Compound Detail
CHEMBL328381
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
CC(C)C[C@@H](C(=O)N1CCOCC1)[C@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL328381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFRICHJLQIOONF-SJORKVTESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
0.93
ALogP
6
HBA
2
HBD
116.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of HFC MMP-1 | 10522712 |
| Collagenase 3 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Coll-3 MMP-13 | 10522712 |
| Neutrophil collagenase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of HNC MMP-8 | 10522712 |
| 72 kDa type IV collagenase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Gel-A MMP-2 | 10522712 |
| Stromelysin-1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Strom-1 MMP-3 | 10522712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10522712 | 10.1016/s0960-894x(99)00494-1 | Interstitial collagenase | 1 |
| 10522712 | 10.1016/s0960-894x(99)00494-1 | 72 kDa type IV collagenase | 1 |
| 10522712 | 10.1016/s0960-894x(99)00494-1 | Stromelysin-1 | 1 |
| 10522712 | 10.1016/s0960-894x(99)00494-1 | Neutrophil collagenase | 1 |
| 10522712 | 10.1016/s0960-894x(99)00494-1 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine