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Compound Detail

CHEMBL120984

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CN(Cc1ccccc1Cl)Cc1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120984
Phase Preclinical
Structure Type MOL
InChI Key UIICLAHLPZXQHB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.0
MW (Da)
2.98
ALogP
7
HBA
1
HBD
80.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN6O
MW 448.96
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.89

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
IMR-32
CHEMBL614585
 IC50 6.84 6.84 146.0 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 Evaluated in vitro for inhibitory activity against Adenosine kinase (AK) 12166937
IMR-32 IC50 = 146.0 nM 6.84 Evaluated in vitro for the inhibition of Adenosine (ADO) phosphorylation in inta... 12166937

Literature References

PubMed DOI Target Context # Activities
12166937 10.1021/jm020049a Rattus norvegicus 2
12166937 10.1021/jm020049a Adenosine kinase 1
12166937 10.1021/jm020049a IMR-32 1

Data from ChEMBL 36 via Core Engine