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Compound Detail

CHEMBL341376

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Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341376
Phase Preclinical
Structure Type MOL
InChI Key UYEQIRAILMVJGC-UHFFFAOYSA-N
4
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.45
ALogP
8
HBA
1
HBD
103.1
PSA (Ų)
0.52
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 C19H15N7O2
MW 373.38
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

Ki 17 meas. best 9.09
IC50 1 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.09 8.7567 0.8 9
Adenosine receptor A3
CHEMBL256
 IC50 8.19 8.19 6.4 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.78 6.78 165.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.37 6.37 423.0 4
Adenosine receptor A1
CHEMBL226
 Ki 6.15 6.15 702.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.81 nM 9.09 Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cell... 13678407
Adenosine receptor A3 Ki = 0.81 nM 9.09 Displacement of [3]-MRE-3008F20 from human Adenosine A3 receptor expressed in CH... 11831890
Adenosine receptor A3 Ki = 0.81 nM 9.09 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.8128 nM 9.09 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.81 nM 9.09 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.81 nM 9.09 Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CH... 20307065
Adenosine receptor A3 Ki = 0.81 nM 9.09 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 0.8091 nM 9.09 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 IC50 = 6.4 nM 8.19 Inhibition of IB-MECA agonist-mediated cAMP production in membranes of CHO cells... 11831890
Adenosine receptor A2b Ki = 165.0 nM 6.78 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... 13678407
Adenosine receptor A2b Ki = 165.0 nM 6.78 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 11831890
Adenosine receptor A2a Ki = 423.0 nM 6.37 Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HE... 13678407
Adenosine receptor A2a Ki = 423.0 nM 6.37 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO... 11831890
Adenosine receptor A2a Ki = 426.58 nM 6.37 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 423.0 nM 6.37 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A1 Ki = 702.0 nM 6.15 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 13678407
Adenosine receptor A1 Ki = 702.0 nM 6.15 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890
Adenosine receptor A3 Ki = 812.83 nM 6.09 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 A2a 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
11831890 10.1021/jm0109614 Adenosine receptor A3 2
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1
13678407 10.1021/jm030852k Adenosine receptor A1 1
20307065 10.1021/jm100049f Unchecked 1
20307065 10.1021/jm100049f Adenosine receptors; A1 & A3 1
20307065 10.1021/jm100049f Adenosine receptor A3 1
15634009 10.1021/jm049662f Adenosine receptor A3 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
11831890 10.1021/jm0109614 Adenosine receptor A1 1
13678407 10.1021/jm030852k Adenosine receptors; A2b & A3 1
13678407 10.1021/jm030852k Adenosine A2 receptor 1
13678407 10.1021/jm030852k Adenosine receptors; A1 & A2b 1
13678407 10.1021/jm030852k Adenosine receptor A3 1
13678407 10.1021/jm030852k Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine