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Compound Detail

CHEMBL351285

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Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL351285
Phase Preclinical
Structure Type MOL
InChI Key FNOVENHZHXUETK-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.22
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
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 -1.96

Activity Summary

Ki 10 meas. best 9.51
IC50 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.51 8.91 0.3 5
Adenosine receptor A3
CHEMBL256
 IC50 8.34 8.34 4.6 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.96 6.96 109.7 3
Adenosine receptor A2b
CHEMBL255
 Ki 6.52 6.52 302.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.14 6.14 731.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.31 nM 9.51 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 0.31 nM 9.51 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.309 nM 9.51 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.31 nM 9.51 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 IC50 = 4.6 nM 8.34 Inhibition of IB-MECA agonist-mediated cAMP production in CHO cell membranes exp... 11831890
Adenosine receptor A2a Ki = 110.0 nM 6.96 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 109.65 nM 6.96 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 110.0 nM 6.96 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2b Ki = 302.0 nM 6.52 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A3 Ki = 309.03 nM 6.51 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647
Adenosine receptor A1 Ki = 731.0 nM 6.14 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890

Literature References

PubMed DOI Target Context # Activities
11831890 10.1021/jm0109614 Adenosine receptor A3 2
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 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

Data from ChEMBL 36 via Core Engine