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Compound Detail

CHEMBL357663

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COc1ccc(NC(=O)Nc2nc3nn(C(C)(C)C)cc3c3nc(-c4ccco4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357663
Phase Preclinical
Structure Type MOL
InChI Key KFCJVCKIWKNMNB-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.14
ALogP
9
HBA
2
HBD
124.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N8O3
MW 446.47
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.68

Activity Summary

Ki 11 meas. best 9.1
IC50 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.1 8.6 0.8 6
Adenosine receptor A3
CHEMBL256
 IC50 8.17 8.17 6.8 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.26 6.26 545.0 3
Adenosine receptor A1
CHEMBL226
 Ki 6.1 6.1 796.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.77 5.77 1715.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.8 nM 9.1 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 0.8 nM 9.1 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.7943 nM 9.1 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.8 nM 9.1 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.7998 nM 9.1 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 IC50 = 6.8 nM 8.17 Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 recep... 11123985
Adenosine receptor A2a Ki = 545.0 nM 6.26 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 549.54 nM 6.26 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 545.0 nM 6.26 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A1 Ki = 796.0 nM 6.1 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A3 Ki = 794.33 nM 6.1 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647
Adenosine receptor A2b Ki = 1715.0 nM 5.77 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985

Literature References

PubMed DOI Target Context # Activities
11123985 10.1021/jm001047y Adenosine receptor A3 3
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
11123985 10.1021/jm001047y Adenosine receptor A1 1
11123985 10.1021/jm001047y Adenosine receptor A2a 1
11123985 10.1021/jm001047y Adenosine receptor A2b 1
11123985 10.1021/jm001047y Adenosine receptors; A1 & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2a & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2b & A3 1
15634009 10.1021/jm049662f Adenosine receptor A3 1
21163647 10.1016/j.bmcl.2010.11.094 Adenosine receptor A3 1
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine