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Compound Detail

CHEMBL352796

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CCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL352796
Phase Preclinical
Structure Type MOL
InChI Key ZFWFVVFEJZLCTO-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.40
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.49
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 C19H16N8O2
MW 388.39
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.93

Activity Summary

Ki 12 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.74 9.3114 0.2 7
Adenosine receptor A2a
CHEMBL251
 Ki 7.4 7.4 39.8 3
Adenosine receptor A2b
CHEMBL255
 Ki 7.06 7.06 88.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.49 6.49 326.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.18 nM 9.74 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 0.18 nM 9.74 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.18 nM 9.74 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.182 nM 9.74 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.18 nM 9.74 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 0.1799 nM 9.74 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A2a Ki = 40.0 nM 7.4 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 39.81 nM 7.4 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 40.0 nM 7.4 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2b Ki = 88.0 nM 7.06 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A3 Ki = 181.97 nM 6.74 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647
Adenosine receptor A1 Ki = 326.0 nM 6.49 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890

Literature References

PubMed DOI Target Context # Activities
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 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