Detailed information for compound 402465
Basic information
Technical information
- Name: Unnamed compound
- MW: 1042.17 | Formula: C50H68FN15O9
-
H donors: 13
H acceptors: 10
LogP: 0.13
Rotable bonds: 19
Rule of 5 violations (Lipinski): 3 - SMILES: CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)Cc1nc[nH]c1)Cc1ccc(cc1)F)CCCN=C(N)N)Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)C
- InChi: 1S/C50H68FN15O9/c1-3-4-11-36(60-28(2)67)44(70)66-41-24-42(68)56-19-8-7-13-35(43(52)69)61-47(73)39(22-30-25-58-34-12-6-5-10-33(30)34)64-45(71)37(14-9-20-57-50(53)54)62-46(72)38(21-29-15-17-31(51)18-16-29)63-48(74)40(65-49(41)75)23-32-26-55-27-59-32/h5-6,10,12,15-18,25-27,35-41,58H,3-4,7-9,11,13-14,19-24H2,1-2H3,(H2,52,69)(H,55,59)(H,56,68)(H,60,67)(H,61,73)(H,62,72)(H,63,74)(H,64,71)(H,65,75)(H,66,70)(H4,53,54,57)/t35-,36+,37+,38-,39-,40+,41+/m1/s1
- InChiKey: UMJZICCVSZNIFJ-MYGWSCCLSA-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 3 receptor | Starlite/ChEMBL | References |
| Homo sapiens | melanocortin 4 receptor | Starlite/ChEMBL | References |
| Mus musculus | melanocortin 5 receptor | Starlite/ChEMBL | References |
| Homo sapiens | melanocortin 1 receptor (alpha melanocyte stimulating hormone receptor) | Starlite/ChEMBL | References |
| Mus musculus | melanocortin 1 receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | hypothetical protein | melanocortin 5 receptor | 372 aa | 314 aa | 21.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Loa Loa (eye worm) | phosphatidylinositol 3 | 0.0109 | 0.0405 | 1 |
| Trypanosoma brucei | phosphatidylinositol 3-related kinase, putative | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0062 | 0.0092 | 0.2269 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trypanosoma brucei | FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative | 0.0069 | 0.0138 | 0.1478 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0062 | 0.0092 | 0.2269 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Echinococcus multilocularis | phosphatidylinositol 3 and 4 kinase | 0.0109 | 0.0405 | 0.0405 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Toxoplasma gondii | non-specific serine/threonine protein kinase | 0.0069 | 0.0138 | 0.1478 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trypanosoma cruzi | phosphatidylinositol 3-related kinase, putative | 0.0109 | 0.0405 | 0.0978 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0062 | 0.0092 | 0.2269 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Schistosoma mansoni | ataxia telangiectasia mutated (atm) | 0.0062 | 0.0092 | 0.2269 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trypanosoma brucei | target of rapamycin kinase 3, putative | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0069 | 0.0138 | 0.3411 |
| Echinococcus granulosus | phosphatidylinositol 3 and 4 kinase | 0.0109 | 0.0405 | 0.0405 |
| Echinococcus granulosus | serine:threonine protein kinase SMG1 | 0.0062 | 0.0092 | 0.0092 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0062 | 0.0092 | 0.2269 |
| Trypanosoma cruzi | Phosphatidylinositol 3-kinase tor2 | 0.0109 | 0.0405 | 0.0978 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0062 | 0.0092 | 0.2269 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0548 | 0.3294 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Schistosoma mansoni | fkbp-rapamycin associated protein | 0.0062 | 0.0092 | 0.2269 |
| Trypanosoma brucei | phosphatidylinositol 3-kinase, putative | 0.0109 | 0.0405 | 1 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0062 | 0.0092 | 0.2269 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.0569 | 0.3432 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0069 | 0.0138 | 0.3411 |
| Trypanosoma cruzi | target of rapamycin kinase 3 | 0.0109 | 0.0405 | 0.0978 |
| Trypanosoma brucei | phosphatidylinositol 4-kinase, putative | 0.0109 | 0.0405 | 1 |
| Giardia lamblia | GTOR | 0.0109 | 0.0405 | 0.5 |
| Echinococcus granulosus | serine protein kinase ATM | 0.0062 | 0.0092 | 0.0092 |
| Echinococcus multilocularis | DNA dependent protein kinase catalytic subunit | 0.1566 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0062 | 0.0092 | 0.2269 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0062 | 0.0092 | 0.2269 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Entamoeba histolytica | FKBP-rapamycin associated protein (FRAP), putative | 0.0109 | 0.0405 | 1 |
| Entamoeba histolytica | phosphatidylinositol3-kinaseTor2, putative | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0062 | 0.0092 | 0.2269 |
| Echinococcus granulosus | FKBP12 rapamycin complex associated protein | 0.0109 | 0.0405 | 0.0405 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Brugia malayi | Phosphatidylinositol 3- and 4-kinase family protein | 0.0062 | 0.0092 | 0.2269 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0062 | 0.0092 | 0.2269 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Schistosoma mansoni | ataxia telangiectasia mutated (atm)-related | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Loa Loa (eye worm) | phosphatidylinositol 3 | 0.0109 | 0.0405 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase SMG1 | 0.0062 | 0.0092 | 0.0092 |
| Trypanosoma cruzi | Phosphatidylinositol 3-kinase tor1 | 0.0109 | 0.0405 | 0.0978 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Echinococcus multilocularis | FKBP12 rapamycin complex associated protein | 0.0109 | 0.0405 | 0.0405 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0109 | 0.0405 | 1 |
| Schistosoma mansoni | phosphatidylinositol 3-and 4-kinase | 0.0109 | 0.0405 | 1 |
| Trypanosoma brucei | Phosphatidylinositol 3-kinase tor1 | 0.0109 | 0.0405 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0069 | 0.0138 | 0.3411 |
| Toxoplasma gondii | target of rapamycin (TOR), putative | 0.0109 | 0.0405 | 1 |
| Trypanosoma cruzi | phosphatidylinositol 3-related kinase, putative | 0.0109 | 0.0405 | 0.0978 |
| Echinococcus multilocularis | serine protein kinase ATM | 0.0062 | 0.0092 | 0.0092 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 0.016 nM | Evaluated for agonist activity against human Melanocortin 1 receptor using hMC1-R assay | ChEMBL. | 7658432 |
| EC50 (functional) | = 0.016 nM | Evaluated for agonist activity against human Melanocortin 1 receptor using hMC1-R assay | ChEMBL. | 7658432 |
| EC50 (functional) | = 0.026 nM | Evaluated for agonist activity against mouse Melanocortin 1 receptor using mMC1R assay | ChEMBL. | 7658432 |
| EC50 (functional) | = 0.026 nM | Evaluated for agonist activity against mouse Melanocortin 1 receptor using mMC1R assay | ChEMBL. | 7658432 |
| EC50 (functional) | = 0.1 nM | Evaluated for agonist at cloned mammalian Melanocortin 1 receptor in frog (Rana pipiens) skin assay | ChEMBL. | 7658432 |
| EC50 (functional) | = 0.1 nM | Evaluated for agonist at cloned mammalian Melanocortin 1 receptor in frog (Rana pipiens) skin assay | ChEMBL. | 7658432 |
| EC50 (functional) | = 16 pM | Evaluated for agonist activity at cloned mammalian human MSH1 receptor | ChEMBL. | 7658432 |
| EC50 (functional) | = 16 pM | Evaluated for agonist activity at cloned mammalian human MSH1 receptor | ChEMBL. | 7658432 |
| EC50 (functional) | = 19 pM | Evaluated for agonist activity at cloned mammalian Melanocortin 4 receptor | ChEMBL. | 7658432 |
| EC50 (functional) | = 19 pM | Evaluated for agonist activity at cloned mammalian Melanocortin 4 receptor | ChEMBL. | 7658432 |
| EC50 (functional) | = 191 pM | Evaluated for agonist activity at cloned Melanocortin 3 receptor | ChEMBL. | 7658432 |
| EC50 (functional) | = 191 pM | Evaluated for agonist activity at cloned Melanocortin 3 receptor | ChEMBL. | 7658432 |
| EC50 (functional) | = 1360 pM | Evaluated for agonist activity at cloned mammalian mouse Melanocortin 5 receptor | ChEMBL. | 7658432 |
| EC50 (functional) | = 1360 pM | Evaluated for agonist activity at cloned mammalian mouse Melanocortin 5 receptor | ChEMBL. | 7658432 |
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: CHEMBL428615
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.