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Compound Detail

CHEMBL516049

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COc1ccc(-n2nc3c(NC(C)=O)nc4ncccc4n3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516049
Phase Preclinical
Structure Type MOL
InChI Key IJOCBOFPEVYKDU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
1.40
ALogP
8
HBA
1
HBD
103.4
PSA (Ų)
0.60
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 C17H14N6O3
MW 350.34
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.26

Activity Summary

Ki 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 41.0 nM 7.39 Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ... 19301821

Literature References

PubMed DOI Target Context # Activities
19301821 10.1021/jm8014876 Adenosine receptor A1 2
19301821 10.1021/jm8014876 Adenosine receptor A3 1
19301821 10.1021/jm8014876 Adenosine receptor A2a 1
19301821 10.1021/jm8014876 Unchecked 1

Data from ChEMBL 36 via Core Engine