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Compound Detail

CHEMBL2322918

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Nc1nc(Cc2ccccc2)nc2cn(-c3ccccc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322918
Phase Preclinical
Structure Type MOL
InChI Key MLXRXENPLDYOCG-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.99
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N5
MW 301.35
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.39

Activity Summary

Ki 8 meas. best 6.96
IC50 4 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 6.96 6.96 110.0 4
Adenosine receptor A1
CHEMBL226
 Ki 6.82 6.82 150.0 4
Adenosine receptor A2b
CHEMBL255
 IC50 6.38 6.38 420.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 110.0 nM 6.96 Displacement of [3H]ZM241385 from human A2A adenosine receptor expressed in CHO ... 23427825
Adenosine receptor A2a Ki = 110.0 nM 6.96 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ... 25063944
Adenosine receptor A2a Ki = 110.0 nM 6.96 Displacement of [3H]ZM241385 at human A2A receptor expressed in CHO cell membran... 26638043
Adenosine receptor A2a Ki = 110.0 nM 6.96 Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO... 27161878
Adenosine receptor A1 Ki = 150.0 nM 6.82 Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cell... 23427825
Adenosine receptor A1 Ki = 150.0 nM 6.82 Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cel... 25063944
Adenosine receptor A1 Ki = 150.0 nM 6.82 Displacement of [3H]DPCPX at human A1 receptor expressed in CHO cell membrane af... 26638043
Adenosine receptor A1 Ki = 150.0 nM 6.82 Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cel... 27161878
Adenosine receptor A2b IC50 = 420.0 nM 6.38 Inhibition of human A2B adenosine receptor transfected in CHO cells assessed as ... 23427825
Adenosine receptor A2b IC50 = 420.0 nM 6.38 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 25063944
Adenosine receptor A2b IC50 = 420.0 nM 6.38 Antagonist activity at human A2B receptor expressed in CHO cells assessed as inh... 26638043
Adenosine receptor A2b IC50 = 420.0 nM 6.38 Antagonist activity at human adenosine A2B receptor expressed in CHO cell membra... 27161878

Literature References

PubMed DOI Target Context # Activities
23427825 10.1021/jm400068e Adenosine receptor A2b 1
23427825 10.1021/jm400068e Adenosine receptor A3 1
23427825 10.1021/jm400068e Adenosine receptor A2a 1
23427825 10.1021/jm400068e Adenosine receptor A1 1
25063944 10.1016/j.ejmech.2014.07.060 Adenosine receptor A1 1
25063944 10.1016/j.ejmech.2014.07.060 Adenosine receptor A2a 1
25063944 10.1016/j.ejmech.2014.07.060 Adenosine receptor A3 1
25063944 10.1016/j.ejmech.2014.07.060 Adenosine receptor A2b 1
26638043 10.1016/j.ejmech.2015.11.015 Adenosine receptor A2a 1
26638043 10.1016/j.ejmech.2015.11.015 Adenosine receptor A1 1
26638043 10.1016/j.ejmech.2015.11.015 Adenosine receptor A3 1
26638043 10.1016/j.ejmech.2015.11.015 Adenosine receptor A2b 1
27161878 10.1016/j.bmc.2016.04.048 Adenosine receptor A2a 1
27161878 10.1016/j.bmc.2016.04.048 Adenosine receptor A1 1
27161878 10.1016/j.bmc.2016.04.048 Adenosine receptor A3 1
27161878 10.1016/j.bmc.2016.04.048 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine