Compound Detail
CHEMBL222502
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Basic Information
| ChEMBL ID | CHEMBL222502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCUWRMCUAYZEHP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
312.3
MW (Da)
3.58
ALogP
4
HBA
1
HBD
76.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Long-chain-fatty-acid--CoA ligase 1 CHEMBL4295746 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Long-chain-fatty-acid--CoA ligase 6 CHEMBL4680042 | IC50 | 4.03 | 4.03 | 93000.0 | 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 | = | 1700.0 | nM | 5.77 | Inhibition of ACSL1 (unknown origin) assessed as reduction in acetyl-coA produti... | 33285268 |
| Long-chain-fatty-acid--CoA ligase 6 | IC50 | = | 93000.0 | nM | 4.03 | Inhibition of recombinant human ACSL6 assessed as reduction in acetyl-coA produt... | 33285268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566299 | 10.1021/jm049933m | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 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