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Compound Detail

CHEMBL1766271

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O=C(Nc1ccccc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1766271
Phase Preclinical
Structure Type MOL
InChI Key PKCFNVXGVGNGJI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.03
ALogP
4
HBA
2
HBD
76.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N4O2
MW 356.39
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.49

Activity Summary

Ki 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.75 6.75 178.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 178.4 nM 6.75 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