Detailed information for compound 22985

Basic information

Technical information
  • TDR Targets ID: 22985
  • Name: 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H -pyrrol-2-yl]benzoic acid
  • MW: 432.513 | Formula: C29H24N2O2
  • H donors: 2 H acceptors: 3 LogP: 6.62 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(cc1)c1ccc([nH]1)c1cc(c2ccccc2)c2c(n1)c(ccc2)C(C)C
  • InChi: 1S/C29H24N2O2/c1-18(2)22-9-6-10-23-24(19-7-4-3-5-8-19)17-27(31-28(22)23)26-16-15-25(30-26)20-11-13-21(14-12-20)29(32)33/h3-18,30H,1-2H3,(H,32,33)
  • InChiKey: LSGNKLDHMQVTEK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[5-(8-isopropyl-4-phenyl-2-quinolyl)-1H-pyrrol-2-yl]benzoic acid
  • 4-[5-(4-phenyl-8-propan-2-yl-quinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens retinoic acid receptor, gamma Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, alpha Starlite/ChEMBL References
Homo sapiens retinoic acid receptor, beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog Get druggable targets OG5_131607 All targets in OG5_131607
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131607 All targets in OG5_131607
Brugia malayi nuclear hormone receptor Get druggable targets OG5_131607 All targets in OG5_131607
Loa Loa (eye worm) nuclear receptor nhr-7B Get druggable targets OG5_131607 All targets in OG5_131607
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0036 0.0065 0.005
Entamoeba histolytica transcription factor BTF3, putative 0.0042 0.0102 0.0197
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0097 0.0465 0.0465
Trypanosoma cruzi DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Echinococcus granulosus 6 phosphofructokinase 0.0111 0.0559 0.0517
Loa Loa (eye worm) hypothetical protein 0.0037 0.0066 0.0037
Trypanosoma brucei DNA polymerase IV, putative 0.0062 0.0238 0.0459
Brugia malayi exodeoxyribonuclease III family protein 0.0042 0.01 0.0111
Brugia malayi Nuclear hormone receptor-like 1 0.0037 0.0066 0.0044
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0037 0.0066 0.0066
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0037 0.0066 0.0037
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0037 0.0066 0.0066
Brugia malayi beta-lactamase 0.0036 0.0065 0.0043
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0102 0.0165
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0135 0.0721 0.135
Trichomonas vaginalis set domain proteins, putative 0.0766 0.492 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0317 0.193 0.4457
Brugia malayi photoreceptor-specific nuclear receptor 0.0037 0.0066 0.0044
Plasmodium vivax glutathione reductase, putative 0.0096 0.0462 0.9926
Loa Loa (eye worm) glutaminase 0.0607 0.3862 0.7613
Schistosoma mansoni coup transcription factor 0.0037 0.0066 0.0022
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Brugia malayi Pre-SET motif family protein 0.0097 0.0465 0.084
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.0047 0.0007
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0062 0.0238 0.0238
Leishmania major trypanothione reductase 0.0096 0.0462 0.0987
Trypanosoma brucei pyruvate kinase 1 0.0034 0.0047 0.0008
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0146 0.0796 0.1884
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0042 0.01 0.0263
Toxoplasma gondii hypothetical protein 0.0086 0.0396 0.7203
Schistosoma mansoni microtubule-associated protein tau 0.1529 1 1
Echinococcus granulosus pyruvate kinase 0.0034 0.0047 0.0004
Mycobacterium tuberculosis Probable oxidoreductase 0.0243 0.1443 0.6585
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0109 0.0154
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.0047 0.0502
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0065 0.099
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0316 0.1928 0.8868
Plasmodium falciparum thioredoxin reductase 0.0096 0.0462 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0037 0.0066 0.0036
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0648 0.4133 0.8393
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.0559 0.102
Brugia malayi phosphofructokinase 0.0111 0.0559 0.1027
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0037 0.0066 0.0066
Schistosoma mansoni ap endonuclease 0.0042 0.01 0.0056
Loa Loa (eye worm) runx1 0.0056 0.0197 0.0299
Echinococcus granulosus ecdysone induced protein 78C 0.0037 0.0066 0.0022
Brugia malayi Thioredoxin reductase 0.0096 0.0462 0.0833
Loa Loa (eye worm) beta-lactamase 0.0036 0.0065 0.0036
Plasmodium falciparum basic transcription factor 3b, putative 0.0042 0.0102 0.1839
Loa Loa (eye worm) hypothetical protein 0.0039 0.0083 0.0072
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0065 0.0021
Plasmodium vivax basic transcription factor 3b, putative 0.0042 0.0102 0.1825
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0094 0.0449 0.0956
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0648 0.4133 0.8393
Onchocerca volvulus 0.0766 0.492 0.9481
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0135 0.0721 0.1773
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0111 0.0559 0.1307
Echinococcus multilocularis Protein lozenge 0.0056 0.0197 0.0197
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.0559 0.102
Giardia lamblia DINP protein human, muc B family 0.0062 0.0238 0.0528
Brugia malayi CXXC zinc finger family protein 0.0034 0.0049 0.0011
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0146 0.0796 0.1777
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0047 0.0053
Mycobacterium ulcerans DNA polymerase IV 0.0062 0.0238 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0037 0.0066 0.0044
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0037 0.0066 0.0022
Trypanosoma brucei unspecified product 0.0043 0.0109 0.0154
Mycobacterium ulcerans hypothetical protein 0.0352 0.2169 0.5565
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.0102 0.0138
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0037 0.0066 0.0044
Trypanosoma cruzi DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Mycobacterium tuberculosis Conserved hypothetical protein 0.0062 0.0238 0.0915
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0097 0.0465 0.0423
Mycobacterium leprae Probable lipase LipE 0.0036 0.0065 0.0095
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0033 0.0044 0.0509
Plasmodium vivax thioredoxin reductase, putative 0.0096 0.0462 0.9926
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0047 0.0008
Toxoplasma gondii ABC1 family protein 0.0036 0.0065 0.0846
Loa Loa (eye worm) hypothetical protein 0.0036 0.0065 0.0036
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.0559 0.1307
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0648 0.4133 1
Echinococcus granulosus expressed protein 0.038 0.2351 0.2317
Trypanosoma brucei DNA polymerase IV, putative 0.0062 0.0238 0.0459
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0065 0.0036
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0042 0.01 0.0132
Trichomonas vaginalis DNA polymerase eta, putative 0.0062 0.0238 0.0443
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.01 0.016
Schistosoma mansoni cpg binding protein 0.0034 0.0049 0.0005
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0062 0.0238 0.0195
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.0559 0.1216
Echinococcus multilocularis transcription factor btf3 0.0042 0.0102 0.0102
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0146 0.0796 0.0755
Mycobacterium tuberculosis Conserved hypothetical protein 0.0352 0.2169 1
Brugia malayi Muscleblind-like protein 0.0151 0.083 0.1568
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0096 0.0462 0.1966
Brugia malayi ImpB/MucB/SamB family protein 0.0062 0.0238 0.0388
Toxoplasma gondii exonuclease III APE 0.0042 0.01 0.151
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0109 0.0154
Mycobacterium tuberculosis Probable reductase 0.0219 0.128 0.582
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0065 0.009
Giardia lamblia Fructose-bisphosphate aldolase 0.0648 0.4133 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0037 0.0066 0.0044
Brugia malayi 6-phosphofructokinase 0.0111 0.0559 0.1027
Schistosoma mansoni DNA polymerase eta 0.0088 0.0411 0.0369
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0065 0.0095
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0109 0.0154
Treponema pallidum exodeoxyribonuclease (exoA) 0.0042 0.01 0.0191
Toxoplasma gondii NAC domain-containing protein 0.0042 0.0102 0.1558
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.0559 0.1097
Treponema pallidum fructose-bisphosphate aldolase 0.0648 0.4133 1
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.0559 0.1097
Leishmania major DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Echinococcus granulosus survival motor neuron protein 1 0.024 0.1417 0.1379
Mycobacterium tuberculosis Probable dehydrogenase 0.0219 0.128 0.582
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0037 0.0066 0.0066
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0065 0.009
Trypanosoma cruzi trypanothione reductase, putative 0.0096 0.0462 0.0987
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0669 0.4277 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0037 0.0066 0.0022
Loa Loa (eye worm) phosphofructokinase 0.0111 0.0559 0.102
Echinococcus granulosus disco interacting protein 2 0.0039 0.0083 0.004
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0316 0.1928 0.4935
Plasmodium vivax SET domain protein, putative 0.0097 0.0465 1
Toxoplasma gondii thioredoxin reductase 0.0096 0.0462 0.8475
Mycobacterium ulcerans 6-phosphofructokinase 0.0111 0.0559 0.1348
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0219 0.128 0.582
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0037 0.0066 0.0044
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0062 0.0238 0.0195
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0037 0.0066 0.0022
Loa Loa (eye worm) hypothetical protein 0.0036 0.0065 0.0036
Onchocerca volvulus 0.0036 0.0065 0.0035
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0037 0.0066 0.0022
Brugia malayi Disco-interacting protein 2 homolog 0.0039 0.0083 0.0079
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0146 0.0796 0.1777
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0037 0.0066 0.0037
Schistosoma mansoni lozenge 0.0056 0.0197 0.0154
Plasmodium falciparum thioredoxin reductase 0.0033 0.0044 0.0513
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0146 0.0796 0.0796
Echinococcus multilocularis microtubule associated protein 2 0.1529 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0065 0.009
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0243 0.1443 0.7421
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0037 0.0066 0.0022
Loa Loa (eye worm) hypothetical protein 0.0769 0.4943 0.9771
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0065 0.01
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0033 0.0044 0.0513
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0033 0.0044 0.0509
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0115 0.0586 0.128
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0042 0.01 0.0132
Brugia malayi nuclear receptor NHR-88 0.0037 0.0066 0.0044
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0033 0.0044 0.0044
Leishmania major mitochondrial DNA polymerase beta 0.0669 0.4277 1
Echinococcus granulosus transcription factor btf3 0.0042 0.0102 0.0059
Schistosoma mansoni RAR-like nuclear receptor 0.0037 0.0066 0.0022
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0062 0.0238 0.0915
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0042 0.01 0.0191
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0065 0.005
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0119 0.0612 0.1126
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0111 0.0559 0.2423
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0135 0.0721 0.068
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0094 0.0449 0.0956
Loa Loa (eye worm) hypothetical protein 0.0097 0.0465 0.0833
Loa Loa (eye worm) ICD-1 protein 0.0042 0.0102 0.0109
Echinococcus multilocularis muscleblind protein 1 0.0151 0.083 0.083
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0037 0.0066 0.0022
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0317 0.193 0.4457
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0033 0.0044 0.8662
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0037 0.0066 0.0022
Loa Loa (eye worm) glutaminase 2 0.0607 0.3862 0.7613
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0673 0.4302 0.849
Trichomonas vaginalis glutathione reductase, putative 0.0033 0.0044 0.0046
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0034 0.0047 0.0016
Onchocerca volvulus 0.0034 0.0049 0.0004
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0148 0.0207
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.0559 0.1097
Loa Loa (eye worm) hypothetical protein 0.0036 0.0065 0.0036
Giardia lamblia Pyruvate kinase 0.0034 0.0047 0.0063
Mycobacterium ulcerans beta-lactamase 0.0036 0.0065 0.0056
Echinococcus granulosus pyruvate kinase 0.0034 0.0047 0.0004
Echinococcus granulosus muscleblind protein 0.0151 0.083 0.0789
Brugia malayi 6-phosphofructokinase 0.0111 0.0559 0.1027
Schistosoma mansoni hypothetical protein 0.0049 0.0148 0.0104
Schistosoma mansoni nuclear hormone receptor 0.0037 0.0066 0.0022
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0065 0.005
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0042 0.01 0.0191
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0037 0.0066 0.0037
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0135 0.0721 0.3185
Schistosoma mansoni cpg binding protein 0.0034 0.0049 0.0005
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0042 0.01 0.0132
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0243 0.1443 0.6585
Onchocerca volvulus 0.0449 0.281 0.5375
Loa Loa (eye worm) hypothetical protein 0.0037 0.0066 0.0037
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0065 0.009
Loa Loa (eye worm) steroid hormone receptor 0.0037 0.0066 0.0037
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0047 0.0053
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0037 0.0066 0.0044
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.01 0.016
Mycobacterium tuberculosis Conserved protein 0.0036 0.0065 0.01
Brugia malayi glutaminase DH11.1 0.0607 0.3862 0.7614
Echinococcus granulosus Solute carrier family 22 5 0.1053 0.6833 0.6819
Schistosoma mansoni survival motor neuron protein 0.0049 0.0148 0.0104
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0065 0.01
Echinococcus multilocularis thyroid hormone receptor alpha 0.0037 0.0066 0.0066
Echinococcus multilocularis cpg binding protein 0.0034 0.0049 0.0049
Onchocerca volvulus 0.0037 0.0066 0.0036
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0037 0.0066 0.0037
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0219 0.128 0.582
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0037 0.0066 0.0044
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.0559 0.0517
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0648 0.4133 0.8393
Mycobacterium tuberculosis Conserved protein 0.0036 0.0065 0.01
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0219 0.128 0.582
Trypanosoma brucei transcription factor BTF3, putative 0.0042 0.0102 0.0138
Echinococcus granulosus cpg binding protein 0.0034 0.0049 0.0005
Brugia malayi glutathione reductase 0.0096 0.0462 0.0833
Trypanosoma brucei DNA polymerase IV, putative 0.0062 0.0238 0.0459
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0648 0.4133 0.8393
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.0124 0.1977
Echinococcus multilocularis FTZ F1 alpha 0.0037 0.0066 0.0066
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0648 0.4133 0.8393
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.0559 0.1307
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.0559 0.1097
Onchocerca volvulus 0.0049 0.0148 0.0195
Echinococcus multilocularis muscleblind protein 0.0151 0.083 0.083
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0065 0.01
Plasmodium falciparum pyruvate kinase 0.0034 0.0047 0.0592
Brugia malayi nuclear hormone receptor 0.0037 0.0066 0.0044
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0065 0.01
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0039 0.0083 0.004
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0065 0.01
Leishmania major DNA polymerase eta, putative 0.0088 0.0411 0.0867
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0037 0.0066 0.0022
Schistosoma mansoni retinoic acid receptor RXR 0.0037 0.0066 0.0022
Onchocerca volvulus 0.0036 0.0065 0.0035
Echinococcus multilocularis expressed protein 0.038 0.2351 0.2351
Brugia malayi Pre-SET motif family protein 0.0673 0.4302 0.8491
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0065 0.01
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0065 0.0043
Loa Loa (eye worm) glutathione reductase 0.0096 0.0462 0.0827
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0097 0.0465 0.0465
Echinococcus multilocularis pyruvate kinase 0.0034 0.0047 0.0047
Trypanosoma cruzi transcription factor btf3, putative 0.0042 0.0102 0.0138
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0806 0.5187 1
Brugia malayi nuclear hormone receptor 0.0787 0.5058 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0042 0.01 0.01
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0065 0.0056
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0065 0.0065
Schistosoma mansoni thyroid hormone receptor 0.0037 0.0066 0.0022
Giardia lamblia NADH oxidase lateral transfer candidate 0.0033 0.0044 0.0055
Loa Loa (eye worm) hypothetical protein 0.0449 0.281 0.5513
Loa Loa (eye worm) hypothetical protein 0.0037 0.0066 0.0037
Trypanosoma cruzi DNA polymerase eta, putative 0.0088 0.0411 0.0867
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.0559 0.1307
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0037 0.0066 0.0022
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0065 0.0056
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0219 0.128 0.582
Loa Loa (eye worm) hypothetical protein 0.0036 0.0065 0.0036
Echinococcus multilocularis survival motor neuron protein 1 0.024 0.1417 0.1417
Trypanosoma brucei DNA polymerase eta, putative 0.0088 0.0411 0.0867
Loa Loa (eye worm) hypothetical protein 0.0037 0.0066 0.0037
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0243 0.1443 0.6585
Mycobacterium ulcerans glutaminase 0.0607 0.3862 1
Plasmodium falciparum glutathione reductase 0.0096 0.0462 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0316 0.1928 1
Brugia malayi Steroid receptor seven-up type 2 0.0037 0.0066 0.0044
Echinococcus multilocularis disco interacting protein 2 0.0039 0.0083 0.0083
Schistosoma mansoni pyruvate kinase 0.0034 0.0047 0.0004
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0042 0.01 0.0132
Loa Loa (eye worm) thioredoxin reductase 0.0096 0.0462 0.0827
Loa Loa (eye worm) hypothetical protein 0.0037 0.0066 0.0037
Loa Loa (eye worm) hypothetical protein 0.0037 0.0066 0.0037
Schistosoma mansoni terminal deoxycytidyl transferase 0.0062 0.0238 0.0195
Entamoeba histolytica hypothetical protein 0.0042 0.0102 0.0197
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0065 0.0021
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0065 0.009
Loa Loa (eye worm) hypothetical protein 0.0151 0.083 0.1562
Trypanosoma brucei unspecified product 0.0043 0.0109 0.0154
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0086 0.0396 0.85
Trichomonas vaginalis esterase, putative 0.0036 0.0065 0.009
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0135 0.0721 0.1773
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0094 0.0449 0.0956
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0033 0.0044 0.0435
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0146 0.0796 0.1777
Echinococcus granulosus dna polymerase eta 0.0088 0.0411 0.0369
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0648 0.4133 1
Leishmania major DNA polymerase eta, putative 0.0045 0.0124 0.0189
Brugia malayi beta-NAC-like protein 0.0042 0.0102 0.0116
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0037 0.0066 0.0066
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0648 0.4133 0.8393
Loa Loa (eye worm) hypothetical protein 0.0037 0.0066 0.0037
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0042 0.01 0.0105
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0037 0.0066 0.0037
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0648 0.4133 0.8393
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0146 0.0796 0.1777
Mycobacterium ulcerans pyruvate kinase 0.0034 0.0047 0.0009
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0093 0.0441 0.0399
Echinococcus granulosus thioredoxin glutathione reductase 0.0096 0.0462 0.042
Loa Loa (eye worm) hypothetical protein 0.0151 0.083 0.1562
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0037 0.0066 0.0022
Mycobacterium ulcerans DNA polymerase IV 0.0062 0.0238 0.0509
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0062 0.0238 0.0459
Loa Loa (eye worm) hypothetical protein 0.0088 0.0411 0.0725
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0037 0.0066 0.0044
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0042 0.01 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0065 0.0036
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.01 0.1782
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0097 0.0465 0.0423
Treponema pallidum NADH oxidase 0.0033 0.0044 0.0055
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0037 0.0066 0.0022
Echinococcus multilocularis 6 phosphofructokinase 0.0111 0.0559 0.0559
Echinococcus multilocularis ecdysone induced protein 78C 0.0037 0.0066 0.0066
Schistosoma mansoni steroid hormone receptor ad4bp 0.0037 0.0066 0.0022
Plasmodium vivax pyruvate kinase, putative 0.0034 0.0047 0.0588
Schistosoma mansoni ap endonuclease 0.0042 0.01 0.0056
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0065 0.01
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.0766 0.0766
Trypanosoma brucei unspecified product 0.0062 0.0238 0.0459
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0111 0.0559 0.2718
Leishmania major basic transcription factor 3a, putative 0.0042 0.0102 0.0138
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Brugia malayi ecdysteroid receptor 0.0037 0.0066 0.0044
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0037 0.0066 0.0037
Echinococcus granulosus transcription factor Dp 1 0.0085 0.0386 0.0344
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0669 0.4277 1
Loa Loa (eye worm) hypothetical protein 0.0449 0.281 0.5513
Mycobacterium tuberculosis Conserved protein 0.0036 0.0065 0.01
Brugia malayi hypothetical protein 0.024 0.1417 0.2739
Onchocerca volvulus Bile acid receptor homolog 0.0037 0.0066 0.0036
Onchocerca volvulus 0.0097 0.0465 0.0812
Schistosoma mansoni pyruvate kinase 0.0034 0.0047 0.0004
Loa Loa (eye worm) hypothetical protein 0.0037 0.0066 0.0037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0146 0.0796 0.15
Brugia malayi beta-lactamase family protein 0.0036 0.0065 0.0043
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0146 0.0796 0.0755
Schistosoma mansoni thyroid hormone receptor 0.0037 0.0066 0.0022
Toxoplasma gondii hypothetical protein 0.0108 0.0541 1
Schistosoma mansoni transcription factor btf3 0.0042 0.0102 0.0059
Brugia malayi hypothetical protein 0.0449 0.281 0.5516
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0146 0.0796 0.1494
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.0559 0.0517
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.0766 0.0726
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0097 0.0465 0.8538
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0648 0.4133 0.8393
Echinococcus granulosus FTZ F1 alpha 0.0037 0.0066 0.0022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0037 0.0066 0.0037
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0102 0.0165
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0037 0.0066 0.0022
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0135 0.0721 0.1599
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0135 0.0721 0.0721
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0317 0.193 0.4457
Echinococcus multilocularis dna polymerase kappa 0.0062 0.0238 0.0238
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0065 0.0021
Brugia malayi steroid hormone receptor 0.0037 0.0066 0.0044
Chlamydia trachomatis pyruvate kinase 0.0034 0.0047 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.0047 0.0007
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0097 0.0465 0.0423
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0037 0.0066 0.0044
Loa Loa (eye worm) hypothetical protein 0.024 0.1417 0.2734
Echinococcus granulosus histone lysine methyltransferase setb 0.0097 0.0465 0.0423
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0042 0.01 0.0146
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0037 0.0066 0.0044
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0062 0.0238 0.0381
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0042 0.01 0.0056
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0094 0.0449 0.0956
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0135 0.0721 0.068
Onchocerca volvulus 0.0036 0.0065 0.0035
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0037 0.0066 0.0044
Leishmania major pyruvate kinase 0.0034 0.0047 0.0008
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.0047 0.0008
Leishmania major pyruvate kinase 0.0034 0.0047 0.0008
Echinococcus granulosus dna polymerase kappa 0.0062 0.0238 0.0195
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.0559 0.1216
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0219 0.128 0.6556
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0233 0.1374 0.6259
Trypanosoma brucei trypanothione reductase 0.0096 0.0462 0.0987
Plasmodium falciparum glutathione reductase 0.0033 0.0044 0.0513
Brugia malayi beta-lactamase family protein 0.0036 0.0065 0.0043
Brugia malayi ImpB/MucB/SamB family protein 0.0088 0.0411 0.0732
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0097 0.0465 0.0423
Trichomonas vaginalis mercuric reductase, putative 0.0033 0.0044 0.0046
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0037 0.0066 0.0044
Trypanosoma cruzi DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Leishmania major ATP-dependent phosphofructokinase 0.0111 0.0559 0.1216
Trichomonas vaginalis glutaminase, putative 0.0607 0.3862 0.784
Echinococcus multilocularis pyruvate kinase 0.0034 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0036 0.0065 0.0036
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0047 0.0008
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0037 0.0066 0.0044
Echinococcus multilocularis dna polymerase eta 0.0088 0.0411 0.0411
Entamoeba histolytica deoxycytidyl transferase, putative 0.0062 0.0238 0.0528
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Echinococcus multilocularis transcription factor Dp 1 0.0085 0.0386 0.0386
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0049 0.0004
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0102 0.0165
Schistosoma mansoni glutaminase 0.0607 0.3862 0.3835
Toxoplasma gondii NADPH-glutathione reductase 0.0033 0.0044 0.0435
Mycobacterium ulcerans lipase LipD 0.0036 0.0065 0.0056
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0037 0.0066 0.0066
Schistosoma mansoni lipoxygenase 0.0099 0.0482 0.044
Schistosoma mansoni cpg binding protein 0.0034 0.0049 0.0005
Onchocerca volvulus 0.0039 0.0083 0.007
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0065 0.005
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0062 0.0238 0.0443
Mycobacterium ulcerans hypothetical protein 0.0036 0.0065 0.0056
Schistosoma mansoni lipoxygenase 0.0142 0.0766 0.0726
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0787 0.5058 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0062 0.0238 0.0459
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.01 0.1769
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0033 0.0044 0.0513
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.0124 0.0189
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0037 0.0066 0.0022
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0037 0.0066 0.0044
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0669 0.4277 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0096 0.0462 0.0462

Activities

Activity type Activity value Assay description Source Reference
ED30 (functional) > 10000 nM Agonistic activity of the compound was evaluated by HL-60 cell differentiation activity; Not detectable ChEMBL. 11354380
ED30 (functional) > 10000 nM Agonistic activity of the compound was evaluated by HL-60 cell differentiation activity; Not detectable ChEMBL. 11354380
IC50 (functional) = 6.4 nM Antagonistic activity of the compound was evaluated in terms of inhibition of HL-60 cell differentiation activity by ATRA (10 nM) ChEMBL. 11354380
IC50 (functional) = 6.4 nM Antagonistic activity of the compound was evaluated in terms of inhibition of HL-60 cell differentiation activity by ATRA (10 nM) ChEMBL. 11354380
IC50 (functional) = 31.2 nM Antagonistic activity of the compound was evaluated in terms of inhibition of Retinoic acid receptor alpha transactivation by ATRA (50 nM) ChEMBL. 11354380
IC50 (functional) = 31.2 nM Antagonistic activity of the compound was evaluated in terms of inhibition of Retinoic acid receptor alpha transactivation by ATRA (50 nM) ChEMBL. 11354380
IC50 (functional) > 3000 nM Antagonistic activity of the compound was evaluated in terms of inhibition of Retinoic acid receptor beta transactivation by ATRA (50 nM); Not detectable ChEMBL. 11354380
IC50 (functional) > 3000 nM Antagonistic activity of the compound was evaluated in terms of inhibition of Retinoic acid receptor gamma transactivation by ATRA (50 nM); Not detectable ChEMBL. 11354380
IC50 (functional) > 3000 nM Antagonistic activity of the compound was evaluated in terms of inhibition of Retinoic acid receptor beta transactivation by ATRA (50 nM); Not detectable ChEMBL. 11354380
IC50 (functional) > 3000 nM Antagonistic activity of the compound was evaluated in terms of inhibition of Retinoic acid receptor gamma transactivation by ATRA (50 nM); Not detectable ChEMBL. 11354380
Relative EC30 (binding) > 3000 Retinoid activity of the compound at Retinoic acid receptor alpha was evaluated relative to that of All-trans retinoic acids(Mean of ATRA EC50 = 1.06 nM); Not detectable ChEMBL. 11354380
Relative EC30 (binding) > 3000 Retinoid activity of the compound at Retinoic acid receptor gamma was evaluated relative to that of All-trans retinoic acids(Mean of ATRA EC50 = 0.26 nM) ChEMBL. 11354380
Relative EC30 (binding) > 3000 Retinoid activity of the compound at Retinoic acid receptor beta was evaluated relative to that of All-trans retinoic acids(Mean of ATRA EC50 = 1.02 nM); Not detectable ChEMBL. 11354380
Relative EC30 (binding) > 3000 Retinoid activity of the compound at Retinoic acid receptor alpha was evaluated relative to that of All-trans retinoic acids(Mean of ATRA EC50 = 1.06 nM); Not detectable ChEMBL. 11354380
Relative EC30 (binding) > 3000 Retinoid activity of the compound at Retinoic acid receptor beta was evaluated relative to that of All-trans retinoic acids(Mean of ATRA EC50 = 1.02 nM); Not detectable ChEMBL. 11354380
Relative EC30 (binding) > 3000 Retinoid activity of the compound at Retinoic acid receptor gamma was evaluated relative to that of All-trans retinoic acids(Mean of ATRA EC50 = 0.26 nM) ChEMBL. 11354380
Relative IC50 (binding) = 1.8 In vitro binding affinity of the compound towards Retinoic acid receptor alpha evaluated relative to that of All-trans retinoic acids(Mean of ATRA IC50 = 0.66 nM) ChEMBL. 11354380
Relative IC50 (binding) = 432 In vitro binding affinity of the compound towards Retinoic acid receptor gamma evaluated relative to that of All-trans retinoic acids(Mean of ATRA IC50 = 0.42 nM) ChEMBL. 11354380
Relative IC50 (binding) = 535 In vitro binding affinity of the compound towards Retinoic acid receptor beta evaluated relative to that of All-trans retinoic acids(Mean of ATRA IC50 = 0.52 nM) ChEMBL. 11354380
Relative IC50 (binding) = 1.8 In vitro binding affinity of the compound towards Retinoic acid receptor alpha evaluated relative to that of All-trans retinoic acids(Mean of ATRA IC50 = 0.66 nM) ChEMBL. 11354380
Relative IC50 (binding) = 432 In vitro binding affinity of the compound towards Retinoic acid receptor gamma evaluated relative to that of All-trans retinoic acids(Mean of ATRA IC50 = 0.42 nM) ChEMBL. 11354380
Relative IC50 (binding) = 535 In vitro binding affinity of the compound towards Retinoic acid receptor beta evaluated relative to that of All-trans retinoic acids(Mean of ATRA IC50 = 0.52 nM) ChEMBL. 11354380

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11354380

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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