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Compound Detail

CHEMBL350830

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CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL350830
Phase Preclinical
Structure Type MOL
InChI Key BMCOYZDNAMZDPR-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

495.3
MW (Da)
4.94
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.34
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 C21H19BrN8O2
MW 495.34
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.88

Activity Summary

Ki 12 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.04 8.6114 0.9 7
Adenosine receptor A2a
CHEMBL251
 Ki 7.18 7.18 66.0 3
Adenosine receptor A2b
CHEMBL255
 Ki 6.92 6.92 121.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.91 nM 9.04 Displacement of [3H]MRE3008-F20 binding at human Adenosine A3 receptor expressed... 11831890
Adenosine receptor A3 Ki = 0.91 nM 9.04 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.91 nM 9.04 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.912 nM 9.04 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.91 nM 9.04 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 0.9099 nM 9.04 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A2a Ki = 66.0 nM 7.18 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 66.07 nM 7.18 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 66.0 nM 7.18 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2b Ki = 121.0 nM 6.92 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A1 Ki = 300.0 nM 6.52 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890
Adenosine receptor A3 Ki = 912.01 nM 6.04 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 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