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Compound Detail

CHEMBL4754540

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Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ncc3n2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754540
Phase Preclinical
Structure Type MOL
InChI Key PYBODDHYPNEDMF-CALCHBBNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.89
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O3
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Long-chain-fatty-acid--CoA ligase 1
CHEMBL4295746
 IC50 4.39 4.39 41000.0 1
Long-chain-fatty-acid--CoA ligase 1
CHEMBL4680026
 IC50 4.34 4.34 46000.0 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 = 41000.0 nM 4.39 Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA produt... 33285268
Long-chain-fatty-acid--CoA ligase 1 IC50 = 46000.0 nM 4.34 Inhibition of recombinant mouse 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