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Compound Detail

CHEMBL1710126

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COc1ccc(C(=O)Nc2cc(Cl)c(Br)cc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1710126
Phase Preclinical
Structure Type MOL
InChI Key IGPSUWGNHGRNJY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

384.6
MW (Da)
4.06
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11BrClNO4
MW 384.61
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase
CHEMBL1741201
 IC50 5.34 5.34 4585.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase IC50 = 4585.33 nM 5.34 PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... -

Data from ChEMBL 36 via Core Engine