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Compound Detail

CHEMBL422489

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CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cccc(Cl)c3)c2-c2ccccc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422489
Phase Preclinical
Structure Type MOL
InChI Key KOPJYYGYQYFABG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.9
MW (Da)
5.72
ALogP
6
HBA
1
HBD
80.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21ClN6
MW 452.95
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 8.3 8.3 5.0 1
Adenosine kinase
CHEMBL3589
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 5.0 nM 8.3 Inhibition adenosine kinase activity in rat brain in vitro 14613327
Adenosine kinase IC50 = 130.0 nM 6.89 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
14613327 10.1021/jm030327l Mus musculus 2

Data from ChEMBL 36 via Core Engine