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Compound Detail

CHEMBL351895

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COc1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL351895
Phase Preclinical
Structure Type MOL
InChI Key JNRBVAXDZBMQSD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
2.45
ALogP
5
HBA
0
HBD
49.7
PSA (Ų)
0.65
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 C17H13NO4
MW 295.29
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.23

Activity Summary

Ki 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 5.26 5.26 5550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 5550.0 nM 5.26 Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain... 8576921

Literature References

PubMed DOI Target Context # Activities
8576921 10.1021/jm950661k Adenosine receptor A1 1
8576921 10.1021/jm950661k Adenosine receptor A2a 1
8576921 10.1021/jm950661k Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine