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Compound Detail

CHEMBL188345

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c1nc2nc(Nc3ccc(N4CCOCC4)cc3)[nH]c(NC3CCCCCC3)c-2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188345
Phase Preclinical
Structure Type MOL
InChI Key IWDCLHPAOHUVIN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.02
ALogP
7
HBA
3
HBD
91.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N7O
MW 407.52
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.39

Activity Summary

Ki 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 420.0 nM 6.38 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