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Compound Detail

CHEMBL1900318

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O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1900318
Phase Preclinical
Structure Type MOL
InChI Key JVZCURGZQQSYSA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

333.8
MW (Da)
4.00
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClNO3S
MW 333.80
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase HKDC1
CHEMBL1741200
 IC50 4.81 4.81 15600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase HKDC1 IC50 = 15600.0 nM 4.81 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... -

Data from ChEMBL 36 via Core Engine