Detailed information for compound 282872
Basic information
Technical information
- TDR Targets ID: 282872
- Name: (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cycloh exylpropanoyl]-N-(4,5,6,7-tetrahydro-1H-indaz ol-5-ylmethyl)pyrrolidine-2-carboxamide
- MW: 555.732 | Formula: C29H41N5O4S
-
H donors: 3
H acceptors: 5
LogP: 4.28
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: O=C([C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)CC1CCCCC1)NCC1CCc2c(C1)c[nH]n2
- InChi: 1S/C29H41N5O4S/c35-28(30-18-23-13-14-25-24(16-23)19-31-32-25)27-12-7-15-34(27)29(36)26(17-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,19,21,23,26-27,33H,1,3-4,7-9,12-18,20H2,(H,30,35)(H,31,32)/t23?,26-,27+/m1/s1
- InChiKey: XZSAVYJAPIZAPG-VNCAGCHFSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexyl-propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide
- (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexyl-1-oxopropyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)-2-pyrrolidinecarboxamide
- (2S)-1-[(2R)-3-cyclohexyl-2-(phenylmethylsulfonylamino)propanoyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)pyrrolidine-2-carboxamide
- (2S)-1-[(2R)-3-cyclohexyl-1-oxo-2-(phenylmethylsulfonylamino)propyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-ylmethyl)-2-pyrrolidinecarboxamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | coagulation factor II (thrombin) | 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0468 | 1 | 1 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0468 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0468 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0468 | 1 | 1 |
| Toxoplasma gondii | EGF family domain-containing protein | 0.0151 | 0 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0468 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0468 | 1 | 1 |
| Brugia malayi | Peroxidasin | 0.0468 | 1 | 1 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0468 | 1 | 1 |
| Echinococcus multilocularis | peroxidasin | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Giardia lamblia | High cysteine protein | 0.0151 | 0 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0468 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0468 | 1 | 1 |
| Onchocerca volvulus | 0.0468 | 1 | 1 | |
| Schistosoma mansoni | peroxidasin | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0468 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Echinococcus granulosus | peroxidasin | 0.0468 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0468 | 1 | 1 |
| Onchocerca volvulus | 0.0468 | 1 | 1 | |
| Onchocerca volvulus | 0.0468 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Concentration (functional) | = 11 uM | Concentration of the compound required to double the thrombin time in human plasma (TT) | ChEMBL. | 12617892 |
| Concentration (functional) | = 42.3 uM | Concentration of the compound required to double the activated partial thromboplastin time in human plasma (APTT) | ChEMBL. | 12617892 |
| Concentration (functional) | = 78.3 uM | Concentration of the compound required to double the activated prothrombin time in human plasma (PT) | ChEMBL. | 12617892 |
| Ki (binding) | = 0.14 uM | In vitro inhibitory activity against Thrombin | ChEMBL. | 12617892 |
| Ki (binding) | = 0.14 uM | In vitro inhibitory activity against Thrombin | ChEMBL. | 12617892 |
| Ki (binding) | > 68.3 uM | In vitro inhibitory activity against Trypsin | ChEMBL. | 12617892 |
| Ki (binding) | > 68.3 uM | In vitro inhibitory activity against Trypsin | ChEMBL. | 12617892 |
| Ki (binding) | > 75.4 uM | In vitro inhibitory activity of the compound against Factor Xa | ChEMBL. | 12617892 |
| Ki (binding) | > 75.4 uM | In vitro inhibitory activity of the compound against Factor Xa | ChEMBL. | 12617892 |
| Ratio (binding) | > 478 | Selectivity ratio of thrombin to trypsin | ChEMBL. | 12617892 |
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: CHEMBL164915
- PubChem: 9872423
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.