Compound Detail
CHEMBL52107
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CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(C)cc1)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL52107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUDOQEURKMFZDS-PHSANKKPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
2.31
ALogP
5
HBA
5
HBD
149.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Matrix metalloprotease-2 | 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