Compound Detail
CHEMBL75139
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CN1C(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N(O)C=O)C(=O)C1(C)C
Basic Information
| ChEMBL ID | CHEMBL75139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBVGWUXDJBPGDG-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
510.0
MW (Da)
2.79
ALogP
7
HBA
1
HBD
124.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.85 | 8.85 | 1.4 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6629.61 | ng.hr.mL-1 | Simiiformes |
| T1/2 | 11.7 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.72 | nM | 9.14 | In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 1.4 | nM | 8.85 | In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of MMP9 | 24900330 |
| Interstitial collagenase | IC50 | = | 280.0 | nM | 6.55 | 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 |
| 11754593 | 10.1021/jm0103920 | Cynomolgus monkey | 1 |
| 11754593 | 10.1021/jm0103920 | ADMET | 1 |
| 24900330 | 10.1021/ml200031m | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine