Detailed information for compound 315617

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.156 | Formula: C33H40ClN5O2
  • H donors: 1 H acceptors: 2 LogP: 5.62 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)CCCN1CCC(C1)N(C(=O)N1CCC(C1)N(C(=O)Nc1ccc(cc1)c1ccccc1)C)C
  • InChi: 1S/C33H40ClN5O2/c1-36(32(40)35-29-16-12-27(13-17-29)26-8-4-3-5-9-26)31-19-22-39(24-31)33(41)37(2)30-18-21-38(23-30)20-6-7-25-10-14-28(34)15-11-25/h3-5,8-17,30-31H,6-7,18-24H2,1-2H3,(H,35,40)
  • InChiKey: JTXBXFTVOCSXTB-UHFFFAOYSA-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
Schistosoma mansoni BC026374 protein (S09 family) 0.0265 0.0595 0.0595
Loa Loa (eye worm) acetylcholinesterase 1 0.1569 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0265 0.0595 0.0595
Mycobacterium ulcerans carboxylesterase, LipT 0.0265 0.0595 0.5
Loa Loa (eye worm) carboxylesterase 0.0265 0.0595 0.0595
Loa Loa (eye worm) hypothetical protein 0.0265 0.0595 0.0595
Brugia malayi Carboxylesterase family protein 0.0265 0.0595 0.0595
Onchocerca volvulus 0.0265 0.0595 1
Brugia malayi Carboxylesterase family protein 0.1569 1 1
Echinococcus granulosus carboxylesterase 5A 0.1569 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0265 0.0595 0.0595
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0265 0.0595 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0265 0.0595 0.0595
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1569 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0265 0.0595 0.0595
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0265 0.0595 0.0595
Loa Loa (eye worm) hypothetical protein 0.0265 0.0595 0.0595
Loa Loa (eye worm) hypothetical protein 0.0265 0.0595 0.0595
Loa Loa (eye worm) hypothetical protein 0.0265 0.0595 0.0595
Trichomonas vaginalis spcc417.12 protein, putative 0.0265 0.0595 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0265 0.0595 1
Brugia malayi Carboxylesterase family protein 0.0265 0.0595 0.0595
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0265 0.0595 0.5
Loa Loa (eye worm) hypothetical protein 0.0265 0.0595 0.0595
Echinococcus granulosus neuroligin 0.0265 0.0595 0.0595
Schistosoma mansoni acetylcholinesterase 0.0265 0.0595 0.0595
Echinococcus granulosus acetylcholinesterase 0.1569 1 1
Echinococcus multilocularis acetylcholinesterase 0.1569 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0265 0.0595 0.0595
Brugia malayi Carboxylesterase family protein 0.0265 0.0595 0.0595
Schistosoma mansoni gliotactin 0.0265 0.0595 0.0595
Onchocerca volvulus 0.0265 0.0595 1
Echinococcus multilocularis acetylcholinesterase 0.1569 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0265 0.0595 0.0595
Echinococcus multilocularis neuroligin 0.0265 0.0595 0.0595
Loa Loa (eye worm) carboxylesterase 0.1569 1 1
Onchocerca volvulus 0.0265 0.0595 1
Loa Loa (eye worm) hypothetical protein 0.1569 1 1
Echinococcus granulosus acetylcholinesterase 0.1569 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1569 1 1
Loa Loa (eye worm) hypothetical protein 0.0265 0.0595 0.0595
Brugia malayi hypothetical protein 0.0265 0.0595 0.0595
Loa Loa (eye worm) hypothetical protein 0.1569 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0265 0.0595 0.0595
Brugia malayi Carboxylesterase family protein 0.0265 0.0595 0.0595
Giardia lamblia Kinase, CDC7 0.0183 0 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0265 0.0595 0.0595
Onchocerca volvulus 0.0265 0.0595 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0265 0.0595 0.0595
Loa Loa (eye worm) hypothetical protein 0.0265 0.0595 0.0595
Mycobacterium tuberculosis Carboxylesterase LipT 0.0265 0.0595 0.5
Loa Loa (eye worm) carboxylesterase 0.0265 0.0595 0.0595
Onchocerca volvulus 0.0265 0.0595 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 22 nM Displacement of [125I]-MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells ChEMBL. 15686900
Ki (binding) = 22 nM Displacement of [125I]-MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells ChEMBL. 15686900

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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