Compound Detail
CHEMBL275345
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COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(S(C)(=O)=O)CC3)C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL275345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRNHIFFROICLCJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
1.06
ALogP
7
HBA
2
HBD
133.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.94 | 5.94 | 1160.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.56 | 5.56 | 2754.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1160.0 | nM | 5.94 | Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluores... | 11297453 |
| Collagenase 3 | IC50 | = | 2754.23 | nM | 5.56 | Inhibitory activity against recombinant human matrix metalloprotease-13 | 12217355 |
| Collagenase 3 | IC50 | = | 2780.0 | nM | 5.56 | Inhibitory activity against human matrix metalloprotease-13 in quenched fluoresc... | 11297453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12217355 | 10.1016/s0960-894x(02)00559-0 | Collagenase 3 | 1 |
| 11297453 | 10.1021/jm000477l | Interstitial collagenase | 1 |
| 11297453 | 10.1021/jm000477l | 72 kDa type IV collagenase | 1 |
| 11297453 | 10.1021/jm000477l | Stromelysin-1 | 1 |
| 11297453 | 10.1021/jm000477l | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine