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Compound Detail

CHEMBL121475

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CN(Cc1ccc2ccccc2c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121475
Phase Preclinical
Structure Type MOL
InChI Key RFJXFAUMQWMQFB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
3.48
ALogP
7
HBA
1
HBD
80.4
PSA (Ų)
0.48
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 C27H26N6O
MW 450.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL2384
 IC50 6.61 6.61 246.0 1
IMR-32
CHEMBL614585
 IC50 6.41 6.41 388.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 246.0 nM 6.61 Evaluated in vitro for inhibitory activity against Adenosine kinase (AK) 12166937
IMR-32 IC50 = 388.0 nM 6.41 Evaluated in vitro for the inhibition of Adenosine (ADO) phosphorylation in inta... 12166937

Literature References

PubMed DOI Target Context # Activities
12166937 10.1021/jm020049a Adenosine kinase 1
12166937 10.1021/jm020049a IMR-32 1

Data from ChEMBL 36 via Core Engine