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Compound Detail

CHEMBL320751

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CCCn1c(=O)c2c(nc3ccccn32)n(Cc2cccc(C)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320751
Phase Preclinical
Structure Type MOL
InChI Key YLMFMYWBKVTLNR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.58
ALogP
6
HBA
0
HBD
61.3
PSA (Ų)
0.57
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 C20H20N4O2
MW 348.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.01

Activity Summary

Ki 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.17 7.17 68.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 68.0 nM 7.17 Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the hu... 12139445

Literature References

PubMed DOI Target Context # Activities
12139445 10.1021/jm0208469 Adenosine receptor A1 1
12139445 10.1021/jm0208469 Adenosine receptor A2a 1
12139445 10.1021/jm0208469 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine