Compound Detail
CHEMBL74539
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Basic Information
| ChEMBL ID | CHEMBL74539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXAGDPXECXQWBC-IBGZPJMESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
410.9
MW (Da)
6.07
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 6.87 | 6.87 | 134.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.52 | 6.52 | 301.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 11.0 | nM | 7.96 | Inhibition of MMP-2 (unknown origin) | 35969157 |
| Stromelysin-1 | Ki | = | 134.0 | nM | 6.87 | Inhibition of MMP-3 (unknown origin) | 35969157 |
| Matrix metalloproteinase-9 | Ki | = | 301.0 | nM | 6.52 | Inhibition of MMP-9 (unknown origin) | 35969157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Interstitial collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | 72 kDa type IV collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-1 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine