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Compound Detail

CHEMBL335950

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O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335950
Phase Preclinical
Structure Type MOL
InChI Key OOTVLKSCGYKBDY-UHFFFAOYSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

527.6
MW (Da)
5.70
ALogP
8
HBA
1
HBD
103.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H25N7O2
MW 527.59
Aromatic Rings 7
Heavy Atoms 40
NP-Likeness -1.48

Activity Summary

Ki 15 meas. best 7.7
IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 7.7 7.7 20.0 3
Adenosine receptor A2b
CHEMBL255
 IC50 6.96 6.96 110.0 1
Adenosine receptor A3
CHEMBL1287626
 Ki 6.52 6.52 300.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.52 6.38 302.0 3
Adenosine receptor A3
CHEMBL256
 Ki 6.52 6.49 300.0 4
Adenosine receptor A1
CHEMBL226
 Ki 6.15 6.0233 710.0 3
Unchecked
CHEMBL612545
 Ki 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 20.0 nM 7.7 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... 13678407
Adenosine receptor A2b Ki = 20.0 nM 7.7 Binding affinity to human adenosine A2b receptor 20937560
Adenosine receptor A2b Ki = 20.0 nM 7.7 Displacement of [3H] DPCPX from human recombinant Adenosine A2B receptor express... 26824742
Adenosine receptor A2b IC50 = 110.0 nM 6.96 Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expre... 13678407
Adenosine receptor A3 Ki = 300.0 nM 6.52 Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cell... 13678407
Adenosine receptor A2a Ki = 302.0 nM 6.52 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 305.0 nM 6.52 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A3 Ki = 300.0 nM 6.52 Binding affinity to bovine adenosine A3 receptor 20937560
Adenosine receptor A3 Ki = 300.0 nM 6.52 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 343.0 nM 6.46 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 346.74 nM 6.46 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A1 Ki = 710.0 nM 6.15 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 19501513
Adenosine receptor A2a Ki = 800.0 nM 6.1 Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HE... 13678407
Unchecked Ki = 800.0 nM 6.1 Binding affinity to human adenosine A2 receptor 20937560
Adenosine receptor A1 Ki = 1100.0 nM 5.96 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 13678407
Adenosine receptor A1 Ki = 1100.0 nM 5.96 Binding affinity to human adenosine A1 receptor 20937560

Literature References

PubMed DOI Target Context # Activities
13678407 10.1021/jm030852k Adenosine receptor A2b 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
26824742 10.1021/acs.jmedchem.5b01586 Adenosine receptor A2b 1
13678407 10.1021/jm030852k Adenosine receptor A1 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A1 1
20937560 10.1016/j.bmc.2010.09.043 Unchecked 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A2b 1
20937560 10.1016/j.bmc.2010.09.043 Adenosine receptor A3 1
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2b 1
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A1 1
13678407 10.1021/jm030852k Adenosine receptors; A2b & A3 1
13678407 10.1021/jm030852k Adenosine A2 receptor 1
13678407 10.1021/jm030852k Adenosine receptors; A1 & A2b 1
13678407 10.1021/jm030852k Adenosine receptor A3 1
13678407 10.1021/jm030852k Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine