Compound Detail
CHEMBL3337903
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
COc1cccc(CNC(=O)c2nc3scc(NC(=O)Cc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL3337903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANZKOKJZQMPKFT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
2.80
ALogP
7
HBA
4
HBD
150.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 10.68 | 10.68 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1044.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.35 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.021 | nM | 10.68 | Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptid... | 25192810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25192810 | 10.1016/j.bmc.2014.07.025 | Rattus norvegicus | 3 |
| 25192810 | 10.1016/j.bmc.2014.07.025 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine