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Compound Detail

CHEMBL1718987

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CCc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1718987
Phase Preclinical
Structure Type MOL
InChI Key RMAZAQWYUOBNKR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

348.2
MW (Da)
3.96
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.88
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 C16H14BrNO3
MW 348.20
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase
CHEMBL1741201
 IC50 5.26 5.26 5450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase IC50 = 5450.0 nM 5.26 PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... -

Data from ChEMBL 36 via Core Engine