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Compound Detail

CHEMBL67026

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Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67026
Phase Preclinical
Structure Type MOL
InChI Key AXDUXMMFIPBLRQ-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.65
ALogP
9
HBA
2
HBD
120.3
PSA (Ų)
0.48
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 C19H17N7O2
MW 375.39
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.63

Activity Summary

Ki 8 meas. best 9.03
IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 9.03 9.03 0.9 1
Adenosine receptor A2a
CHEMBL251
 Ki 8.82 8.07 1.5 4
Adenosine receptor A2a
CHEMBL251
 IC50 8.0 8.0 10.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.6 5.975 253.0 2
Adenosine receptor A1
CHEMBL318
 Ki 6.13 6.13 741.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 0.94 nM 9.03 Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A recept... 9622554
Adenosine receptor A2a Ki = 1.5 nM 8.82 Displacement of [3H]-SCH- 58261 from human Adenosine A2A receptor expressed in C... 9622554
Adenosine receptor A2a Ki = 1.5 nM 8.82 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a IC50 = 10.0 nM 8.0 Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets 9622554
Adenosine receptor A2a Ki = 48.3 nM 7.32 Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... 20801028
Adenosine receptor A2a Ki = 48.0 nM 7.32 Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... 21185184
Adenosine receptor A1 Ki = 253.0 nM 6.6 Displacement of [3H]CHA from human Adenosine A1 receptor expressed in CHO cells 9622554
Adenosine receptor A1 Ki = 741.0 nM 6.13 Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parent... 9622554
Adenosine receptor A1 Ki = 4440.0 nM 5.35 Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed... 21185184

Literature References

PubMed DOI Target Context # Activities
9622554 10.1021/jm9708689 Adenosine receptor A2a 3
9622554 10.1021/jm9708689 Adenosine receptor A1 2
9622554 10.1021/jm9708689 Adenosine receptor A3 2
9622554 10.1021/jm9708689 Adenosine receptors; A1 & A2a 2
9622554 10.1021/jm9708689 Unchecked 1
9622554 10.1021/jm9708689 Adenosine receptors; A2a & A3 1
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 1
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 1
20801028 10.1016/j.bmcl.2010.08.021 Adenosine receptor A1 1
20801028 10.1016/j.bmcl.2010.08.021 Adenosine receptor A2a 1
20801028 10.1016/j.bmcl.2010.08.021 Adenosine receptor A3 1
21185184 10.1016/j.bmcl.2010.11.082 Adenosine receptor A1 1
21185184 10.1016/j.bmcl.2010.11.082 Adenosine receptor A2a 1
21185184 10.1016/j.bmcl.2010.11.082 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine