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Compound Detail

CHEMBL20844

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Cn1c(=O)c2c(nc(-c3ccc(C(=O)O)cc3)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20844
Phase Preclinical
Structure Type MOL
InChI Key XMTBHFPDEWASSD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
0.34
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.73
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 C15H14N4O4
MW 314.30
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.01

Activity Summary

Ki 2 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 61000.0 nM 4.21 Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ... 2724296

Literature References

PubMed DOI Target Context # Activities
2724296 10.1021/jm00126a014 Adenosine receptor A1 1
2724296 10.1021/jm00126a014 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine