Detailed information for compound 322456
Basic information
Technical information
- Name: Unnamed compound
- MW: 759.297 | Formula: C38H47ClN10O5
-
H donors: 8
H acceptors: 5
LogP: 2.46
Rotable bonds: 23
Rule of 5 violations (Lipinski): 3 - SMILES: NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N(C)C)Cc1ccc(cc1)Cl)Cc1ccccc1)N
- InChi: 1S/C38H47ClN10O5/c1-49(2)38(54)48-32(20-24-14-16-26(39)17-15-24)36(53)47-31(19-23-9-4-3-5-10-23)35(52)45-29(13-8-18-43-37(41)42)34(51)46-30(33(40)50)21-25-22-44-28-12-7-6-11-27(25)28/h3-7,9-12,14-17,22,29-32,44H,8,13,18-21H2,1-2H3,(H2,40,50)(H,45,52)(H,46,51)(H,47,53)(H,48,54)(H4,41,42,43)/t29-,30-,31-,32-/m0/s1
- InChiKey: FUWKSSQMNWEROC-YDPTYEFTSA-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 1 receptor (alpha melanocyte stimulating hormone receptor) | Starlite/ChEMBL | References |
| Homo sapiens | melanocortin 3 receptor | Starlite/ChEMBL | References |
| Homo sapiens | melanocortin 4 receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0054 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.0027 | 0 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0029 | 0.0524 | 0.0524 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0054 | 1 | 1 |
| Plasmodium vivax | tubulin beta chain, putative | 0.0027 | 0 | 0.5 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Giardia lamblia | Beta tubulin | 0.0027 | 0 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0054 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0054 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0054 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0054 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0054 | 1 | 1 |
| Toxoplasma gondii | beta tubulin | 0.0027 | 0 | 0.5 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0029 | 0.0524 | 0.0524 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Trypanosoma brucei | beta tubulin | 0.0027 | 0 | 0.5 |
| Plasmodium falciparum | tubulin beta chain | 0.0027 | 0 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0054 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0027 | 0 | 0.5 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Brugia malayi | nuclear receptor RXR | 0.0029 | 0.0524 | 0.0524 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0054 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0054 | 1 | 1 |
| Onchocerca volvulus | 0.0054 | 1 | 0.5 | |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Toxoplasma gondii | beta-1 tubulin, putative | 0.0027 | 0 | 0.5 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.0027 | 0 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0054 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0054 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0029 | 0.0524 | 0.0524 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0524 | 0.0524 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0054 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0029 | 0.0524 | 0.0524 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0054 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.0054 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0029 | 0.0524 | 0.0524 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.0027 | 0 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0054 | 1 | 0.5 |
| Trypanosoma brucei | beta tubulin | 0.0027 | 0 | 0.5 |
| Entamoeba histolytica | tubulin family protein | 0.0027 | 0 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0054 | 1 | 1 |
| Toxoplasma gondii | beta-tubulin, putative | 0.0027 | 0 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0054 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Trypanosoma cruzi | beta tubulin, putative | 0.0027 | 0 | 0.5 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0054 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0054 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0054 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0029 | 0.0524 | 0.0524 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0029 | 0.0524 | 0.0524 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0524 | 0.0524 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0054 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0054 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0054 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0054 | 1 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0054 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0027 | 0 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0054 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0524 | 0.0524 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0054 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0054 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0054 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0027 | 0 | 0.5 |
| Trichomonas vaginalis | tubulin, putative | 0.0027 | 0 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0054 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0054 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0054 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0054 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0054 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0029 | 0.0524 | 0.0524 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | tubulin alpha chain, putative | 0.0027 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0524 | 0.0524 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0054 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0054 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0054 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0054 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0054 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | tubulin gamma chain, putative | 0.0027 | 0 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0524 | 0.0524 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0054 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0054 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0029 | 0.0524 | 0.0524 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0054 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0054 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0054 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0027 | 0 | 0.5 |
| Trypanosoma brucei | beta tubulin | 0.0027 | 0 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0054 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.0027 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 42 nM | Agonistic activity against against human Melanocortin 4 receptor | ChEMBL. | 15341935 |
| EC50 (functional) | = 42 nM | Agonistic activity against against human Melanocortin 4 receptor | ChEMBL. | 15341935 |
| EC50 (functional) | = 175 nM | Agonistic activity against against human Melanocortin 3 receptor | ChEMBL. | 15341935 |
| EC50 (functional) | = 175 nM | Agonistic activity against against human Melanocortin 3 receptor | ChEMBL. | 15341935 |
| EC50 (functional) | = 2162 nM | Agonistic activity against against human Melanocortin 1 receptor | ChEMBL. | 15341935 |
| EC50 (functional) | = 2162 nM | Agonistic activity against against human Melanocortin 1 receptor | ChEMBL. | 15341935 |
| Ratio (binding) | = 4 | Ratio of EC50 of Melanocortin 4 receptor to that of Melanocortin 3 receptor | ChEMBL. | 15341935 |
| Ratio (binding) | = 51 | Ratio of EC50 of Melanocortin 4 receptor to that of Melanocortin 1 receptor | ChEMBL. | 15341935 |
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.
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
- ChEMBL: CHEMBL361252
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.