Compound Detail
CHEMBL77907
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
CN1C(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)C(=O)C1(C)C
Basic Information
| ChEMBL ID | CHEMBL77907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WASBGWNGXLFKPA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
3.04
ALogP
8
HBA
1
HBD
133.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 559.52 | ng.hr.mL-1 | Simiiformes |
| T1/2 | 0.7 | 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 | = | 1.8 | nM | 8.74 | In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... | 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 | Cynomolgus monkey | 1 |
| 11754593 | 10.1021/jm0103920 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine