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Compound Detail

CHEMBL1766360

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COc1ccccc1CNC(=O)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1766360
Phase Preclinical
Structure Type MOL
InChI Key DVLRSNMYKRYPFZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.72
ALogP
5
HBA
2
HBD
85.2
PSA (Ų)
0.53
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 C23H20N4O3
MW 400.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.48

Activity Summary

Ki 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.56 6.56 274.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 274.2 nM 6.56 Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ... 21401121

Literature References

PubMed DOI Target Context # Activities
21401121 10.1021/jm101328n Adenosine receptor A3 1
21401121 10.1021/jm101328n Adenosine receptor A1 1
21401121 10.1021/jm101328n Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine