Detailed information for compound 939594

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.344 | Formula: C19H18O4
  • H donors: 2 H acceptors: 3 LogP: 3.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](C[C@@H](c1c(O)oc2c(c1=O)cccc2)c1ccccc1)O
  • InChi: 1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20,22H,11H2,1H3/t12-,15-/m1/s1
  • InChiKey: ITRHMRDQFXQTDH-IUODEOHRSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0673 0.7323 0.7323
Trichomonas vaginalis PIKK family atypical protein kinase 0.054 0.5795 0.5795
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0058 0.0227 0.0196
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0058 0.0227 0.0227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0488 0.5185 0.5185
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0058 0.0227 0.0227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0673 0.7323 0.7323
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0058 0.0227 0.0227
Loa Loa (eye worm) cytochrome P450 family protein 0.0073 0.039 0.036
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0058 0.0227 0.0196
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0058 0.0227 0.0196
Trichomonas vaginalis conserved hypothetical protein 0.0113 0.0855 0.0855
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0905 1 1
Brugia malayi Serotonin receptor 0.0484 0.514 0.5124
Loa Loa (eye worm) hypothetical protein 0.0113 0.0855 0.0826
Trichomonas vaginalis PIKK family atypical protein kinase 0.0673 0.7323 0.7323
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0058 0.0227 0.0196
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.023 0.2213 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0058 0.0227 0.0196
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.1755 0.1755
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.023 0.2213 0.2188
Loa Loa (eye worm) FKBP5 protein 0.023 0.2213 0.2188
Loa Loa (eye worm) phosphatidylinositol 3 0.0058 0.0227 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0171 0.1529 0.1529
Brugia malayi Cytochrome P450 family protein 0.0047 0.0095 0.0064
Trypanosoma brucei target of rapamycin kinase 3, putative 0.072 0.7871 0.7822
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0905 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.3056 0.3056
Trichomonas vaginalis PIKK family atypical protein kinase 0.0905 1 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0303 0.3056 0.2895
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.023 0.2213 0.2188
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.0227 0.0227
Schistosoma mansoni phosphatidylinositol 3-kinase class 0.0058 0.0227 0.0153
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0058 0.0227 0.0227
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0171 0.1529 0.1502
Echinococcus multilocularis fk506 binding protein 0.023 0.2213 0.2188
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0058 0.0227 0.0196
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0171 0.1529 0.1332
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0171 0.1529 0.1332
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0058 0.0227 0.0196
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0905 1 1
Giardia lamblia GTOR 0.0905 1 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0673 0.7323 1
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0058 0.0227 0.0196
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0058 0.0227 0.0196
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.023 0.2213 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.072 0.7871 0.7822
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0058 0.0227 0.0227
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0058 0.0227 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0673 0.7323 0.7323
Trichomonas vaginalis PIKK family atypical protein kinase 0.0607 0.6561 0.6561
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.023 0.2213 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.023 0.2213 0.2032
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0171 0.1529 0.1502
Loa Loa (eye worm) hypothetical protein 0.0191 0.1755 0.1729
Loa Loa (eye worm) phosphatidylinositol 3 0.0058 0.0227 0.0196
Entamoeba histolytica hypothetical protein 0.0171 0.1529 0.1332
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0058 0.0227 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0673 0.7323 0.7323
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.023 0.2213 0.2032
Schistosoma mansoni immunophilin 0.0199 0.1847 0.1785
Loa Loa (eye worm) cytochrome P450 family protein 0.0073 0.039 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.3056 0.3056
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0058 0.0227 0.0227
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0058 0.0227 0.0196
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.023 0.2213 0.2032
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0058 0.0227 0.0227
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0303 0.3056 0.3035
Schistosoma mansoni immunophilin 0.023 0.2213 0.2154
Loa Loa (eye worm) phosphatidylinositol 3 0.0058 0.0227 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0488 0.5194 0.5194
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0905 1 1
Mycobacterium leprae conserved hypothetical protein 0.0058 0.0227 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0058 0.0227 0.0227
Trichomonas vaginalis immunophilin, putative 0.023 0.2213 0.2213
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0058 0.0227 0.0153
Trichomonas vaginalis PIKK family atypical protein kinase 0.0719 0.7862 0.7862
Trichomonas vaginalis PIKK family atypical protein kinase 0.0488 0.5185 0.5185
Trichomonas vaginalis PIKK family atypical protein kinase 0.0488 0.5194 0.5194
Echinococcus multilocularis Zinc finger, PHD finger 0.0058 0.0227 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0171 0.1529 0.1529
Leishmania major peptidylprolyl isomerase-like protein 0.023 0.2213 0.2032
Onchocerca volvulus 0.0058 0.0227 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0303 0.3056 0.3035
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.023 0.2213 0.2032
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0132 0.1081 0.1052
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0058 0.0227 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0905 1 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0058 0.0227 0.0196
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.023 0.2213 0.2032
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0905 1 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0303 0.3056 0.3035
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0113 0.0855 0.0642
Mycobacterium tuberculosis Conserved hypothetical protein 0.0058 0.0227 0.5
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0058 0.0227 0.0196
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0058 0.0227 0.0196
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0303 0.3056 0.2895
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0058 0.0227 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0535 0.5733 0.5733
Trichomonas vaginalis PIKK family atypical protein kinase 0.0587 0.6335 0.6335
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.023 0.2213 0.2213
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0199 0.1847 0.1821
Echinococcus multilocularis 0.0058 0.0227 0.0196
Loa Loa (eye worm) hypothetical protein 0.0058 0.0227 0.0196
Schistosoma mansoni immunophilin 0.023 0.2213 0.2154
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.3056 0.3056
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0171 0.1529 0.1464
Echinococcus multilocularis serine protein kinase ATM 0.0171 0.1529 0.1502
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.3056 0.3056
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.023 0.2213 0.2032
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0905 1 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0905 1 1
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0132 0.1081 0.1052
Trichomonas vaginalis PIKK family atypical protein kinase 0.0905 1 1
Loa Loa (eye worm) CYP4Cod1 0.0073 0.039 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0113 0.0855 0.0855
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0303 0.3056 0.3004
Trichomonas vaginalis PIKK family atypical protein kinase 0.0772 0.8472 0.8472
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0058 0.0227 0.0227
Brugia malayi Cytochrome P450 family protein 0.0073 0.039 0.036
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0058 0.0227 0.0153
Leishmania major cytochrome p450-like protein 0.0073 0.039 0.0167
Trichomonas vaginalis PIKK family atypical protein kinase 0.0488 0.5194 0.5194
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0058 0.0227 0.0227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0719 0.7862 0.7862
Loa Loa (eye worm) hypothetical protein 0.0171 0.1529 0.1502
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0171 0.1529 0.1332
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0058 0.0227 0.0196
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0058 0.0227 0.0227
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.023 0.2213 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0058 0.0227 0.0153
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.023 0.2213 0.2032
Echinococcus granulosus tm gpcr rhodopsin 0.0522 0.5583 0.5569
Trichomonas vaginalis PIKK family atypical protein kinase 0.0673 0.7323 0.7323
Loa Loa (eye worm) hypothetical protein 0.0199 0.1847 0.1821
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0905 1 1
Onchocerca volvulus 0.0058 0.0227 0.5
Schistosoma mansoni hypothetical protein 0.0132 0.1081 0.1013
Brugia malayi Cytochrome P450 family protein 0.0073 0.039 0.036
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0303 0.3056 0.2895
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0058 0.0227 0.0227
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.023 0.2213 0.2188
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0058 0.0227 0.0153
Trichomonas vaginalis PIKK family atypical protein kinase 0.0488 0.5185 0.5185
Trichomonas vaginalis conserved hypothetical protein 0.0132 0.1081 0.1081
Trichomonas vaginalis PIKK family atypical protein kinase 0.0719 0.7862 0.7862
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.023 0.2213 0.2188
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0058 0.0227 0.0196
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0058 0.0227 0.0227
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.023 0.2213 0.2032
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0058 0.0227 0.0196
Loa Loa (eye worm) hypothetical protein 0.0184 0.1682 0.1656
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0171 0.1529 0.1502
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.023 0.2213 0.2188
Loa Loa (eye worm) hypothetical protein 0.0058 0.0227 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.0227 0.0227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0719 0.7862 0.7862
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.023 0.2213 0.2213
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0191 0.1755 0.2153
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0058 0.0227 0.0153
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0522 0.5583 0.5569
Trypanosoma brucei cytochrome P450, putative 0.0073 0.039 0.0167
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0905 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0673 0.7323 0.7323
Loa Loa (eye worm) hypothetical protein 0.0049 0.0114 0.0083
Toxoplasma gondii FATC domain-containing protein 0.0171 0.1529 0.1835
Loa Loa (eye worm) hypothetical protein 0.0132 0.1081 0.1052
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0058 0.0227 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0535 0.5733 0.5733
Schistosoma mansoni hypothetical protein 0.0058 0.0227 0.0153
Trichomonas vaginalis PIKK family atypical protein kinase 0.0488 0.5194 0.5194
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0199 0.1847 0.1821
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0171 0.1529 0.1502
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.023 0.2213 0.2188
Trichomonas vaginalis PIKK family atypical protein kinase 0.054 0.5795 0.5795
Trypanosoma cruzi cytochrome P450, putative 0.0073 0.039 0.0167
Loa Loa (eye worm) phosphatidylinositol kinase 0.0058 0.0227 0.0196
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.023 0.2213 0.2154
Trypanosoma cruzi target of rapamycin kinase 3 0.072 0.7871 0.7822
Trichomonas vaginalis PIKK family atypical protein kinase 0.0171 0.1529 0.1529
Schistosoma mansoni fkbp-rapamycin associated protein 0.0171 0.1529 0.1464
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0058 0.0227 0.0196
Entamoeba histolytica protein kinase rad3, putative 0.0171 0.1529 0.1332
Loa Loa (eye worm) cytochrome P450 family protein 0.0047 0.0095 0.0064
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0905 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0243 0.2356 0.2356
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0428 0.4494 0.4366
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0303 0.3056 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.054 0.5795 0.5795
Trichomonas vaginalis PIKK family atypical protein kinase 0.0303 0.3056 0.3056
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.023 0.2213 0.2032
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0171 0.1529 0.1332
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0905 1 1
Brugia malayi FAT domain containing protein 0.0132 0.1081 0.1052
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0303 0.3056 0.3035
Loa Loa (eye worm) phosphatidylinositol 3 0.0905 1 1
Leishmania major fk506-binding protein 1-like protein 0.023 0.2213 0.2032
Trichomonas vaginalis PIKK family atypical protein kinase 0.0719 0.7862 0.7862
Loa Loa (eye worm) phosphatidylinositol 3 0.0058 0.0227 0.0196
Leishmania major phosphatidylinositol 3-kinase, putative 0.0303 0.3056 0.2895
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0058 0.0227 0.0153
Trichomonas vaginalis fk506-binding protein, putative 0.023 0.2213 0.2213
Echinococcus granulosus serine protein kinase ATM 0.0171 0.1529 0.1502
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0303 0.3056 0.2895
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0058 0.0227 0.0196
Trypanosoma cruzi cytochrome P450, putative 0.0073 0.039 0.0167
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.023 0.2213 0.2032
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0376 0.3892 0.375

Activities

Activity type Activity value Assay description Source Reference
Ki (ADMET) = 3 uM Binding affinity was measured on Cytochrome P450 2C9 ChEMBL. 10956186

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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