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Compound Detail

CHEMBL114127

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COc1ccc(Cn2c(=O)c3c(nc4ccccn43)n(Cc3ccccc3)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114127
Phase Preclinical
Structure Type MOL
InChI Key RLTXMMRGUODGAP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
2.92
ALogP
7
HBA
0
HBD
70.5
PSA (Ų)
0.45
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 C24H20N4O3
MW 412.45
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.40

Activity Summary

Ki 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.67 6.67 213.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 213.0 nM 6.67 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