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Compound Detail

CHEMBL422750

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Cc1ccc(-n2nc3c(=O)n(C)c4ccccc4n3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422750
Phase Preclinical
Structure Type MOL
InChI Key GWGPTAXIKTVFGH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
1.65
ALogP
6
HBA
0
HBD
61.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4O2
MW 306.33
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.17

Activity Summary

Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.3 6.3 504.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 504.0 nM 6.3 Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells i... 10737748

Literature References

PubMed DOI Target Context # Activities
10737748 10.1021/jm991096e Adenosine receptor A1 1
10737748 10.1021/jm991096e Adenosine receptor A2a 1
10737748 10.1021/jm991096e Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine