Compound Detail
CHEMBL33352
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Basic Information
| ChEMBL ID | CHEMBL33352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDEFAJDBJOMGJE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
216.2
MW (Da)
1.82
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.58
IC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxypeptidase A1 CHEMBL3481 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Carboxypeptidase A1 CHEMBL2088 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxypeptidase A1 | Ki | = | 260.0 | nM | 6.58 | Inhibitory constant of carboxypeptidase A (CPA) in absence of Zinc ion. | 11378369 |
| Unchecked | Ki | = | 800.0 | nM | 6.1 | The compound was tested for the inhibition of Carboxypeptidase A | 11677137 |
| Carboxypeptidase A1 | IC50 | = | 1700.0 | nM | 5.77 | In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis ass... | 14640538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11378369 | 10.1016/s0960-894x(01)00226-8 | Carboxypeptidase A1 | 3 |
| 14640538 | 10.1021/jm034141y | ADMET | 2 |
| 11378369 | 10.1016/s0960-894x(01)00226-8 | Unchecked | 1 |
| 11677137 | 10.1016/s0960-894x(01)00592-3 | Unchecked | 1 |
| 14640538 | 10.1021/jm034141y | Carboxypeptidase B2 | 1 |
| 14640538 | 10.1021/jm034141y | Carboxypeptidase A1 | 1 |
| 14640538 | 10.1021/jm034141y | Unchecked | 1 |
| 14640538 | 10.1021/jm034141y | Carboxypeptidase M | 1 |
Data from ChEMBL 36 via Core Engine