Detailed information for compound 1072339

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.318 | Formula: C23H18Cl2F2N4O
  • H donors: 1 H acceptors: 2 LogP: 6.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)n1nc(c(c1n1cccc1)C)C(=O)NCCc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C23H18Cl2F2N4O/c1-14-21(22(32)28-9-8-15-4-6-17(24)18(25)12-15)29-31(23(14)30-10-2-3-11-30)20-7-5-16(26)13-19(20)27/h2-7,10-13H,8-9H2,1H3,(H,28,32)
  • InChiKey: GSGNXDQKXQCLBM-UHFFFAOYSA-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 cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.009 0.1711 0.3716
Brugia malayi glutathione reductase 0.004 0.0611 0.0697
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0181 0.0298
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0057 0.0995 0.1341
Schistosoma mansoni ap endonuclease 0.0019 0.017 0.0376
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.017 0.0274
Leishmania major trypanothione reductase 0.004 0.0611 0.1255
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.017 0.027
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0219 0.4521 1
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0181 0.0295
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0181 0.0133
Brugia malayi Pre-SET motif family protein 0.0059 0.1043 0.1191
Plasmodium falciparum thioredoxin reductase 0.004 0.0611 0.1289
Toxoplasma gondii thioredoxin reductase 0.004 0.0611 0.1255
Echinococcus multilocularis GPCR, family 2 0.0016 0.0103 0.0138
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.2688 0.3069
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.017 0.0194
Schistosoma mansoni hypothetical protein 0.0016 0.0103 0.0227
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.01 0.1924 0.4193
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0219 0.4521 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0014 0.0049 0.0056
Schistosoma mansoni hypothetical protein 0.0016 0.0103 0.0227
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0181 0.0295
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.004 0.0611 0.1255
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.017 0.027
Brugia malayi Pre-SET motif family protein 0.0414 0.8756 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0805 0.1085
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0414 0.8756 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0214 0.4403 0.9737
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0181 0.04
Echinococcus granulosus tumor protein p63 0.0353 0.7425 1
Leishmania major guanosine monophosphate reductase 0.0219 0.4521 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0181 0.0298
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0181 0.04
Onchocerca volvulus Putative GMP reductase 0.0095 0.1807 0.1807
Echinococcus granulosus dna polymerase kappa 0.002 0.0181 0.0244
Mycobacterium tuberculosis Probable reductase 0.009 0.1711 0.3716
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.017 0.0229
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0214 0.4403 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.051 0.0582
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0103 0.0138
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.017 0.027
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0181 0.0298
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0219 0.4521 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0219 0.4521 0.6089
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0059 0.1043 0.2222
Leishmania major DNA polymerase eta, putative 0.002 0.0181 0.0295
Schistosoma mansoni hypothetical protein 0.0016 0.0103 0.0227
Loa Loa (eye worm) hypothetical protein 0.0016 0.0103 0.0117
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0103 0.0117
Loa Loa (eye worm) hypothetical protein 0.0035 0.051 0.0582
Loa Loa (eye worm) glutathione reductase 0.004 0.0611 0.0697
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0219 0.4521 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.01 0.193 0.4205
Plasmodium vivax SET domain protein, putative 0.0059 0.1043 0.2282
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0805 0.1782
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0181 0.0298
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0861 0.0983
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0119 0.2348 0.2267
Echinococcus granulosus dna polymerase eta 0.002 0.0181 0.0244
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0095 0.1807 0.2063
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0059 0.1043 0.2307
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0103 0.0117
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0181 0.0207
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0181 0.0298
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0014 0.0049 0.0003
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0119 0.2348 0.5141
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0014 0.0049 0.0066
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.2688 0.3069
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0861 0.0983
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0181 0.0295
Echinococcus granulosus thioredoxin glutathione reductase 0.004 0.0622 0.0838
Loa Loa (eye worm) hypothetical protein 0.002 0.0181 0.0207
Mycobacterium leprae PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD) 0.01 0.1924 0.0759
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0181 0.0207
Leishmania major DNA polymerase kappa, putative 0.002 0.0181 0.0295
Echinococcus multilocularis dna polymerase kappa 0.002 0.0181 0.0244
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0805 0.1085
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0181 0.0298
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.0875 0.1935
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0181 0.0295
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0805 0.1782
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0181 0.0244
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.009 0.1711 0.3716
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.017 0.0194
Brugia malayi GMP reductase 0.0095 0.1807 0.2063
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.1043 0.2307
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0095 0.1807 0.2063
Plasmodium vivax glutathione reductase, putative 0.004 0.0611 0.1289
Loa Loa (eye worm) hypothetical protein 0.0051 0.0861 0.0983
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0181 0.0133
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0805 0.1782
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.017 0.027
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0181 0.0295
Mycobacterium tuberculosis Putative ferredoxin reductase 0.009 0.1711 0.3716
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0181 0.0298
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0219 0.4521 1
Mycobacterium tuberculosis Probable dehydrogenase 0.009 0.1711 0.3716
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0805 0.092
Echinococcus multilocularis thioredoxin glutathione reductase 0.004 0.0622 0.0838
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0103 0.0117
Echinococcus granulosus histone lysine methyltransferase setb 0.0059 0.1043 0.1405
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.017 0.0229
Brugia malayi MH2 domain containing protein 0.0135 0.2688 0.3069
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0181 0.0207
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0059 0.1043 0.1405
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0181 0.0298
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0805 0.092
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0219 0.4521 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0181 0.0298
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.01 0.193 0.4205
Trypanosoma cruzi GMP reductase 0.0219 0.4521 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.017 0.0278
Onchocerca volvulus 0.0052 0.0875 0.0875
Schistosoma mansoni ap endonuclease 0.0019 0.017 0.0376
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.1043 0.2307
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0181 0.0295
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0014 0.0049 0.0003
Leishmania major inosine-5-monophosphate dehydrogenase 0.0219 0.4521 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0181 0.0298
Loa Loa (eye worm) IMP dehydrogenase 1 0.0219 0.4521 0.5163
Echinococcus multilocularis dna polymerase eta 0.002 0.0181 0.0244
Echinococcus multilocularis tumor protein p63 0.0353 0.7425 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.017 0.027
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.1043 0.2307
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.017 0.0278
Giardia lamblia DINP protein human, muc B family 0.002 0.0181 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0103 0.0138
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0014 0.0049 0.0109
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0219 0.4521 1
Schistosoma mansoni DNA polymerase eta 0.002 0.0181 0.04
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0214 0.4403 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0181 0.0295
Trypanosoma cruzi trypanothione reductase, putative 0.004 0.0611 0.1255
Trypanosoma brucei GMP reductase 0.0219 0.4521 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1043 0.1191
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0181 1
Toxoplasma gondii exonuclease III APE 0.0019 0.017 0.027
Loa Loa (eye worm) GMP reductase 0.0095 0.1807 0.2063
Loa Loa (eye worm) hypothetical protein 0.0052 0.0875 0.0999
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0181 0.0298
Trypanosoma cruzi GMP reductase 0.0219 0.4521 1
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0219 0.4521 0.5163
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.017 0.0122
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.017 0.917
Mycobacterium tuberculosis Probable oxidoreductase 0.01 0.193 0.4205
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.01 0.193 0.0778
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.017 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0219 0.4521 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.017 0.027
Schistosoma mansoni hypothetical protein 0.0035 0.051 0.1128
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0059 0.1043 0.1405
Schistosoma mansoni hypothetical protein 0.0016 0.0103 0.0227
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.009 0.1711 0.3716
Plasmodium vivax thioredoxin reductase, putative 0.004 0.0611 0.1289
Brugia malayi Thioredoxin reductase 0.004 0.0611 0.0697
Trypanosoma brucei unspecified product 0.002 0.0181 0.0298
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0861 0.0983
Onchocerca volvulus 0.0059 0.1043 0.1043
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.017 0.0122
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0014 0.0049 0.0003
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0103 0.0138
Echinococcus granulosus GPCR family 2 0.0016 0.0103 0.0138
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0181 0.0295
Loa Loa (eye worm) thioredoxin reductase 0.004 0.0611 0.0697
Toxoplasma gondii IMP dehydrogenas 0.0219 0.4521 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0014 0.0049 0.0003
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0103 0.0138
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0219 0.4521 1
Trypanosoma brucei trypanothione reductase 0.004 0.0611 0.1258
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0014 0.0049 0.5
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0181 0.0295
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0805 0.1085
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0014 0.0049 0.0066
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0219 0.4521 0.6089
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0181 0.0298
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0181 0.0244
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0181 0.0298
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0181 0.0295
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0805 0.1085
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0181 0.0298
Plasmodium falciparum glutathione reductase 0.004 0.0611 0.1289

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 310 nM Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells ChEMBL. 19595596
Ki (binding) = 1291 nM Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells ChEMBL. 19595596

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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