Compound Detail
CHEMBL10935
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COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL10935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFLXFAKGEAQTOI-MIHMCVIASA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
3.16
ALogP
5
HBA
2
HBD
101.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.09 | 7.09 | 81.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 31.0 | nM | 7.51 | Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluores... | 11297453 |
| Collagenase 3 | IC50 | = | 81.28 | nM | 7.09 | Inhibitory activity against recombinant human matrix metalloprotease-13 | 12217355 |
| Collagenase 3 | IC50 | = | 81.0 | nM | 7.09 | Inhibitory activity against human matrix metalloprotease-13 in quenched fluoresc... | 11297453 |
| Stromelysin-1 | IC50 | = | 3700.0 | nM | 5.43 | Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4) | 11297453 |
| Interstitial collagenase | IC50 | = | 4200.0 | nM | 5.38 | Inhibitory activity against human matrix metalloprotease-1 in quenched fluoresce... | 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