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Compound Detail

CHEMBL331772

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Cc1cc2cc(Cl)ccc2n1CCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331772
Phase Preclinical
Structure Type MOL
InChI Key BRCRZJZGUKEUKF-UZLBHIALSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
3.20
ALogP
5
HBA
4
HBD
120.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26ClNO6
MW 411.88
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.25

Activity Summary

Ki 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-citrate synthase
CHEMBL3720
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-citrate synthase Ki = 13000.0 nM 4.89 Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme 9733484

Literature References

PubMed DOI Target Context # Activities
9733484 10.1021/jm980091z ATP-citrate synthase 1

Data from ChEMBL 36 via Core Engine