Compound Detail
CHEMBL52116
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CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)c1ccccn1)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL52116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKGIVFXXAJEIST-VGSWGCGISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.27
ALogP
4
HBA
3
HBD
104.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of Matrix metalloprotease-2 | 12729664 |
| Interstitial collagenase | IC50 | = | 730.0 | nM | 6.14 | Inhibition of matrix metalloprotease-1 | 12729664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12729664 | 10.1016/s0960-894x(03)00214-2 | Interstitial collagenase | 1 |
| 12729664 | 10.1016/s0960-894x(03)00214-2 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine