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Compound Detail

CHEMBL16488

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O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16488
Phase Preclinical
Structure Type MOL
InChI Key HTBRQSCIUVUCRL-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.29
ALogP
6
HBA
1
HBD
81.3
PSA (Ų)
0.52
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 C22H15N5O2
MW 381.40
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.37

Activity Summary

Ki 11 meas. best 8.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.83 8.83 1.5 4
Adenosine receptor A1
CHEMBL226
 Ki 7.06 7.06 87.8 2
Adenosine receptor A2a
CHEMBL251
 Ki 7.05 7.05 88.2 2
Adenosine receptor A1
CHEMBL4975
 Ki 7.05 7.05 89.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.47 nM 8.83 Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells i... 10737748
Adenosine receptor A3 Ki = 1.47 nM 8.83 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 16789747
Adenosine receptor A3 Ki = 1.47 nM 8.83 Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ... 18468446
Adenosine receptor A3 Ki = 1.47 nM 8.83 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A1 Ki = 87.8 nM 7.06 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16789747
Adenosine receptor A1 Ki = 87.8 nM 7.06 Displacement of [125I]DPCPX from human cloned adenosine A1 receptor expressed in... 18468446
Adenosine receptor A1 Ki = 89.6 nM 7.05 Binding affinity towards adenosine A1 receptor of bovine brain membrane in prese... 10737748
Adenosine receptor A1 Ki = 89.6 nM 7.05 Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes 16789747
Adenosine receptor A2a Ki = 88.2 nM 7.05 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 16789747
Adenosine receptor A1 Ki = 89.6 nM 7.05 Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane 18468446
Adenosine receptor A2a Ki = 88.2 nM 7.05 Displacement of [125I]NECA from human cloned adenosine A2A receptor expressed in... 18468446

Literature References

PubMed DOI Target Context # Activities
16789747 10.1021/jm060373w Adenosine receptor A2a 2
16789747 10.1021/jm060373w Adenosine receptor A1 2
18468446 10.1016/j.bmc.2008.04.039 Adenosine receptor A1 2
10737748 10.1021/jm991096e Adenosine receptor A1 1
10737748 10.1021/jm991096e Adenosine receptor A2a 1
10737748 10.1021/jm991096e Adenosine receptor A3 1
16789747 10.1021/jm060373w Adenosine receptor A3 1
18468446 10.1016/j.bmc.2008.04.039 Unchecked 1
18468446 10.1016/j.bmc.2008.04.039 Adenosine receptor A2a 1
18468446 10.1016/j.bmc.2008.04.039 Adenosine receptor A3 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine