Detailed information for compound 1092366

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.83 | Formula: C20H19ClN2O2
  • H donors: 0 H acceptors: 2 LogP: 4.81 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c(C)onc1c1ccccc1Cl)N(c1ccc(c(c1)C)C)C
  • InChi: 1S/C20H19ClN2O2/c1-12-9-10-15(11-13(12)2)23(4)20(24)18-14(3)25-22-19(18)16-7-5-6-8-17(16)21/h5-11H,1-4H3
  • InChiKey: AQTFXVRLAZTPQM-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 G protein-coupled bile acid receptor 1 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
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.008 0.0281
Trichomonas vaginalis esterase, putative 0.0042 0.1082 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0004 0.0005
Mycobacterium leprae conserved hypothetical protein 0.0042 0.1082 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.008 0.0102
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0012 0.0012
Mycobacterium ulcerans beta-lactamase 0.0042 0.1082 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0012 0.0043
Schistosoma mansoni coup transcription factor 0.0012 0.008 0.0232
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.1082 0.3139
Echinococcus granulosus peregrin 0.0029 0.0653 0.2294
Loa Loa (eye worm) hypothetical protein 0.0012 0.008 0.0102
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.1082 1
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0821 0.7391
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0653 0.6033
Plasmodium falciparum phd finger protein, putative 0.0029 0.0653 0.7956
Loa Loa (eye worm) hypothetical protein 0.0042 0.1082 0.1385
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.008 0.008
Plasmodium falciparum pyruvate kinase 2 0.0017 0.027 0.3287
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.008 0.0102
Mycobacterium tuberculosis Conserved protein 0.0042 0.1082 0.0337
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1082 1
Brugia malayi hypothetical protein 0.0037 0.091 0.091
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.008 0.008
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.008 0.0281
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0856 0.1095
Schistosoma mansoni jumonji domain containing protein 0.0075 0.2198 0.6374
Brugia malayi beta-lactamase family protein 0.0042 0.1082 0.1082
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1082 1
Brugia malayi jmjC domain containing protein 0.0095 0.2847 0.2847
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.1082 0.3802
Schistosoma mansoni DNA helicase recq5 0.001 0.0012 0.0035
Loa Loa (eye worm) hypothetical protein 0.0244 0.7814 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.008 0.0281
Mycobacterium tuberculosis Conserved protein 0.0042 0.1082 0.0337
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0821 0.1051
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.008 0.008
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0107 0.0991
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.008 0.008
Onchocerca volvulus 0.0042 0.1082 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.091 0.3195
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0212 0.196
Schistosoma mansoni nuclear hormone receptor 0.0012 0.008 0.0232
Echinococcus granulosus pyruvate kinase 0.0017 0.027 0.0948
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.008 0.008
Toxoplasma gondii PHD-finger domain-containing protein 0.0009 0.0004 0.0036
Loa Loa (eye worm) hypothetical protein 0.0042 0.1082 0.1385
Plasmodium vivax pyruvate kinase, putative 0.0034 0.0821 0.7584
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.008 0.0281
Schistosoma mansoni pyruvate kinase 0.0017 0.027 0.0782
Brugia malayi AF-10 protein 0.0009 0.0004 0.0004
Brugia malayi ecdysteroid receptor 0.0012 0.008 0.008
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.1082 0.1385
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.008 0.0281
Loa Loa (eye worm) hypothetical protein 0.0034 0.0821 0.1051
Echinococcus multilocularis pyruvate kinase 0.0034 0.0821 0.2883
Loa Loa (eye worm) hypothetical protein 0.0012 0.008 0.0102
Echinococcus multilocularis pyruvate kinase 0.0027 0.0582 0.2045
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.008 0.0102
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.0821 0.7584
Echinococcus granulosus pyruvate kinase 0.0017 0.027 0.0948
Echinococcus multilocularis pyruvate kinase 0.0017 0.027 0.0948
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0856 0.2482
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.001 0.0012 0.0148
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0821 0.7584
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.008 0.0281
Echinococcus multilocularis peregrin 0.0029 0.0653 0.2294
Schistosoma mansoni hypothetical protein 0.0037 0.091 0.2638
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.0821 0.7584
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.008 0.008
Trichomonas vaginalis DNA helicase recq1, putative 0.0023 0.0472 0.3742
Plasmodium vivax pyruvate kinase 2, putative 0.0017 0.027 0.2493
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.1082 0.1082
Echinococcus multilocularis pyruvate kinase 0.0034 0.0821 0.2883
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0821 0.7391
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.1082 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0012 0.0043
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.008 0.0281
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.0821 0.0821
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0821 0.7318
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.008 0.0102
Mycobacterium ulcerans hypothetical protein 0.0042 0.1082 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.1082 0.3139
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.008 0.008
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.0821 0.0821
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0856 0.2482
Echinococcus granulosus pyruvate kinase 0.0034 0.0821 0.2883
Entamoeba histolytica hypothetical protein 0.0037 0.091 1
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.1082 0.0337
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0012 0.0112
Plasmodium falciparum pyruvate kinase 0.0034 0.0821 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.1082 0.0337
Loa Loa (eye worm) hypothetical protein 0.001 0.0012 0.0016
Entamoeba histolytica hypothetical protein 0.0037 0.091 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.008 0.0102
Loa Loa (eye worm) hypothetical protein 0.0065 0.1868 0.2391
Loa Loa (eye worm) hypothetical protein 0.0118 0.3632 0.4648
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.1082 0.0337
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0009 0.0004 0.0048
Chlamydia trachomatis pyruvate kinase 0.0034 0.0821 0.5
Echinococcus granulosus pyruvate kinase 0.0034 0.0821 0.2883
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0095 0.2847 1
Brugia malayi steroid hormone receptor 0.0012 0.008 0.008
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.0478 0.4624
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.008 0.008
Loa Loa (eye worm) beta-lactamase 0.0042 0.1082 0.1385
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.008 0.008
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.1082 0.0337
Echinococcus granulosus FTZ F1 alpha 0.0012 0.008 0.0281
Echinococcus multilocularis pyruvate kinase 0.0017 0.027 0.0948
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.008 0.0232
Loa Loa (eye worm) hypothetical protein 0.0042 0.1082 0.1385
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0113 0.3449 1
Leishmania major hypothetical protein, conserved 0.0042 0.1082 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.008 0.0281
Plasmodium vivax hypothetical protein, conserved 0.0042 0.1082 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0478 0.0612
Mycobacterium tuberculosis Conserved protein 0.0042 0.1082 0.0337
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.005 0.1342 0.1717
Schistosoma mansoni DNA helicase recq1 0.001 0.0012 0.0035
Loa Loa (eye worm) hypothetical protein 0.0029 0.0653 0.0836
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0004 0.0004
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.008 0.0102
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0821 0.7391
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.008 0.0102
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0472 0.3742
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1082 1
Trypanosoma brucei pyruvate kinase 1 0.0034 0.0821 0.7584
Echinococcus multilocularis jumonji domain containing protein 0.004 0.1031 0.362
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0821 0.1051
Toxoplasma gondii ABC1 family protein 0.0042 0.1082 1
Echinococcus granulosus bloom syndrome protein 0.0023 0.0472 0.1658
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.0218 0.2018
Brugia malayi Bloom's syndrome protein homolog 0.0023 0.0472 0.0472
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0653 0.6033
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.008 0.0232
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.1082 0.0337
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.008 0.0232
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.008 0.0281
Mycobacterium ulcerans lipase LipD 0.0042 0.1082 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.008 0.0281
Brugia malayi nuclear hormone receptor 0.0012 0.008 0.008
Leishmania major pyruvate kinase 0.0034 0.0821 0.7584
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0821 0.7318
Brugia malayi beta-lactamase 0.0042 0.1082 0.1082
Brugia malayi nuclear receptor NHR-88 0.0012 0.008 0.008
Entamoeba histolytica hypothetical protein 0.0037 0.091 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.008 0.008
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.008 0.0102
Brugia malayi PHD-finger family protein 0.0009 0.0004 0.0004
Entamoeba histolytica hypothetical protein 0.0037 0.091 1
Loa Loa (eye worm) RecQ helicase 0.0023 0.0472 0.0604
Loa Loa (eye worm) hypothetical protein 0.0131 0.4054 0.5188
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.008 0.008
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.008 0.008
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.001 0.0031 0.0031
Mycobacterium leprae Probable lipase LipE 0.0042 0.1082 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.008 0.0281
Brugia malayi beta-lactamase family protein 0.0042 0.1082 0.1082
Plasmodium vivax hypothetical protein, conserved 0.0009 0.0004 0.0036
Leishmania major pyruvate kinase 0.0034 0.0821 0.7584
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.008 0.0281
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.008 0.0232
Brugia malayi jmjC domain containing protein 0.0035 0.0856 0.0856
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.1082 0.3802
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.168 0.215
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.1082 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.008 0.0281
Schistosoma mansoni thyroid hormone receptor 0.0012 0.008 0.0232
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0012 0.0112
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0856 0.3006
Giardia lamblia Pyruvate kinase 0.0034 0.0821 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0095 0.2847 1
Toxoplasma gondii pyruvate kinase PyKII 0.0017 0.027 0.2493
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.008 0.0232
Loa Loa (eye worm) hypothetical protein 0.0012 0.008 0.0102
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1082 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.008 0.0102
Onchocerca volvulus 0.0042 0.1082 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0821 0.7584
Schistosoma mansoni pyruvate kinase 0.0034 0.0821 0.238
Brugia malayi Bromodomain containing protein 0.0029 0.0653 0.0653
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.008 0.008
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.008 0.008
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0107 0.0991
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.008 0.0232
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.008 0.0232
Loa Loa (eye worm) hypothetical protein 0.0042 0.1082 0.1385
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0012 0.0043
Schistosoma mansoni hypothetical protein 0.0029 0.0653 0.1894
Onchocerca volvulus Alhambra homolog 0.0029 0.0653 0.5717
Echinococcus multilocularis bloom syndrome protein 0.0023 0.0472 0.1658
Loa Loa (eye worm) hypothetical protein 0.0042 0.1082 0.1385
Loa Loa (eye worm) hypothetical protein 0.0012 0.008 0.0102
Schistosoma mansoni thyroid hormone receptor 0.0012 0.008 0.0232
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.1082 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.1082 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.008 0.0232
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0009 0.0004 0.0036
Loa Loa (eye worm) hypothetical protein 0.0012 0.008 0.0102
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0653 0.0836
Onchocerca volvulus 0.0042 0.1082 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.008 0.0281
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0012 0.0012
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0653 0.2294
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0377 0.4593
Echinococcus granulosus pyruvate kinase 0.0017 0.027 0.0948
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0653 0.2294
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0009 0.0004 0.0036
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.008 0.0281
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0478 0.0612
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0267 0.8593 1
Giardia lamblia PHD finger protein 15 0.0029 0.0653 0.7925
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0012 0.0016
Loa Loa (eye worm) hypothetical protein 0.0042 0.1082 0.1385
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.1082 0.0337
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0012 0.0043
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.091 0.3195
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0821 0.1051
Schistosoma mansoni pyruvate kinase 0.0034 0.0821 0.238
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.008 0.0281
Schistosoma mansoni hypothetical protein 0.0009 0.0004 0.0011
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1082 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.008 0.0281
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0653 0.6033
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.1082 0.0337
Loa Loa (eye worm) hypothetical protein 0.0012 0.008 0.0102
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0653 0.1894
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0004 0.0011
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.008 0.0232
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.008 0.008
Brugia malayi PHD-finger family protein 0.0029 0.0653 0.0653
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0107 0.0991
Echinococcus multilocularis pyruvate kinase 0.0017 0.027 0.0948
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0307 0.0891
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0009 0.0004 0.0036
Giardia lamblia Pyruvate kinase 0.0017 0.027 0.3186
Loa Loa (eye worm) hypothetical protein 0.0012 0.008 0.0102
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.091 0.2638
Echinococcus granulosus jumonji domain containing protein 0.004 0.1031 0.362
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0856 0.3006

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 7.7 Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay ChEMBL. 20097073

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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