Compound Detail
CHEMBL3577446
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CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@H](C#N)Cc3ccc(N)nc3)C1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL3577446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWOKLNWAZGUKFI-WTYYAFBXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
4.07
ALogP
5
HBA
4
HBD
132.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxypeptidase B2 CHEMBL3419 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxypeptidase B2 | IC50 | = | 54000.0 | nM | 4.27 | 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 |
Data from ChEMBL 36 via Core Engine