Detailed information for compound 345824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 642.23 | Formula: C37H44ClN5O3
  • H donors: 3 H acceptors: 3 LogP: 4.91 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C[C@H](C(=O)N1CCN(CC1)C1(CCCCC1)CNC(=O)Cc1ccccc1)NC(=O)C1NCc2c1cccc2
  • InChi: 1S/C37H44ClN5O3/c38-30-15-13-28(14-16-30)23-32(41-35(45)34-31-12-6-5-11-29(31)25-39-34)36(46)42-19-21-43(22-20-42)37(17-7-2-8-18-37)26-40-33(44)24-27-9-3-1-4-10-27/h1,3-6,9-16,32,34,39H,2,7-8,17-26H2,(H,40,44)(H,41,45)/t32-,34?/m1/s1
  • InChiKey: USWMCOATFZQQQF-GAWVXTGCSA-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 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
Loa Loa (eye worm) hypothetical protein 0.0163 1 1
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0024 0 0.5
Onchocerca volvulus 0.0024 0 0.5
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0024 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0024 0 0.5
Brugia malayi Carboxylesterase family protein 0.0067 0.3107 0.3107
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0024 0 0.5
Leishmania major carnitine/choline acetyltransferase, putative 0.0024 0 0.5
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0024 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0067 0.3107 0.3107
Leishmania major carnitine palmitoyltransferase-like protein 0.0024 0 0.5
Loa Loa (eye worm) choline O-acetyltransferase 0.0163 1 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0024 0 0.5
Brugia malayi Carboxylesterase family protein 0.0067 0.3107 0.3107
Onchocerca volvulus 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.3107 0.3107
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0024 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0024 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0067 0.3107 0.3107
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0 0.5
Onchocerca volvulus 0.0024 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.3107 0.3107
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0024 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0067 0.3107 0.3107
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0024 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0067 0.3107 0.3107
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.3107 0.3107
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0 0.5
Onchocerca volvulus 0.0024 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0067 0.3107 0.3107
Echinococcus multilocularis acetylcholinesterase 0.0067 0.3107 0.3107
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0024 0 0.5
Echinococcus granulosus choline O acetyltransferase 0.0163 1 1
Brugia malayi Choline O-acetyltransferase 0.0163 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.3107 0.3107
Echinococcus multilocularis choline O acetyltransferase 0.0163 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.3107 0.3107
Trypanosoma cruzi hypothetical protein, conserved 0.0024 0 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0024 0 0.5
Schistosoma mansoni choline o-acyltransferase 0.0163 1 1
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0024 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 440 nM cAMP stimulation in HEK293 cells transfected with human MC4R ChEMBL. 16183282
EC50 (functional) = 440 nM cAMP stimulation in HEK293 cells transfected with human MC4R ChEMBL. 16183282
Emax (functional) = 43 % cAMP stimulation in HEK293 cells transfected with human MC4R ChEMBL. 16183282
Emax (functional) = 43 % cAMP stimulation in HEK293 cells transfected with human MC4R ChEMBL. 16183282
Ki (binding) = 99 nM Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells ChEMBL. 16183282
Ki (binding) = 99 nM Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells ChEMBL. 16183282

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.