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Compound Detail

CHEMBL150370

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Cc1ccc(-c2c(-c3cccs3)nc3ncnc(N)c3c2-c2ccc(C)c(F)c2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150370
Phase Preclinical
Structure Type MOL
InChI Key SGKWBFDQCJDIDV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
6.56
ALogP
5
HBA
1
HBD
64.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18F2N4S
MW 444.51
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 9.6 9.6 0.2 1
Adenosine kinase
CHEMBL3589
 IC50 6.54 6.54 288.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 0.25 nM 9.6 Inhibition adenosine kinase activity in rat brain in vitro 14613327
Adenosine kinase IC50 = 288.0 nM 6.54 Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells 14613327

Literature References

PubMed DOI Target Context # Activities
14613327 10.1021/jm030327l Adenosine kinase 2

Data from ChEMBL 36 via Core Engine