Detailed information for compound 1746175
Basic information
Technical information
- Name: Unnamed compound
- MW: 1108.3 | Formula: C52H65N15O9S2
-
H donors: 13
H acceptors: 10
LogP: -0.82
Rotable bonds: 18
Rule of 5 violations (Lipinski): 3 - SMILES: NC(=NCCC[C@@H]1NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2nc[nH]c2)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](NC1=O)Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](C(=O)N)[C@@H](O)C)NC(=O)[C@H](Cc1ccccc1)N)N
- InChi: 1S/C52H65N15O9S2/c1-28(68)43(44(54)69)66-49(74)41-26-78-77-25-40(64-45(70)35(53)18-29-10-3-2-4-11-29)48(73)63-39(21-33-23-57-27-60-33)51(76)67-24-31-13-6-5-12-30(31)20-42(67)50(75)61-37(16-9-17-58-52(55)56)46(71)62-38(47(72)65-41)19-32-22-59-36-15-8-7-14-34(32)36/h2-8,10-15,22-23,27-28,35,37-43,59,68H,9,16-21,24-26,53H2,1H3,(H2,54,69)(H,57,60)(H,61,75)(H,62,71)(H,63,73)(H,64,70)(H,65,72)(H,66,74)(H4,55,56,58)/t28-,35-,37-,38+,39-,40-,41+,42-,43+/m0/s1
- InChiKey: HJZRYINJBPNAPS-YBBBENEPSA-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 |
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | tissue type plasminogen activator | 0.0438 | 0.0659 | 1 |
| Brugia malayi | Kringle domain containing protein | 0.0438 | 0.0659 | 0.0479 |
| Toxoplasma gondii | kringle domain-containing protein | 0.0438 | 0.0659 | 0.051 |
| Plasmodium vivax | cysteine repeat modular protein 1, putative | 0.0438 | 0.0659 | 0.5 |
| Echinococcus multilocularis | Tolloid protein 1 | 0.0389 | 0.0189 | 0.2867 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.1417 | 1 | 1 |
| Onchocerca volvulus | 0.1136 | 0.7314 | 0.7262 | |
| Brugia malayi | Protein kinase domain containing protein | 0.0438 | 0.0659 | 0.0479 |
| Toxoplasma gondii | PAN domain-containing protein | 0.1356 | 0.9413 | 1 |
| Plasmodium falciparum | cysteine repeat modular protein 1 | 0.0438 | 0.0659 | 0.5 |
| Schistosoma mansoni | subfamily M12A unassigned peptidase (M12 family) | 0.0389 | 0.0189 | 0.0189 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.1417 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1417 | 1 | 1 |
| Echinococcus multilocularis | laminin | 0.0389 | 0.0189 | 0.2867 |
| Echinococcus granulosus | laminin | 0.0389 | 0.0189 | 0.2867 |
| Echinococcus granulosus | tissue type plasminogen activator | 0.0438 | 0.0659 | 1 |
| Onchocerca volvulus | 0.1417 | 1 | 1 | |
| Loa Loa (eye worm) | TK/ROR protein kinase | 0.0438 | 0.0659 | 0.0479 |
| Echinococcus granulosus | Tolloid protein 1 | 0.0389 | 0.0189 | 0.2867 |
| Schistosoma mansoni | egf-like domain protein | 0.0389 | 0.0189 | 0.0189 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0438 | 0.0659 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0438 | 0.0659 | 0.5 |
| Onchocerca volvulus | 0.0438 | 0.0659 | 0.0479 | |
| Echinococcus multilocularis | fibrillin 1 | 0.0389 | 0.0189 | 0.2867 |
| Schistosoma mansoni | hypothetical protein | 0.0438 | 0.0659 | 0.0659 |
| Loa Loa (eye worm) | hypothetical protein | 0.0412 | 0.0413 | 0.0228 |
| Loa Loa (eye worm) | hypothetical protein | 0.1417 | 1 | 1 |
| Toxoplasma gondii | PAN domain-containing protein | 0.1356 | 0.9413 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0438 | 0.0659 | 0.0479 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | nM | Effective concentration for maximum agonist response towards rat melanocortin 3 receptor (MC3R); No activity up to 10e-5 M | ChEMBL. | 14998337 |
| EC50 (functional) | nM | Effective concentration for maximum agonist response towards mouse melanocortin 1 receptor (MC1R); No activity up to 10-5 M | ChEMBL. | 14998337 |
| EC50 (functional) | nM | Effective concentration for maximum agonist response towards mouse melanocortin 4 receptor (MC4R); No activity up to 10-5 M | ChEMBL. | 14998337 |
| EC50 (functional) | nM | Maximum agonist response for frog skin melanocortin 1 receptor (MC1R); No activity up to 10-5M | ChEMBL. | 14998337 |
| EC50 (functional) | nM | Effective concentration for maximum agonist response towards mouse melanocortin 5 receptor (MC5R); No activity up to 10-5 M | ChEMBL. | 14998337 |
| IC50 (binding) | = 1000 nM | Inhibition of 1 nM alpha melanocortin stimulating hormone (MSH) from frog skin | ChEMBL. | 14998337 |
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: CHEMBL2372366
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.