Compound Detail
CHEMBL3577333
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CC(C)CCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3577333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHTDAZARBWINCK-YADHBBJMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
2.50
ALogP
6
HBA
6
HBD
171.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxypeptidase B CHEMBL2552 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Carboxypeptidase B2 CHEMBL3419 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxypeptidase B | IC50 | = | 190.0 | nM | 6.72 | Inhibition of CBP (unknown origin) | 25990761 |
| Carboxypeptidase B2 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human activated TAFI incubated for 15 mins by microtiter plate rea... | 25990761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25990761 | 10.1021/jm501840b | Carboxypeptidase B2 | 1 |
| 25990761 | 10.1021/jm501840b | Carboxypeptidase B | 1 |
Data from ChEMBL 36 via Core Engine