Compound Detail
CHEMBL309053
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL309053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCYAWVVNZFAEIQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.5
MW (Da)
2.70
ALogP
8
HBA
2
HBD
142.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4363.92 | ng.hr.mL-1 | Simiiformes |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.3 | nM | 8.89 | In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 2.0 | nM | 8.7 | In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... | 11754593 |
| Matrix metalloproteinase-9 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of MMP9 | 24900330 |
| Interstitial collagenase | IC50 | = | 820.0 | nM | 6.09 | 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 | ADMET | 1 |
| 24900330 | 10.1021/ml200031m | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine