Compound Detail
CHEMBL4635438
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Basic Information
| ChEMBL ID | CHEMBL4635438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAOURYZGDRVTKL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
331.2
MW (Da)
3.78
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.68 | 4.68 | 20700.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 4.58 | 4.58 | 26300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues... | 31874775 |
| Collagenase 3 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residue... | 31874775 |
| Matrix metalloproteinase-9 | IC50 | = | 20700.0 | nM | 4.68 | Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues... | 31874775 |
| Neutrophil collagenase | IC50 | = | 26300.0 | nM | 4.58 | Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues)... | 31874775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31874775 | 10.1016/j.bmc.2019.115257 | 72 kDa type IV collagenase | 1 |
| 31874775 | 10.1016/j.bmc.2019.115257 | Neutrophil collagenase | 1 |
| 31874775 | 10.1016/j.bmc.2019.115257 | Matrix metalloproteinase-9 | 1 |
| 31874775 | 10.1016/j.bmc.2019.115257 | Collagenase 3 | 1 |
| 31874775 | 10.1016/j.bmc.2019.115257 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine