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Compound Detail

CHEMBL377248

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O=C(Nc1ccncc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377248
Phase Preclinical
Structure Type MOL
InChI Key KEOFEPBQPNRHDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

495.5
MW (Da)
3.99
ALogP
10
HBA
2
HBD
137.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N9O3
MW 495.50
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -1.80

Activity Summary

Ki 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 27.0 nM 7.57 Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... 16821770

Literature References

PubMed DOI Target Context # Activities
16821770 10.1021/jm051112+ Adenosine receptor A2b 2
16821770 10.1021/jm051112+ Adenosine receptor A2a 2
16821770 10.1021/jm051112+ Adenosine receptor A1 2
16821770 10.1021/jm051112+ Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine