Detailed information for compound 506511

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 643.203 | Formula: C31H42ClF3N4O3S
  • H donors: 1 H acceptors: 3 LogP: 4.82 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](c1cc(ccc1N1CCN(CC1)C(=O)[C@H]1CS(=O)(=O)C[C@@H]1c1ccc(cc1)Cl)C(F)(F)F)NCCN(C)C)C
  • InChi: 1S/C31H42ClF3N4O3S/c1-21(2)17-28(36-11-12-37(3)4)25-18-23(31(33,34)35)7-10-29(25)38-13-15-39(16-14-38)30(40)27-20-43(41,42)19-26(27)22-5-8-24(32)9-6-22/h5-10,18,21,26-28,36H,11-17,19-20H2,1-4H3/t26-,27+,28+/m1/s1
  • InChiKey: OJRQHARTKOHUCE-PKTNWEFCSA-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
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0071 0.1664 0.164
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1664 0.164
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1664 0.164
Loa Loa (eye worm) glutathione reductase 0.0206 1 1
Trichomonas vaginalis mercuric reductase, putative 0.0071 0.1664 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0071 0.1664 0.164
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0071 0.1664 0.164
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0045 0.003 0.003
Plasmodium falciparum thioredoxin reductase 0.0071 0.1664 0.164
Plasmodium falciparum thioredoxin reductase 0.0206 1 1
Toxoplasma gondii thioredoxin reductase 0.0206 1 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0052 0.0491 0.0463
Giardia lamblia NADH oxidase lateral transfer candidate 0.0071 0.1664 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0045 0.003 0.003
Trypanosoma brucei trypanothione reductase 0.0206 1 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0071 0.1664 0.164
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1664 0.164
Treponema pallidum NADH oxidase 0.0071 0.1664 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0052 0.0491 0.0463
Plasmodium falciparum glutathione reductase 0.0071 0.1664 0.164
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0071 0.1664 0.164
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0071 0.1664 0.164
Trypanosoma cruzi trypanothione reductase, putative 0.0206 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0206 1 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0071 0.1664 0.164
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0045 0.003 0.003
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0071 0.1664 0.164
Brugia malayi Thioredoxin reductase 0.0206 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0206 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0071 0.1664 0.164
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0071 0.1664 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1664 0.164
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0071 0.1664 0.164
Trypanosoma cruzi trypanothione reductase, putative 0.0071 0.1664 0.164
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0071 0.1664 0.164
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0071 0.1664 0.164
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0071 0.1664 0.164
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0071 0.1664 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0071 0.1664 0.164
Entamoeba histolytica cell division protein kinase 2, putative 0.0045 0.003 0.5
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0071 0.1664 0.164
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0071 0.1664 0.164
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1664 0.164
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0071 0.1664 0.5
Leishmania major trypanothione reductase 0.0206 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0071 0.1664 0.164
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0071 0.1664 0.164
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0071 0.1664 0.164
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0071 0.1664 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0071 0.1664 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0206 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0045 0.003 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0071 0.1664 0.164
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0206 1 1
Toxoplasma gondii NADPH-glutathione reductase 0.0071 0.1664 0.164
Plasmodium falciparum glutathione reductase 0.0206 1 1
Plasmodium vivax glutathione reductase, putative 0.0206 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0206 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0071 0.1664 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0071 0.1664 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0071 0.1664 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 170 nM Displacement of [125I]-NDP-MSH from human MC4R expressed in HEK293 cells ChEMBL. 18082401
Ki (binding) = 170 nM Displacement of [125I]-NDP-MSH from human MC4R expressed in HEK293 cells ChEMBL. 18082401

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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