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Compound Detail

CHEMBL187794

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c1ccc(-c2ccc(Nc3nc4ncnc-4c(NC4CCCCC4)[nH]3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187794
Phase Preclinical
Structure Type MOL
InChI Key AKQSZLAMCSNYLR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
5.46
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N6
MW 384.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.91

Activity Summary

Ki 1 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 5400.0 nM 5.27 Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed i... 16033270

Literature References

PubMed DOI Target Context # Activities
16033270 10.1021/jm050221l Adenosine receptor A3 1
16033270 10.1021/jm050221l Adenosine receptor A1 1
16033270 10.1021/jm050221l Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine