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Compound Detail

CHEMBL276545

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Cn1c(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276545
Phase Preclinical
Structure Type MOL
InChI Key CLKHKOVNJLVWFV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.7
MW (Da)
1.99
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 C16H11ClN4O2
MW 326.74
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.29

Activity Summary

Ki 1 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.86 6.86 137.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 137.0 nM 6.86 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