Detailed information for compound 459105

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.927 | Formula: C20H22ClN3S
  • H donors: 2 H acceptors: 1 LogP: 5.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)ccc(n2)N[C@H]1CCC[C@@H](C1)NCc1cscc1
  • InChi: 1S/C20H22ClN3S/c21-16-5-6-19-15(10-16)4-7-20(24-19)23-18-3-1-2-17(11-18)22-12-14-8-9-25-13-14/h4-10,13,17-18,22H,1-3,11-12H2,(H,23,24)/t17-,18-/m0/s1
  • InChiKey: QJOHOVJJLBWDON-ROUUACIJSA-N  

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 melanin-concentrating hormone 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
Mycobacterium ulcerans hypothetical protein 0.0086 1 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0086 1 0.5
Schistosoma mansoni monoxygenase 0.0086 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0086 1 0.5
Mycobacterium ulcerans FAD-linked oxidoreductase 0.0086 1 0.5
Toxoplasma gondii FAD binding domain-containing protein 0.0086 1 0.5
Leishmania major hypothetical protein, conserved 0.0086 1 0.5
Schistosoma mansoni hypothetical protein 0.0086 1 1
Echinococcus multilocularis protein MICAL 3 0.0086 1 1
Trypanosoma cruzi Monooxygenase, putative 0.0086 1 0.5
Mycobacterium ulcerans membrane-associated oxidoreductase 0.0086 1 0.5
Toxoplasma gondii FAD binding domain-containing protein 0.0086 1 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0086 1 0.5
Plasmodium falciparum FAD-dependent monooxygenase, putative 0.0086 1 0.5
Schistosoma mansoni hypothetical protein 0.0075 0.7913 0.7913
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0086 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0086 1 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0086 1 0.5
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Plasmodium vivax FAD-dependent monooxygenase, putative 0.0086 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.2762 1
Mycobacterium ulcerans hypothetical protein 0.0086 1 0.5
Mycobacterium leprae possibleputative FAD-linked oxidoreductase 0.0086 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0086 1 0.5
Echinococcus multilocularis ubiquinone biosynthesis monooxygenase COQ6 0.0086 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 1 1
Leishmania major hypothetical protein, conserved 0.0086 1 0.5
Mycobacterium ulcerans FAD-dependent oxidoreductase 0.0086 1 0.5
Plasmodium vivax hypothetical protein, conserved 0.0086 1 0.5
Wolbachia endosymbiont of Brugia malayi 2-polyprenyl-6-methoxyphenol 4-hydroxylase 0.0086 1 0.5
Mycobacterium ulcerans oxidoreductase GMC-type 0.0086 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0086 1 0.5
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Echinococcus granulosus ubiquinone biosynthesis monooxygenase COQ6 0.0086 1 1
Mycobacterium ulcerans hypothetical protein 0.0086 1 0.5
Trypanosoma brucei kynurenine 3-monooxygenase, putative 0.0086 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.2762 1
Echinococcus granulosus protein MICAL 3 0.0086 1 1
Trypanosoma brucei Monooxygenase, putative 0.0086 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) 0 Metabolic stability assessed as intrinsic clearance in human liver microsomes ChEMBL. 17532215
IC50 (functional) Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation ChEMBL. 17532215
IC50 (functional) 0 Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation ChEMBL. 17532215
IC50 (binding) = 0.571 uM Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells ChEMBL. 17532215
IC50 (binding) = 0.571 uM Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells ChEMBL. 17532215

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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