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Compound Detail

CHEMBL120604

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O=C(O)CC(O)(CSCCCCCCc1ccc(Br)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120604
Phase Preclinical
Structure Type MOL
InChI Key MHOZMXFWPYYKBC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
3.58
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23BrO5S
MW 419.34
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.19

Activity Summary

Ki 1 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-citrate synthase
CHEMBL2745
 Ki 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-citrate synthase Ki = 31000.0 nM 4.51 Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydr... 8784456

Literature References

PubMed DOI Target Context # Activities
8784456 10.1021/jm960167w ATP-citrate synthase 1

Data from ChEMBL 36 via Core Engine