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Compound Detail

CHEMBL324735

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Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324735
Phase Preclinical
Structure Type MOL
InChI Key OPNAVJJOJBREBM-UHFFFAOYSA-N
4
Targets
34
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.92
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.50
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 C18H14N8O2
MW 374.36
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.92

Activity Summary

Ki 32 meas. best 9.8
IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.8 9.55 0.2 12
Adenosine receptor A3
CHEMBL256
 IC50 8.7 8.69 2.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 6.65 6.65 222.0 6
Adenosine receptor A2a
CHEMBL251
 Ki 6.42 6.42 380.2 8
Adenosine receptor A1
CHEMBL226
 Ki 6.23 6.23 594.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.16 nM 9.8 Displacement of [3H]MRE3008-F20 from human A3 receptor expressed in CHO cells by... 26717203
Adenosine receptor A3 Ki = 0.16 nM 9.8 Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cell... 13678407
Adenosine receptor A3 Ki = 0.16 nM 9.8 Displacement of [3H]MRE3008-F20 from human Adenosine A3 receptor expressed in HE... 11831890
Adenosine receptor A3 Ki = 0.16 nM 9.8 Displacement of [3H]-MRE 3008-F20 from Human Adenosine A3 receptor expressed in ... 12166930
Adenosine receptor A3 Ki = 0.16 nM 9.8 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.16 nM 9.8 Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... 16821770
Adenosine receptor A3 Ki = 0.1585 nM 9.8 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.16 nM 9.8 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.16 nM 9.8 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 0.16 nM 9.8 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 24972108
Adenosine receptor A3 Ki = 0.16 nM 9.8 Displacement of [3H]-MRE3008F20 from human recombinant adenosine A3 receptor exp... 26046697
Adenosine receptor A3 IC50 = 2.0 nM 8.7 Inhibition of IB-MECA agonist-mediated cAMP production in membranes of CHO cells... 11831890
Adenosine receptor A3 IC50 = 2.1 nM 8.68 Inhibitory activity against Human Adenosine A3 receptor expressed in CHO cells 12166930
Adenosine receptor A3 Ki = 158.49 nM 6.8 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647
Adenosine receptor A2b Ki = 222.0 nM 6.65 Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells by s... 26717203
Adenosine receptor A2b Ki = 222.0 nM 6.65 Displacement of [3H]-DPCPX from human recombinant adenosine A2B receptor express... 26046697
Adenosine receptor A2b Ki = 222.0 nM 6.65 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 24972108
Adenosine receptor A2b Ki = 222.0 nM 6.65 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A2b Ki = 222.0 nM 6.65 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... 13678407
Adenosine receptor A2b Ki = 222.0 nM 6.65 Displacement of [3H]DPCPX from Human Adenosine A2B receptor expressed in HEK293 ... 12166930

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
12166930 10.1021/jm020974x Adenosine receptor A3 2
11831890 10.1021/jm0109614 Adenosine receptors; A2a & A3 1
13678407 10.1021/jm030852k Adenosine receptor A2a 1
13678407 10.1021/jm030852k Adenosine receptor A2b 1
12166930 10.1021/jm020974x Adenosine receptors; A1 & A3 1
13678407 10.1021/jm030852k Adenosine receptor A3 1
12166930 10.1021/jm020974x Adenosine receptor A2b 1
26717203 10.1016/j.ejmech.2015.12.019 Adenosine receptor A2b 1
12166930 10.1021/jm020974x Adenosine receptor A1 1
11831890 10.1021/jm0109614 Adenosine receptors; A2b & A3 1
13678407 10.1021/jm030852k Adenosine receptors; A1 & A2b 1
11831890 10.1021/jm0109614 Adenosine receptors; A1 & A3 1
13678407 10.1021/jm030852k Adenosine receptor A1 1
11831890 10.1021/jm0109614 Adenosine receptor A2b 1
11831890 10.1021/jm0109614 Adenosine receptor A2a 1
11831890 10.1021/jm0109614 Adenosine receptor A1 1
13678407 10.1021/jm030852k Adenosine receptors; A2b & A3 1

Data from ChEMBL 36 via Core Engine