Compound Detail
CHEMBL421666
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Basic Information
| ChEMBL ID | CHEMBL421666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMHFYKFUMFQHOX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
5.22
ALogP
3
HBA
1
HBD
42.0
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.79 | 4.79 | 16400.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 16400.0 | nM | 4.79 | Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues... | 31874775 |
| Collagenase 3 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residue... | 31874775 |
| Neutrophil collagenase | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues)... | 31874775 |
| Matrix metalloproteinase-9 | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues... | 31874775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32208685 | 10.1021/acs.jmedchem.9b01245 | Escherichia coli | 2 |
| 9986708 | 10.1021/jm981076x | MCF7 | 1 |
| 9986708 | 10.1021/jm981076x | MDA-MB-468 | 1 |
| 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