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Compound Detail

CHEMBL5393831

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CC(C)(CCCC/C=C/CCCCCC(C)(C)C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5393831
Phase Preclinical
Structure Type MOL
InChI Key UUPWWWGROSGLPP-AATRIKPKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

326.5
MW (Da)
5.28
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H34O4
MW 326.48
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.84

Activity Summary

IC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-citrate synthase
CHEMBL3720
 IC50 5.28 5.28 5310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-citrate synthase IC50 = 5310.0 nM 5.28 Inhibition of human ACLY 37428122

Literature References

PubMed DOI Target Context # Activities
37428122 10.1021/acs.jmedchem.3c00179 ATP-citrate synthase 1

Data from ChEMBL 36 via Core Engine