Compound Detail
CHEMBL3985409
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CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@](CCSc1cccs1)(CC(C)C)C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL3985409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKBBCSLYMZPVMT-WZONZLPQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
3.24
ALogP
6
HBA
4
HBD
107.5
PSA (Ų)
0.16
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aggrecanase CHEMBL3988627 | IC50 | 7.27 | 7.27 | 53.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aggrecanase | IC50 | = | 53.5 | nM | 7.27 | Inhibition of aggrecanase in primary porcine chondrocytes assessed as inhibition... | - |
Data from ChEMBL 36 via Core Engine