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Compound Detail

CHEMBL349464

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CCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349464
Phase Preclinical
Structure Type MOL
InChI Key SVDLLGYVNRRWDR-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.33
ALogP
8
HBA
1
HBD
103.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N7O2
MW 401.43
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.78

Activity Summary

Ki 12 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.0 8.5714 1.0 7
Adenosine receptor A2b
CHEMBL255
 Ki 6.84 6.84 143.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.51 6.51 306.0 3
Adenosine receptor A1
CHEMBL226
 Ki 6.46 6.46 351.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.01 nM 9.0 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 1.01 nM 9.0 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 1.0 nM 9.0 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 1.01 nM 9.0 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 1.01 nM 9.0 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 1.009 nM 9.0 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A2b Ki = 143.0 nM 6.84 Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK293... 11831890
Adenosine receptor A2a Ki = 306.0 nM 6.51 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 309.03 nM 6.51 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 306.0 nM 6.51 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A1 Ki = 351.0 nM 6.46 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890
Adenosine receptor A3 Ki = 1000.0 nM 6.0 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647

Literature References

PubMed DOI Target Context # Activities
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
11831890 10.1021/jm0109614 Adenosine receptor A1 1
11831890 10.1021/jm0109614 Adenosine receptor A2a 1
11831890 10.1021/jm0109614 Adenosine receptor A2b 1
11831890 10.1021/jm0109614 Adenosine receptor A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A1 & A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A2a & A3 1
11831890 10.1021/jm0109614 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
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine