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Compound Detail

CHEMBL163968

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CCCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL163968
Phase Preclinical
Structure Type MOL
InChI Key PKFRXUCKLQZSPD-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
3.72
ALogP
8
HBA
1
HBD
103.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N7O2
MW 415.46
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.74

Activity Summary

Ki 11 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.96 8.4567 1.1 6
Adenosine receptor A2b
CHEMBL255
 Ki 7.0 7.0 101.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.4 6.4 398.1 3
Adenosine receptor A1
CHEMBL226
 Ki 6.22 6.22 602.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.11 nM 8.96 Displacement of [3H]MRE3008-F20 binding at human Adenosine A3 receptor expressed... 11831890
Adenosine receptor A3 Ki = 1.11 nM 8.96 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 1.11 nM 8.96 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 1.11 nM 8.96 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 1.122 nM 8.95 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A2b Ki = 101.0 nM 7.0 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A2a Ki = 400.0 nM 6.4 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK... 11831890
Adenosine receptor A2a Ki = 398.11 nM 6.4 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 400.0 nM 6.4 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A1 Ki = 602.0 nM 6.22 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890
Adenosine receptor A3 Ki = 1122.02 nM 5.95 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647

Literature References

PubMed DOI Target Context # Activities
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 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
15634009 10.1021/jm049662f Adenosine receptor A3 1
21163647 10.1016/j.bmcl.2010.11.094 Adenosine receptor A3 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine