Compound Detail
CHEMBL4513310
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCN)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4513310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPIPNUJNPAGORG-XRODADMRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
593.6
MW (Da)
1.48
ALogP
8
HBA
6
HBD
197.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxypeptidase A1 CHEMBL2088 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Carboxypeptidase A4 CHEMBL2644 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Carboxypeptidase A2 CHEMBL4939 | Ki | 8.11 | 8.11 | 7.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxypeptidase A1 | Ki | = | 0.3 | nM | 9.52 | Inhibition of human CPA1 using AAFP as substrate preincubated for 45 mins to 2 h... | 30688452 |
| Carboxypeptidase A4 | Ki | = | 5.4 | nM | 8.27 | Inhibition of human CPA4 using AAFP as substrate preincubated for 45 mins to 2 h... | 30688452 |
| Carboxypeptidase A2 | Ki | = | 7.8 | nM | 8.11 | 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 D | 1 |
| 30688452 | 10.1021/acs.jmedchem.8b01465 | Carboxypeptidase B | 1 |
| 30688452 | 10.1021/acs.jmedchem.8b01465 | Carboxypeptidase A1 | 1 |
Data from ChEMBL 36 via Core Engine