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Compound Detail

CHEMBL112536

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CC(C)(C)c1ccn2c(c1)nc1c2c(=O)[nH]c(=O)n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112536
Phase Preclinical
Structure Type MOL
InChI Key OKOSYWZSCFVGIP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.68
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
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 -1.33

Activity Summary

Ki 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.26 6.26 555.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 555.0 nM 6.26 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