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Compound Detail

CHEMBL1733942

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CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1733942
Phase Preclinical
Structure Type MOL
InChI Key RVJBBAQRNVSEOO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
2.20
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21N5S
MW 303.43
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.37

Activity Summary

EC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase HKDC1
CHEMBL1741200
 EC50 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase HKDC1 EC50 = 13300.0 nM 4.88 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -

Data from ChEMBL 36 via Core Engine