Compound Detail
CHEMBL4776019
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Basic Information
| ChEMBL ID | CHEMBL4776019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCRIDRFDBDHQND-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
4.36
ALogP
4
HBA
1
HBD
76.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Long-chain-fatty-acid--CoA ligase 1 CHEMBL4295746 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Long-chain-fatty-acid--CoA ligase 6 CHEMBL4680042 | IC50 | 5.21 | 5.21 | 6200.0 | 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 | = | 310.0 | nM | 6.51 | Inhibition of ACSL1 (unknown origin) assessed as reduction in acetyl-coA produti... | 33285268 |
| Long-chain-fatty-acid--CoA ligase 6 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of recombinant human ACSL6 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 6 | 1 |
| 33285268 | 10.1016/j.bmcl.2020.127722 | Long-chain-fatty-acid--CoA ligase 4 | 1 |
| 33285268 | 10.1016/j.bmcl.2020.127722 | Long-chain-fatty-acid--CoA ligase 5 | 1 |
| 33285268 | 10.1016/j.bmcl.2020.127722 | Fatty acid CoA ligase Acsl3 | 1 |
| 33285268 | 10.1016/j.bmcl.2020.127722 | Long-chain-fatty-acid--CoA ligase 1 | 1 |
Data from ChEMBL 36 via Core Engine