Compound Detail
CHEMBL420259
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
CNC(=O)C(Cc1c(CCN(C)C)[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
Basic Information
| ChEMBL ID | CHEMBL420259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJYOUKFITJWMLH-FOWTUZBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
1.52
ALogP
5
HBA
5
HBD
126.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.18 | 6.18 | 665.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 5.73 | nM | 8.24 | Inhibition of human matrix metalloprotease-2 | 14611841 |
| Stromelysin-1 | IC50 | = | 665.0 | nM | 6.18 | Inhibition of human matrix metalloprotease-3 | 14611841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14611841 | 10.1016/s0960-894x(03)00590-0 | 72 kDa type IV collagenase | 1 |
| 14611841 | 10.1016/s0960-894x(03)00590-0 | Stromelysin-1 | 1 |
| 14611841 | 10.1016/s0960-894x(03)00590-0 | Matrix metalloproteinase (2 and 3) | 1 |
Data from ChEMBL 36 via Core Engine