Detailed information for compound 2147037
Basic information
Technical information
- Name: Unnamed compound
- MW: 638.275 | Formula: C37H34N8O3
-
H donors: 4
H acceptors: 5
LogP: 5.05
Rotable bonds: 14
Rule of 5 violations (Lipinski): 2 - SMILES: O=CN[C@H](c1nnc(n1Cc1ccc(cc1)OC)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)c1ccccn1)Cc1c[nH]c2c1cccc2
- InChi: InChI=1S/C37H34N8O3/c1-48-27-15-13-24(14-16-27)22-45-35(33(41-23-46)18-25-20-39-30-10-4-2-8-28(25)30)43-44-36(45)34(42-37(47)32-12-6-7-17-38-32)19-26-21-40-31-11-5-3-9-29(26)31/h2-17,20-21,23,33-34,39-40H,18-19,22H2,1H3,(H,41,46)(H,42,47)/t33-,34+/m0/s1
- InChiKey: KBUYGZMSNOITTD-SZAHLOSFSA-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 | growth hormone secretagogue receptor | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | rhodopsin-like orphan GPCR | growth hormone secretagogue receptor | 289 aa | 243 aa | 23.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Giardia lamblia | NADPH oxidoreductase, putative | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Giardia lamblia | NADPH oxidoreductase, putative | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | NAD(P)H dehydrogenase, putative | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | NAD(P)H dehydrogenase, putative | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | NAD(P)H dehydrogenase, putative | 0.0132 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 410 nM | Antagonist activity at human GHS-R1a transfected in mouse LTK cells after 6 hrs by CRE/luciferase reporter gene assay in presence of ghrelin and rolipram | ChEMBL. | 27072910 |
| IC50 (binding) | = 1200 nM | Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method | ChEMBL. | 27072910 |
| Ki (binding) | = 154 nM | Displacement of [125I]-His9-ghrelin from human GHS-R1a transfected in pig LLC PK-1 cell membranes after 60 mins by gamma counting method | ChEMBL. | 27072910 |
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: CHEMBL3799604
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.