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Compound Detail

CHEMBL329791

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

Basic Information

ChEMBL ID CHEMBL329791
Phase Preclinical
Structure Type MOL
InChI Key DSYBQTPGBPZMKO-UHFFFAOYSA-N
4
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
2.92
ALogP
9
HBA
2
HBD
124.4
PSA (Ų)
0.47
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 C19H16N8O3
MW 404.39
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.82

Activity Summary

Ki 20 meas. best 9.7
IC50 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.7 9.3667 0.2 9
Adenosine receptor A3
CHEMBL256
 IC50 8.57 8.57 2.7 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.58 6.58 261.0 3
Adenosine receptor A1
CHEMBL226
 Ki 5.96 5.96 1097.0 3
Adenosine receptor A2a
CHEMBL251
 Ki 5.86 5.86 1380.4 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.2 nM 9.7 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 0.2 nM 9.7 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 0.2 nM 9.7 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in CH... 11495585
Adenosine receptor A3 Ki = 0.2 nM 9.7 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.2 nM 9.7 Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... 16821770
Adenosine receptor A3 Ki = 0.1995 nM 9.7 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.2 nM 9.7 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.2 nM 9.7 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 IC50 = 2.7 nM 8.57 Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 recep... 11123985
Adenosine receptor A3 Ki = 199.53 nM 6.7 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647
Adenosine receptor A2b Ki = 261.0 nM 6.58 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A2b Ki = 261.0 nM 6.58 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11495585
Adenosine receptor A2b Ki = 261.0 nM 6.58 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A1 Ki = 1097.0 nM 5.96 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890
Adenosine receptor A1 Ki = 1097.0 nM 5.96 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A1 Ki = 1097.0 nM 5.96 Displacement of [3H]DPCPX from human Adenosine A1 receptor in CHO cells 11495585
Adenosine receptor A2a Ki = 1390.0 nM 5.86 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 1390.0 nM 5.86 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 1390.0 nM 5.86 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO... 11495585
Adenosine receptor A2a Ki = 1380.38 nM 5.86 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513

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 receptors; A2a & A3 1
11831890 10.1021/jm0109614 Adenosine receptor A1 1
11831890 10.1021/jm0109614 Adenosine receptor A2a 1
11495585 10.1021/jm010818a Adenosine receptors; A1 & A3 1
11495585 10.1021/jm010818a Adenosine receptor A3 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1
11495585 10.1021/jm010818a Adenosine receptor A2a 1
11495585 10.1021/jm010818a Adenosine receptor A1 1
11123985 10.1021/jm001047y Adenosine receptors; A2b & A3 1
11831890 10.1021/jm0109614 Adenosine receptor A3 1
11123985 10.1021/jm001047y Adenosine receptors; A1 & A3 1
11831890 10.1021/jm0109614 Adenosine receptor A2b 1
11123985 10.1021/jm001047y Adenosine receptor A2b 1
11123985 10.1021/jm001047y Adenosine receptor A2a 1
11123985 10.1021/jm001047y Adenosine receptor A1 1
11831890 10.1021/jm0109614 Adenosine receptors; A2b & A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A2a & A3 1

Data from ChEMBL 36 via Core Engine