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Compound Detail

CHEMBL164867

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CCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164867
Phase Preclinical
Structure Type MOL
InChI Key JZZSDHBUYACBNN-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
2.64
ALogP
10
HBA
3
HBD
169.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N8O5S
MW 468.46
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.83

Activity Summary

Ki 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.4 7.4 39.8 5
Adenosine receptor A2a
CHEMBL251
 Ki 6.6 6.6 249.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 40.0 nM 7.4 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 40.0 nM 7.4 Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... 16821770
Adenosine receptor A3 Ki = 40.0 nM 7.4 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 39.81 nM 7.4 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 40.0 nM 7.4 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A2a Ki = 249.0 nM 6.6 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 251.19 nM 6.6 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 249.0 nM 6.6 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513

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
16821770 10.1021/jm051112+ Adenosine receptor A3 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine