Detailed information for compound 402957
Basic information
Technical information
- Name: Unnamed compound
- MW: 1504.69 | Formula: C72H101N19O17
-
H donors: 17
H acceptors: 18
LogP: -7.17
Rotable bonds: 34
Rule of 5 violations (Lipinski): 4 - SMILES: NCCCC[C@@H](C(=O)CN[C@H](C(=O)N)CC(=O)O)NCC(=O)[C@@H]1CCCN1CC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCCNC(=O)C[C@@H](C(=O)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)Cc1ccccc1)Cc1nc[nH]c1
- InChi: 1S/C72H101N19O17/c1-41(92)46-33-61(96)78-26-10-8-19-51(71(108)91-29-13-22-57(91)60(95)39-90-28-12-21-56(90)59(94)38-81-48(18-7-9-25-73)58(93)37-82-52(64(74)101)34-63(99)100)86-69(106)54(31-43-35-80-47-17-6-5-16-45(43)47)88-66(103)49(20-11-27-79-72(75)76)85-68(105)53(30-42-14-3-2-4-15-42)87-70(107)55(32-44-36-77-40-83-44)89-67(104)50(84-65(46)102)23-24-62(97)98/h2-6,14-17,35-36,40,46,48-57,80-82H,7-13,18-34,37-39,73H2,1H3,(H2,74,101)(H,77,83)(H,78,96)(H,84,102)(H,85,105)(H,86,106)(H,87,107)(H,88,103)(H,89,104)(H,97,98)(H,99,100)(H4,75,76,79)/t46-,48-,49-,50+,51+,52-,53-,54+,55-,56-,57-/m0/s1
- InChiKey: DWEMTEKQRMZOFC-FPPXIFQBSA-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 |
| Homo sapiens | melanocortin 5 receptor | Starlite/ChEMBL | References |
| Homo sapiens | melanocortin 3 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | hypothetical protein | melanocortin 5 receptor | 325 aa | 311 aa | 20.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | tubulin alpha chain, putative | 0.0076 | 1 | 1 |
| Toxoplasma gondii | beta tubulin | 0.0076 | 1 | 1 |
| Plasmodium vivax | tubulin beta chain, putative | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0076 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0076 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0076 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.0076 | 1 | 1 |
| Brugia malayi | beta-tubulin, identical | 0.0076 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0076 | 1 | 1 |
| Trypanosoma cruzi | beta tubulin, putative | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-1 chain | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | tubulin beta 1 chain | 0.0076 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | tubulin, beta 4A class IVa | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | tubulin subunit beta | 0.0076 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0076 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0076 | 1 | 1 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.0076 | 1 | 1 |
| Echinococcus granulosus | beta tubulin | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.0076 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 4A class IVa | 0.0076 | 1 | 1 |
| Toxoplasma gondii | beta-1 tubulin, putative | 0.0076 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | BEN-1 protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0076 | 1 | 1 |
| Echinococcus granulosus | beta tubulin | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | beta-tubulin | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0076 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 1 chain | 0.0076 | 1 | 1 |
| Trichomonas vaginalis | tubulin gamma chain, putative | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-2A chain | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-4 chain | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta chain | 0.0076 | 1 | 1 |
| Toxoplasma gondii | beta-tubulin, putative | 0.0076 | 1 | 1 |
| Plasmodium falciparum | tubulin beta chain | 0.0076 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.0076 | 1 | 1 |
| Echinococcus granulosus | tubulin subunit beta | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | BEN-1 protein | 0.0076 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0076 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0076 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.0076 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0076 | 1 | 1 |
| Trichomonas vaginalis | tubulin, putative | 0.0076 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | > 10000 nM | Effective concentration of peptide at 50% maximal cAMP generation | ChEMBL. | 12904077 |
| EC50 (functional) | > 10000 nM | Effective concentration of peptide at 50% maximal cAMP generation | ChEMBL. | 12904077 |
| IC50 (binding) | > 10000 nM | Inhibition of human Melanocortin 3 receptor | ChEMBL. | 12904077 |
| IC50 (binding) | > 10000 nM | Inhibition of human melanocortin 4 receptor | ChEMBL. | 12904077 |
| IC50 (binding) | > 10000 nM | Inhibition of human melanocortin 5 receptor | ChEMBL. | 12904077 |
| IC50 (binding) | > 10000 nM | Inhibition of human Melanocortin 3 receptor | ChEMBL. | 12904077 |
| IC50 (binding) | > 10000 nM | Inhibition of human melanocortin 4 receptor | ChEMBL. | 12904077 |
| IC50 (binding) | > 10000 nM | Inhibition of human melanocortin 5 receptor | ChEMBL. | 12904077 |
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: CHEMBL266235
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.