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Compound Detail

CHEMBL1770311

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O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770311
Phase Preclinical
Structure Type MOL
InChI Key UMYJKAPQXPVTEH-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

508.0
MW (Da)
5.22
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22ClN7O
MW 507.99
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -1.48

Activity Summary

Ki 5 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.07 8.07 8.5 3
Adenosine receptor A1
CHEMBL226
 Ki 6.03 6.03 932.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.51 5.51 3090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 8.48 nM 8.07 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 8.472 nM 8.07 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 8.48 nM 8.07 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 21908194
Adenosine receptor A1 Ki = 932.0 nM 6.03 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 21908194
Adenosine receptor A2a Ki = 3090.0 nM 5.51 Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed ... 21908194

Literature References

PubMed DOI Target Context # Activities
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 2
21908194 10.1016/j.bmc.2011.08.026 Adenosine receptor A1 1
21908194 10.1016/j.bmc.2011.08.026 Adenosine receptor A2a 1
21908194 10.1016/j.bmc.2011.08.026 Adenosine receptor A2b 1
21908194 10.1016/j.bmc.2011.08.026 Adenosine receptor A3 1
21908194 10.1016/j.bmc.2011.08.026 Adenosine receptors; A1 & A3 1
21908194 10.1016/j.bmc.2011.08.026 Unchecked 1

Data from ChEMBL 36 via Core Engine