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Compound Detail

CHEMBL473634

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O=c1[nH]c2ncccc2n2c(=O)n(-c3ccc(O)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473634
Phase Preclinical
Structure Type MOL
InChI Key WIOHDHJLNDQBPP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
0.43
ALogP
7
HBA
2
HBD
105.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9N5O3
MW 295.26
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.84

Activity Summary

Ki 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 6.35 6.35 449.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 449.0 nM 6.35 Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 recep... 19301821

Literature References

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

Data from ChEMBL 36 via Core Engine