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Compound Detail

CHEMBL17121

SCH-63390
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Nc1nc2c(cnn2CCCc2ccccc2)c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17121
Name SCH-63390
Phase Preclinical
Structure Type MOL
InChI Key XMXGGIWSFRIOKL-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.95
ALogP
8
HBA
1
HBD
100.1
PSA (Ų)
0.52
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 C19H17N7O
MW 359.39
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.92

Activity Summary

Ki 9 meas. best 8.92
IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.92 8.92 1.2 3
Adenosine receptor A2a
CHEMBL302
 Ki 8.62 8.62 2.4 2
Adenosine receptor A2a
CHEMBL251
 IC50 7.75 7.75 18.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.46 6.46 350.0 2
Adenosine receptor A1
CHEMBL318
 Ki 6.3 6.3 504.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 1.2 nM 8.92 Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor... 11754583
Adenosine receptor A2a Ki = 1.2 nM 8.92 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 1.2 nM 8.92 Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CH... 22204739
Adenosine receptor A2a Ki = 2.4 nM 8.62 Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal ... 8676354
Adenosine receptor A2a Ki = 2.4 nM 8.62 Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A recept... 9622554
Adenosine receptor A2a IC50 = 18.0 nM 7.75 Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets 9622554
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of specific [3H]DPCPX binding at human Adenosine A1 receptor expres... 11754583
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cel... 22204739
Adenosine receptor A1 Ki = 504.0 nM 6.3 Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homog... 8676354
Adenosine receptor A1 Ki = 504.0 nM 6.3 Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parent... 9622554

Literature References

PubMed DOI Target Context # Activities
8676354 10.1021/jm950746l Adenosine receptor A2a 2
9622554 10.1021/jm9708689 Adenosine receptor A2a 2
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A2b 1
8676354 10.1021/jm950746l Adenosine receptor A1 1
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A3 1
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A2a 1
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A1 1
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 1
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 1
11754583 10.1021/jm010924c Adenosine receptors; A2a & A3 1
11754583 10.1021/jm010924c Adenosine A2 receptor 1
11754583 10.1021/jm010924c Adenosine receptors; A1 & A2a 1
11754583 10.1021/jm010924c Adenosine receptor A3 1
11754583 10.1021/jm010924c Adenosine receptor A2b 1
11754583 10.1021/jm010924c Adenosine receptor A2a 1
11754583 10.1021/jm010924c Adenosine receptor A1 1
9622554 10.1021/jm9708689 Unchecked 1
9622554 10.1021/jm9708689 Adenosine receptors; A1 & A2a 1
9622554 10.1021/jm9708689 Adenosine receptor A3 1
9622554 10.1021/jm9708689 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine