Compound Detail
CHEMBL4748493
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Cc1cccc(Cc2c(C(N)=O)c3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
Basic Information
| ChEMBL ID | CHEMBL4748493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEDOVZILKJKRFV-HDICACEKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
4.20
ALogP
4
HBA
2
HBD
94.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Long-chain-fatty-acid--CoA ligase 1 CHEMBL4680026 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Long-chain-fatty-acid--CoA ligase 1 CHEMBL4295746 | IC50 | 6.22 | 6.22 | 600.0 | 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 | = | 440.0 | nM | 6.36 | Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA produt... | 33285268 |
| Long-chain-fatty-acid--CoA ligase 1 | IC50 | = | 600.0 | nM | 6.22 | 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