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Compound Detail

CHEMBL4866141

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CCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866141
Phase Preclinical
Structure Type MOL
InChI Key ABKLOAXZFTXYAG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
4.07
ALogP
4
HBA
4
HBD
132.1
PSA (Ų)
0.26
QED
0
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H36O7
MW 388.50
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.85

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of Salmonella typhimurium LsrK expressed in Escherichia coli MET1158 ... 33152241

Literature References

PubMed DOI Target Context # Activities
33152241 10.1021/acs.jmedchem.0c01282 Unchecked 1

Data from ChEMBL 36 via Core Engine