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Compound Detail

CHEMBL1325587

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CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3ccccc3)SC2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1325587
Phase Preclinical
Structure Type MOL
InChI Key HKZRQNAKIFHTMK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.73
ALogP
6
HBA
2
HBD
78.8
PSA (Ų)
0.82
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 C18H20N4O2S
MW 356.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.32

Activity Summary

EC50 2 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-1
CHEMBL2688
 EC50 4.74 4.74 18200.0 1
Hexokinase HKDC1
CHEMBL1741200
 EC50 4.61 4.61 24300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-1 EC50 = 18200.0 nM 4.74 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -
Hexokinase HKDC1 EC50 = 24300.0 nM 4.61 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -

Data from ChEMBL 36 via Core Engine