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Compound Detail

CHEMBL76083

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CCCn1c(=O)c2c(nc(/C=C/c3ccc(Cl)c(Cl)c3)n2C)n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76083
Phase Preclinical
Structure Type MOL
InChI Key WOXJOXRVIYCHIO-VQHVLOKHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.3
MW (Da)
4.19
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22Cl2N4O2
MW 421.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.15

Activity Summary

Ki 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 7500.0 nM 5.12 Binding affinity against adenosine A2 receptor from rat striatal membranes, usin... 1613758

Literature References

PubMed DOI Target Context # Activities
1613758 10.1021/jm00090a027 Adenosine receptor A1 1
1613758 10.1021/jm00090a027 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine