Detailed information for compound 30902
Basic information
Technical information
- TDR Targets ID: 30902
- Name: 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2- [(2-methylpropan-2-yl)oxycarbonylamino]butano yl]pyrrolidine-2-carbonyl]amino]-3-oxo-5-phen ylpentanoyl]amino]benzoic acid
- MW: 658.69 | Formula: C33H40F2N4O8
-
H donors: 4
H acceptors: 7
LogP: 5.26
Rotable bonds: 18
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(C(=O)Nc1cccc(c1)C(=O)O)(F)F)Cc1ccccc1)C(C)C
- InChi: 1S/C33H40F2N4O8/c1-19(2)25(38-31(46)47-32(3,4)5)28(42)39-16-10-15-24(39)27(41)37-23(17-20-11-7-6-8-12-20)26(40)33(34,35)30(45)36-22-14-9-13-21(18-22)29(43)44/h6-9,11-14,18-19,23-25H,10,15-17H2,1-5H3,(H,36,45)(H,37,41)(H,38,46)(H,43,44)/t23?,24-,25-/m0/s1
- InChiKey: DWKQSWOPFOFIHM-DJHGOXGWSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-[[4-[[(2S)-1-[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxo-5-phenyl-pentanoyl]amino]benzoic acid
- 3-[[4-[[[(2S)-1-[(2S)-2-[[tert-butoxy(oxo)methyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-2,2-difluoro-1,3-dioxo-5-phenylpentyl]amino]benzoic acid
- 3-[[2,2-difluoro-4-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxo-5-phenyl-pentanoyl]amino]benzoic acid
- 3-[[4-[[(2S)-1-[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]prolyl]amino]-2,2-difluoro-3-keto-5-phenyl-pentanoyl]amino]benzoic acid
- 3-[[4-[[[(2S)-1-[(2S)-2-[(tert-butoxy-oxomethyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-2,2-difluoro-1,3-dioxo-5-phenylpentyl]amino]benzoic acid
- 3-[[4-[[(2S)-1-[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-keto-5-phenyl-pentanoyl]amino]benzoic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Bos taurus | Alpha-chymotrypsin | Starlite/ChEMBL | References |
| Homo sapiens | chymotrypsin C (caldecrin) | Starlite/ChEMBL | References |
| Homo sapiens | chymase 1, mast cell | 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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Putative GMP reductase | 0.0518 | 0.2322 | 0.5 |
| Toxoplasma gondii | IMP dehydrogenas | 0.1245 | 1 | 0.5 |
| Mycobacterium leprae | Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) | 0.1245 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor superfamily protein-related | 0.0395 | 0.1032 | 0.1032 |
| Brugia malayi | Integrin alpha pat-2 precursor | 0.0664 | 0.3862 | 0.2174 |
| Plasmodium falciparum | inosine-5'-monophosphate dehydrogenase | 0.1171 | 0.922 | 0.5 |
| Loa Loa (eye worm) | integrin alpha pat-2 | 0.1023 | 0.7653 | 0.747 |
| Brugia malayi | inosine-5'-monophosphate dehydrogenase | 0.0518 | 0.2322 | 0.021 |
| Mycobacterium ulcerans | inosine 5'-monophosphate dehydrogenase | 0.1245 | 1 | 1 |
| Mycobacterium tuberculosis | Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase | 0.1245 | 1 | 1 |
| Schistosoma mansoni | integrin alpha | 0.0664 | 0.3862 | 0.3862 |
| Mycobacterium ulcerans | inosine 5-monophosphate dehydrogenase | 0.1171 | 0.922 | 0.8869 |
| Trypanosoma brucei | GMP reductase | 0.1245 | 1 | 0.5 |
| Trypanosoma cruzi | GMP reductase | 0.1245 | 1 | 0.5 |
| Leishmania major | inosine-5-monophosphate dehydrogenase | 0.1245 | 1 | 0.5 |
| Leishmania major | guanosine monophosphate reductase | 0.1245 | 1 | 0.5 |
| Loa Loa (eye worm) | GMP reductase | 0.0518 | 0.2322 | 0.1723 |
| Trypanosoma cruzi | inosine-5'-monophosphate dehydrogenase, putative | 0.1245 | 1 | 0.5 |
| Echinococcus granulosus | inosine 5' monophosphate dehydrogenase 2 | 0.1245 | 1 | 1 |
| Loa Loa (eye worm) | IMP dehydrogenase 1 | 0.1245 | 1 | 1 |
| Echinococcus multilocularis | inosine 5' monophosphate dehydrogenase 2 | 0.1245 | 1 | 1 |
| Echinococcus multilocularis | integrin alpha 3 | 0.0509 | 0.2228 | 0.2228 |
| Trypanosoma brucei | inosine-5'-monophosphate dehydrogenase | 0.1245 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0502 | 0.2157 | 0.1545 |
| Echinococcus granulosus | integrin alpha 3 | 0.0509 | 0.2228 | 0.2228 |
| Trypanosoma cruzi | inosine-5'-monophosphate dehydrogenase, putative | 0.1245 | 1 | 0.5 |
| Mycobacterium leprae | Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena | 0.0654 | 0.376 | 0.0954 |
| Wolbachia endosymbiont of Brugia malayi | IMP dehydrogenase | 0.1245 | 1 | 0.5 |
| Schistosoma mansoni | inosine-5-monophosphate dehydrogenase | 0.1245 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0521 | 0.2358 | 0.1761 |
| Brugia malayi | GMP reductase | 0.0518 | 0.2322 | 0.021 |
| Trypanosoma cruzi | GMP reductase | 0.1245 | 1 | 0.5 |
| Trypanosoma cruzi | inosine-5'-monophosphate dehydrogenase, putative | 0.1245 | 1 | 0.5 |
| Plasmodium vivax | inosine-5'-monophosphate dehydrogenase, putative | 0.1171 | 0.922 | 0.5 |
| Brugia malayi | inosine-5'-monophosphate dehydrogenase | 0.0518 | 0.2322 | 0.021 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 5.6 nM | In vitro inhibitory activity was determined against human heart chymase | ChEMBL. | 11312928 |
| Ki (binding) | = 5.6 nM | Compound was evaluated for inhibitory activity against human heart chymase (HHC) | ChEMBL. | 9871511 |
| Ki (binding) | = 5.6 nM | In vitro inhibitory activity was determined against human heart chymase | ChEMBL. | 11312928 |
| Ki (binding) | = 5.6 nM | Compound was evaluated for inhibitory activity against human heart chymase (HHC) | ChEMBL. | 9871511 |
| Ki (binding) | = 364 nM | In vitro inhibitory activity was determined against bovine pancreas chymotrypsin | ChEMBL. | 11312928 |
| Ki (binding) | = 364 nM | Compound was evaluated for inhibitory activity against Chymotrypsinogen | ChEMBL. | 9871511 |
| Ki (binding) | = 364 nM | In vitro inhibitory activity was determined against bovine pancreas chymotrypsin | ChEMBL. | 11312928 |
| Ki (binding) | = 364 nM | Compound was evaluated for inhibitory activity against Chymotrypsinogen | ChEMBL. | 9871511 |
| Ratio (binding) | = 65 | Selectivity ratio of Bovine chymotrypsin (BCT - Ki) to human heart chymase (HHC - Ki) | ChEMBL. | 9871511 |
| Selectivity (binding) | = 65 | The selectivity was determined for chymotrypsin to that of chymase | ChEMBL. | 11312928 |
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: CHEMBL287318
- PubChem: 10416916
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.