Compound Detail
CHEMBL4460840
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CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4460840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRMCSCYPDCPNRA-TZRRMPRUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.44
ALogP
4
HBA
4
HBD
132.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxypeptidase A1 CHEMBL2088 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Carboxypeptidase B CHEMBL2552 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Carboxypeptidase A4 CHEMBL2644 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Carboxypeptidase A2 CHEMBL4939 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxypeptidase A1 | Ki | = | 0.04 | nM | 10.4 | Inhibition of human CPA1 using AAFP as substrate preincubated for 45 mins to 2 h... | 30688452 |
| Carboxypeptidase B | Ki | = | 0.12 | nM | 9.92 | Inhibition of human CPB1 using AAFA as substrate preincubated for 45 mins to 2 h... | 30688452 |
| Carboxypeptidase A4 | Ki | = | 0.39 | nM | 9.41 | Inhibition of human CPA4 using AAFP as substrate preincubated for 45 mins to 2 h... | 30688452 |
| Carboxypeptidase A2 | Ki | = | 1.0 | nM | 9.0 | Inhibition of human CPA2 using AAFP as substrate preincubated for 45 mins to 2 h... | 30688452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30688452 | 10.1021/acs.jmedchem.8b01465 | Carboxypeptidase A2 | 1 |
| 30688452 | 10.1021/acs.jmedchem.8b01465 | Carboxypeptidase A4 | 1 |
| 30688452 | 10.1021/acs.jmedchem.8b01465 | Carboxypeptidase B | 1 |
| 30688452 | 10.1021/acs.jmedchem.8b01465 | Carboxypeptidase D | 1 |
| 30688452 | 10.1021/acs.jmedchem.8b01465 | Carboxypeptidase A1 | 1 |
Data from ChEMBL 36 via Core Engine