Compound Detail
CHEMBL3577334
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CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3577334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNOIUJQJSYNRHB-NCUXDPMLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
809.0
MW (Da)
1.07
ALogP
9
HBA
9
HBD
261.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxypeptidase B2 CHEMBL3419 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Carboxypeptidase N catalytic chain CHEMBL4713 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Coagulation factor XI CHEMBL2820 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxypeptidase B2 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of human activated TAFI incubated for 15 mins by microtiter plate rea... | 25990761 |
| Carboxypeptidase N catalytic chain | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of CPN (unknown origin) | 25990761 |
| Prothrombin | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of factor2a (unknown origin) | 25990761 |
| Coagulation factor XI | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of factor11a (unknown origin) | 25990761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25990761 | 10.1021/jm501840b | Coagulation factor XI | 1 |
| 25990761 | 10.1021/jm501840b | Prothrombin | 1 |
| 25990761 | 10.1021/jm501840b | Coagulation factor VII | 1 |
| 25990761 | 10.1021/jm501840b | Coagulation factor X | 1 |
| 25990761 | 10.1021/jm501840b | Carboxypeptidase N catalytic chain | 1 |
| 25990761 | 10.1021/jm501840b | Carboxypeptidase A1 | 1 |
| 25990761 | 10.1021/jm501840b | Carboxypeptidase B2 | 1 |
Data from ChEMBL 36 via Core Engine