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Compound Detail

CHEMBL324512

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Cn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324512
Phase Preclinical
Structure Type MOL
InChI Key BXKRONFNAOPLMU-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
2.16
ALogP
10
HBA
3
HBD
169.5
PSA (Ų)
0.34
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 C18H14N8O5S
MW 454.43
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.81

Activity Summary

Ki 9 meas. best 7.6
IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.6 7.6 25.0 5
Adenosine receptor A3
CHEMBL256
 IC50 6.72 6.72 190.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.23 6.23 588.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 25.0 nM 7.6 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 25.0 nM 7.6 Displacement of [3H]-MRE 3008-F20 from Human Adenosine A3 receptor expressed in ... 12166930
Adenosine receptor A3 Ki = 25.0 nM 7.6 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 25.12 nM 7.6 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 25.0 nM 7.6 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 IC50 = 190.0 nM 6.72 Inhibition of IB-MECA agonist-mediated cAMP production in CHO cell membranes exp... 11831890
Adenosine receptor A2a Ki = 594.0 nM 6.23 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 594.0 nM 6.23 Displacement of [3H]-ZM 241385 from Human Adenosine A2a receptor expressed in HE... 12166930
Adenosine receptor A2a Ki = 588.84 nM 6.23 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 594.0 nM 6.23 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 A3 2
11831890 10.1021/jm0109614 Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
12166930 10.1021/jm020974x Adenosine receptor A2a 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1
12166930 10.1021/jm020974x Adenosine receptors; A2b & A3 1
12166930 10.1021/jm020974x Adenosine receptors; A2a & A3 1
12166930 10.1021/jm020974x Adenosine receptors; A1 & A3 1
12166930 10.1021/jm020974x Adenosine receptor A3 1
12166930 10.1021/jm020974x Adenosine receptor A2b 1
11831890 10.1021/jm0109614 Adenosine receptor A1 1
12166930 10.1021/jm020974x Adenosine receptor A1 1
11831890 10.1021/jm0109614 Adenosine receptors; A2b & A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A2a & A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A1 & A3 1
11831890 10.1021/jm0109614 Adenosine receptor A2b 1
11831890 10.1021/jm0109614 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine