Detailed information for compound 160120
Basic information
Technical information
- TDR Targets ID: 160120
- Name: 2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-ind ol-3-yl)-2-methylpropanoyl]-[2-(2,4-dichlorop henyl)ethyl]amino]acetic acid
- MW: 626.57 | Formula: C33H37Cl2N3O5
-
H donors: 3
H acceptors: 4
LogP: 6.97
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: OC(=O)CN(C(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)OC1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)C)CCc1ccc(cc1Cl)Cl
- InChi: 1S/C33H37Cl2N3O5/c1-33(16-24-17-36-28-5-3-2-4-26(24)28,37-32(42)43-30-22-11-19-10-20(13-22)14-23(30)12-19)31(41)38(18-29(39)40)9-8-21-6-7-25(34)15-27(21)35/h2-7,15,17,19-20,22-23,30,36H,8-14,16,18H2,1H3,(H,37,42)(H,39,40)/t19-,20+,22-,23+,30?,33?
- InChiKey: KTIVKLXXTDQNMF-VKXCFGGISA-N
Network
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Synonyms
- 2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propanoyl]-[2-(2,4-dichlorophenyl)ethyl]amino]acetic acid
- 2-[[2-[(2-adamantyloxy-oxomethyl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropyl]-[2-(2,4-dichlorophenyl)ethyl]amino]acetic acid
- 2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propanoyl]-[2-(2,4-dichlorophenyl)ethyl]amino]ethanoic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Cavia porcellus | Cholecystokinin A receptor | Starlite/ChEMBL | References |
| Homo sapiens | cholecystokinin B receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132882 | All targets in OG5_132882 |
| Brugia malayi | hypothetical protein | Get druggable targets OG5_132882 | All targets in OG5_132882 |
| Brugia malayi | sulfakinin receptor protein | Get druggable targets OG5_132882 | All targets in OG5_132882 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 1.2771 | 1 | 0.5 |
| Echinococcus granulosus | sodium bile acid cotransporter | 1.2771 | 1 | 0.5 |
| Echinococcus multilocularis | sodium bile acid cotransporter | 1.2771 | 1 | 0.5 |
| Schistosoma mansoni | sodium-bile acid cotransporter related | 1.2771 | 1 | 1 |
| Onchocerca volvulus | 1.2771 | 1 | 0.5 | |
| Echinococcus multilocularis | sodium bile acid cotransporter | 1.2771 | 1 | 0.5 |
| Echinococcus granulosus | sodium bile acid cotransporter | 1.2771 | 1 | 0.5 |
| Schistosoma mansoni | sodium-bile acid cotransporter | 0.7592 | 0.3179 | 0.3179 |
| Echinococcus granulosus | sodium bile acid cotransporter | 1.2771 | 1 | 0.5 |
| Echinococcus multilocularis | sodium bile acid cotransporter | 1.2771 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 36.8 nM | Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex | ChEMBL. | 8411002 |
| Ki (binding) | = 36.8 nM | Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex | ChEMBL. | 8411002 |
| Ki (binding) | = 1039 nM | Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes | ChEMBL. | 8411002 |
| Ki (binding) | = 1039 nM | Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes | ChEMBL. | 8411002 |
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: CHEMBL319880
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.