Compound Detail
CHEMBL58945
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
Basic Information
| ChEMBL ID | CHEMBL58945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPPSVVRCTWTXLK-SJORKVTESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
1.94
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 10.0 | nM | 8.0 | Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP... | - |
| 72 kDa type IV collagenase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of MMP2 | 17275314 |
| Interstitial collagenase | IC50 | = | 20.0 | nM | 7.7 | 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC) | - |
| Stromelysin-1 | IC50 | = | 80.0 | nM | 7.1 | 50% inhibition of human recombinant stromelysin (MMP-3, HFS) | - |
| Matrilysin | IC50 | = | 2000.0 | nM | 5.7 | 50% inhibition of human recombinant Matrilysin | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00602-6 | Interstitial collagenase | 1 |
| - | 10.1016/S0960-894X(96)00602-6 | 72 kDa type IV collagenase | 1 |
| - | 10.1016/S0960-894X(96)00602-6 | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(96)00602-6 | Matrilysin | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine