Compound Detail
CHEMBL75618
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CCCCOc1ccc(-c2ccc(S(=O)(=O)CC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL75618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NATAXQWJZDVABL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
2.85
ALogP
7
HBA
2
HBD
133.3
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 2.4 | nM | 8.62 | In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 6.2 | nM | 8.21 | In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... | 11754593 |
| Interstitial collagenase | IC50 | = | 240.0 | nM | 6.62 | In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a f... | 11754593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754593 | 10.1021/jm0103920 | Interstitial collagenase | 1 |
| 11754593 | 10.1021/jm0103920 | 72 kDa type IV collagenase | 1 |
| 11754593 | 10.1021/jm0103920 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine