Compound Detail
CHEMBL4641864
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Basic Information
| ChEMBL ID | CHEMBL4641864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOKOILBJPWVKQU-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
299.3
MW (Da)
3.46
ALogP
5
HBA
1
HBD
85.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 6.85 | 5.755 | 140.0 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stearoyl-CoA desaturase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduct... | 32787093 |
| Stearoyl-CoA desaturase | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduct... | 32787093 |
| Collagenase 3 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residue... | 31874775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787093 | 10.1021/acs.jmedchem.0c00899 | Stearoyl-CoA desaturase | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine