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Compound Detail

CHEMBL2165252

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O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165252
Phase Preclinical
Structure Type MOL
InChI Key NEDLLNIZNWRDMG-BBIVZNJYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

190.1
MW (Da)
-1.23
ALogP
4
HBA
3
HBD
124.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H6O7
MW 190.11
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 1.46

Activity Summary

Ki 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-citrate synthase
CHEMBL2745
 Ki 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-citrate synthase Ki = 18000.0 nM 4.75 Inhibition of rat liver ACLY 21726077

Literature References

PubMed DOI Target Context # Activities
21726077 10.1021/jm2005805 ATP-citrate synthase 1

Data from ChEMBL 36 via Core Engine