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Compound Detail

CHEMBL1702026

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S=C(NN=C(c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1702026
Phase Preclinical
Structure Type MOL
InChI Key CIUKMZPIIFWZBP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.20
ALogP
5
HBA
1
HBD
66.3
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N6S
MW 438.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.32

Activity Summary

EC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase HKDC1
CHEMBL1741200
 EC50 5.75 5.75 1780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase HKDC1 EC50 = 1780.0 nM 5.75 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -

Data from ChEMBL 36 via Core Engine