Compound Detail
CHEMBL77237
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Basic Information
| ChEMBL ID | CHEMBL77237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTWNYQALQSSSPL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.52
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.14 | 6.14 | 717.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.8 | 5.8 | 1573.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 440.0 | nM | 6.36 | Inhibitory activity against Matrix metalloprotease-9 | 11206467 |
| Collagenase 3 | IC50 | = | 717.0 | nM | 6.14 | Inhibitory activity against Matrix metalloprotease-13 | 11206467 |
| Interstitial collagenase | IC50 | = | 1573.0 | nM | 5.8 | Inhibitory activity against Matrix metalloprotease-1 | 11206467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Interstitial collagenase | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Matrix metalloproteinase-9 | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine