Detailed information for compound 330935

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 621.164 | Formula: C33H34ClFN4O3S
  • H donors: 2 H acceptors: 2 LogP: 6.01 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)n1nc(Sc2ccc(cc2)Cl)cc(c1=O)CC[C@H](NC(=O)[C@H]1CNCC[C@@H]1c1cccc(c1)F)C
  • InChi: 1S/C33H34ClFN4O3S/c1-21(37-32(40)30-20-36-17-16-29(30)22-4-3-5-25(35)18-22)6-7-23-19-31(43-28-14-8-24(34)9-15-28)38-39(33(23)41)26-10-12-27(42-2)13-11-26/h3-5,8-15,18-19,21,29-30,36H,6-7,16-17,20H2,1-2H3,(H,37,40)/t21-,29-,30+/m1/s1
  • InChiKey: JEJAVPDZPHVIOZ-KSMSDSDGSA-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 melanocortin 4 receptor 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
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0001 0.0189
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0001 0.0011
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0 0.5
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0001 0.0009
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0001 0.0016
Loa Loa (eye worm) hypothetical protein 0.0023 0.0075 0.0581
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0001 0.0009
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0001 0.0016
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0075 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0001 0.0009
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0001 0.0009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0193 0.2249
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Onchocerca volvulus 0.001 0.0001 0.0189
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0001 0.0009
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0075 0.0077
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0075 0.0075
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0001 0.0009
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0011
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0001 0.0016
Loa Loa (eye worm) hypothetical protein 0.0023 0.0075 0.0581
Loa Loa (eye worm) hypothetical protein 0.0017 0.0042 0.033
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0001 0.0016
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0023 0.0075 0.0581
Mycobacterium ulcerans hypothetical protein 0.0023 0.0075 0.0075
Mycobacterium ulcerans chorismate synthase 0.1829 1 1
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.029 0.1542 0.3145
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0001 0.0009
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.029 0.1542 0.1542
Brugia malayi steroid hormone receptor 0.001 0.0001 0.0009
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0193 0.1175
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0001 0.0016
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0001 0.0016
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0075 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0001 0.0011
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0113 0.0568 0.1091
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0113 0.0568 0.0568
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0075 0.0077
Schistosoma mansoni thyroid hormone receptor 0.001 0.0001 0.0016
Echinococcus granulosus FTZ F1 alpha 0.001 0.0001 0.0016
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0011
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0113 0.0567 0.6588
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0001 0.0016
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0001 0.0016
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0177 0.0921 1
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0001 0.0016
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0075 0.0454
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0193 0.2249
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0042 0.0042
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.029 0.1542 0.1542
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0001 0.0009
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0075 0.0075
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0309 0.1646 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0666 0.5182
Plasmodium falciparum chorismate synthase 0.1829 1 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0075 0.0454
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0011
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0075 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0001 0.0009
Loa Loa (eye worm) hypothetical protein 0.0017 0.0042 0.033
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0001 0.0011
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0075 0.0075
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0001 0.0016
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0177 0.0921 1
Trypanosoma cruzi hypothetical protein, conserved 0.001 0 0.5
Schistosoma mansoni coup transcription factor 0.001 0.0001 0.0016
Echinococcus granulosus geminin 0.0166 0.086 1
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0001 0.0009
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0001 0.0009
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0001 0.0016
Giardia lamblia Replication factor C, subunit 1 0.001 0 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0075 0.0152
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0011
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0001 0.0016
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0193 0.1504
Schistosoma mansoni hypothetical protein 0.0166 0.086 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0075 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0001 0.0009
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0001 0.0016
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0001 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0001 0.0016
Plasmodium vivax chorismate synthase 0.1829 1 1
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0001 0.0189
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0 0.5
Schistosoma mansoni hypothetical protein 0.0166 0.086 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0193 0.2249
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0001 0.0011
Loa Loa (eye worm) hypothetical protein 0.0017 0.0042 0.033
Trypanosoma cruzi FHA domain containing protein, putative 0.001 0 0.5
Schistosoma mansoni 3-dehydroquinate synthase 0.0113 0.0568 0.6603
Trypanosoma cruzi hypothetical protein, conserved 0.001 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0193 0.2249
Brugia malayi ecdysteroid receptor 0.001 0.0001 0.0009
Schistosoma mansoni nuclear hormone receptor 0.001 0.0001 0.0016
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0001 0.0016
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0001 0.0016
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0001 0.0016
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0042 0.0042
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0042 0.0042
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0011
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0075 1
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0244 0.1286 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0193 0.2249
Echinococcus multilocularis geminin 0.0166 0.086 1
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.0902 0.4904 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0193 0.2249
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0001 0.0016
Brugia malayi nuclear receptor NHR-88 0.001 0.0001 0.0009
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0075 0.0454
Schistosoma mansoni thyroid hormone receptor 0.001 0.0001 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0001 0.0009
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0075 0.0075
Brugia malayi nuclear hormone receptor 0.001 0.0001 0.0009
Loa Loa (eye worm) hypothetical protein 0.0065 0.0306 0.2381
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0001 0.0016
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0001 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0001 0.0016
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0075 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0177 0.0921 0.0921
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0075 0.0075
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0001 0.0009
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0001 0.0189
Loa Loa (eye worm) hypothetical protein 0.0017 0.0042 0.033
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0001 0.0011
Toxoplasma gondii chorismate synthase, putative 0.1829 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0001 0.0016
Loa Loa (eye worm) hypothetical protein 0.0017 0.0042 0.033
Chlamydia trachomatis dehyroquinate synthase 0.0113 0.0568 0.0568
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0001 0.0011
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0113 0.0568 0.1091
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0001 0.0009
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0001 0.0016
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0011
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.029 0.1542 0.1542
Mycobacterium leprae 3-dehydroquinate synthase AroB 0.0113 0.0568 0.1158
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0177 0.0921 0.0921
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0011
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0001 0.0011
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.0902 0.4904 1
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0001 0.0009
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0042 0.0011
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0075 0.0152
Onchocerca volvulus 0.0023 0.0075 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0011
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0001 0.0016
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0001 0.0016
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0001 0.0011
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0193 0.2249

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 490 nM Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells ChEMBL. 16005624
IC50 (binding) = 490 nM Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells ChEMBL. 16005624
Max (functional) = 29 % Maximum percentage of cAMP accumulation compared to alpha-MSH at human melanocortin 4 receptor at 10 uM ChEMBL. 16005624
Max (functional) = 29 % Maximum percentage of cAMP accumulation compared to alpha-MSH at human melanocortin 4 receptor at 10 uM ChEMBL. 16005624

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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