Detailed information for compound 30760
Basic information
Technical information
- TDR Targets ID: 30760
- Name: methyl 2-[2-[[2-[5-amino-2-(3-methoxyphenyl)- 6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpro panoyl]-1,3-benzoxazole-5-carboxylate
- MW: 581.575 | Formula: C31H27N5O7
-
H donors: 2
H acceptors: 5
LogP: 3.39
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: COc1cccc(c1)c1ncc(c(=O)n1CC(=O)NC(C(=O)c1oc2c(n1)cc(cc2)C(=O)OC)Cc1ccccc1)N
- InChi: 1S/C31H27N5O7/c1-41-21-10-6-9-19(14-21)28-33-16-22(32)30(39)36(28)17-26(37)34-24(13-18-7-4-3-5-8-18)27(38)29-35-23-15-20(31(40)42-2)11-12-25(23)43-29/h3-12,14-16,24H,13,17,32H2,1-2H3,(H,34,37)
- InChiKey: JBVRJKUPBUZDDJ-UHFFFAOYSA-N
Network
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Synonyms
- methyl 2-[2-[[2-[5-amino-2-(3-methoxyphenyl)-6-oxo-pyrimidin-1-yl]acetyl]amino]-3-phenyl-propanoyl]-1,3-benzoxazole-5-carboxylate
- 2-[2-[[2-[5-amino-2-(3-methoxyphenyl)-6-oxo-1-pyrimidinyl]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]-1,3-benzoxazole-5-carboxylic acid methyl ester
- methyl 2-[2-[2-[5-azanyl-2-(3-methoxyphenyl)-6-oxo-pyrimidin-1-yl]ethanoylamino]-3-phenyl-propanoyl]-1,3-benzoxazole-5-carboxylate
- 2-[2-[[2-[5-amino-6-keto-2-(3-methoxyphenyl)pyrimidin-1-yl]acetyl]amino]-3-phenyl-propanoyl]-1,3-benzoxazole-5-carboxylic acid methyl ester
- methyl 2-[2-[2-[5-amino-2-(3-methoxyphenyl)-6-oxo-pyrimidin-1-yl]ethanoylamino]-3-phenyl-propanoyl]-1,3-benzoxazole-5-carboxylate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Bos taurus | Alpha-chymotrypsin | Starlite/ChEMBL | References |
| Mus musculus | mast cell protease 9 | Starlite/ChEMBL | References |
| Homo sapiens | cathepsin G | Starlite/ChEMBL | References |
| Rattus norvegicus | Mast cell protease 3 | 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
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| (binding) | inhibitory activity of the compound against human plasma thrombin (10 uM); No inhibition | ChEMBL. | 11312927 | |
| (binding) | Inhibitory activity of the compound against human leukocyte elastase (10 uM); No inhibition | ChEMBL. | 11312927 | |
| (binding) | Inhibitory activity of the compound against human angiotensin I converting enzyme (10 uM); No inhibition | ChEMBL. | 11312927 | |
| AUC (ADMET) | = 20.8 ug hr ml-1 | Pharmocokinetic parameter AUC was determined when a dose of 1 mg/kg was administered orally | ChEMBL. | 11312927 |
| AUC (ADMET) | = 107.6 ug hr ml-1 | Pharmocokinetic parameter AUC was determined when a dose of 1 mg/kg was administered intravenously | ChEMBL. | 11312927 |
| BA (ADMET) | = 19.3 % | Oral Bioavailability of the compound was determined | ChEMBL. | 11312927 |
| CL (ADMET) | = 10.1 ml hr-1 kg-1 | Pharmocokinetic parameter plasma clearance was determined at when a dose of 1 mg/kg is administered | ChEMBL. | 11312927 |
| Cmax (ADMET) | = 0.396 ug ml-1 | Maximum plasma concentration was measured when a dose of 1 mg/kg is administered orally | ChEMBL. | 11312927 |
| Ki (binding) | = 1.12 nM | Inhibitory activity of the compound against canine skin chymase | ChEMBL. | 11312927 |
| Ki (binding) | = 1.12 nM | Inhibitory activity of the compound against canine skin chymase | ChEMBL. | 11312927 |
| Ki (binding) | = 4.85 nM | Inhibitory activity evaluated against chymase from human heart. | ChEMBL. | 11312927 |
| Ki (binding) | = 4.85 nM | Inhibitory activity evaluated against chymase from human heart. | ChEMBL. | 11312927 |
| Ki (binding) | = 63.9 nM | Inhibitory activity of the compound against mouse peritoneal chymase | ChEMBL. | 11312927 |
| Ki (binding) | = 63.9 nM | Inhibitory activity of the compound against mouse peritoneal chymase | ChEMBL. | 11312927 |
| Ki (binding) | = 86.6 nM | Inhibitory activity of the compound against rat peritoneal chymase | ChEMBL. | 11312927 |
| Ki (binding) | = 86.6 nM | Inhibitory activity of the compound against rat peritoneal chymase | ChEMBL. | 11312927 |
| Ki (binding) | = 379 nM | Inhibitory activity of the compound against human cathepsin G | ChEMBL. | 11312927 |
| Ki (binding) | = 379 nM | Inhibitory activity of the compound against human cathepsin G | ChEMBL. | 11312927 |
| Ki (binding) | = 943 nM | Inhibitory activity against alpha chymotrypsin from bovine pancreas. | ChEMBL. | 11312927 |
| Ki (binding) | = 943 nM | Inhibitory activity against alpha chymotrypsin from bovine pancreas. | ChEMBL. | 11312927 |
| NA (binding) | 0 | Inhibitory activity of the compound against human leukocyte elastase (10 uM); No inhibition | ChEMBL. | 11312927 |
| NA (binding) | 0 | inhibitory activity of the compound against human plasma thrombin (10 uM); No inhibition | ChEMBL. | 11312927 |
| NA (binding) | 0 | Inhibitory activity of the compound against human angiotensin I converting enzyme (10 uM); No inhibition | ChEMBL. | 11312927 |
| T max (ADMET) | = 6 hr | Time to reach Cmax when a dose of 1 mg/kg is administered orally | ChEMBL. | 11312927 |
| T1/2 (ADMET) | = 35.7 hr | Half life of the compound was evaluated when a dose of 1 mg/kg was administered intravenously to rats | ChEMBL. | 11312927 |
| Vd (ADMET) | = 469 ml kg-1 | Steady state volume distribution was determined; steady state(ss) | ChEMBL. | 11312927 |
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: CHEMBL26285
- PubChem: 9938207
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.