Compound Detail
CHEMBL4454162
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CC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4454162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDTJRQKLOALWEP-JBBQQGGESA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
635.6
MW (Da)
1.66
ALogP
8
HBA
6
HBD
200.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxypeptidase A1 CHEMBL2088 | Ki | 9.89 | 9.6567 | 0.1 | 3 |
| Carboxypeptidase A4 CHEMBL2644 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Carboxypeptidase A2 CHEMBL4939 | Ki | 8.24 | 8.24 | 5.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxypeptidase A1 | Ki | = | 0.1287 | nM | 9.89 | Inhibition of human CPA1 using AAFP as substrate preincubated for 45 mins to 2 h... | 30688452 |
| Carboxypeptidase A1 | Ki | = | 0.16 | nM | 9.8 | Inhibition of human CPA1 using AAFP as substrate measured at pre-steady state by... | 30688452 |
| Carboxypeptidase A1 | Ki | = | 0.53 | nM | 9.28 | Inhibition of human CPA1 using AAFP as substrate assessed as apparent first-orde... | 30688452 |
| Carboxypeptidase A4 | Ki | = | 3.5 | nM | 8.46 | Inhibition of human CPA4 using AAFP as substrate preincubated for 45 mins to 2 h... | 30688452 |
| Carboxypeptidase A2 | Ki | = | 5.7 | nM | 8.24 | 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 A1 | 5 |
| 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 D | 1 |
| 30688452 | 10.1021/acs.jmedchem.8b01465 | Carboxypeptidase B | 1 |
Data from ChEMBL 36 via Core Engine