Compound Detail
CHEMBL4749130
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Basic Information
| ChEMBL ID | CHEMBL4749130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIRKBUPKWHTTOT-HDICACEKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
4.09
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Long-chain-fatty-acid--CoA ligase 1 CHEMBL4680026 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Long-chain-fatty-acid--CoA ligase 1 CHEMBL4295746 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Long-chain-fatty-acid--CoA ligase 1 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA produt... | 33285268 |
| Long-chain-fatty-acid--CoA ligase 1 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA produt... | 33285268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33285268 | 10.1016/j.bmcl.2020.127722 | Long-chain-fatty-acid--CoA ligase 1 | 2 |
Data from ChEMBL 36 via Core Engine