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Compound Detail

CHEMBL2094083

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2094083
Phase Preclinical
Structure Type MOL
InChI Key WOAZCBPWCCREDO-GWHCSZKWSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
-0.75
ALogP
10
HBA
5
HBD
168.6
PSA (Ų)
0.33
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 C21H22N6O5
MW 438.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.40

Activity Summary

Ki 5 meas. best 9.38
EC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.38 9.38 0.4 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 9.05 9.05 0.9 1
Adenosine receptor A1
CHEMBL318
 Ki 8.6 8.6 2.5 1
Adenosine receptor A1
CHEMBL226
 Ki 8.57 8.57 2.7 1
Adenosine receptor A2a
CHEMBL251
 Ki 8.51 8.51 3.1 1
Adenosine receptor A1
CHEMBL318
 EC50 6.96 6.96 110.0 1
Adenosine A2 receptor
CHEMBL2094117
 EC50 6.91 6.91 123.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.42 nM 9.38 Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... 12109910
Adenosine A2 receptor Ki = 0.9 nM 9.05 Affinity for the adenosine A2 receptor was evaluated in a competition assay in r... 8201607
Adenosine receptor A1 Ki = 2.5 nM 8.6 Affinity for adenosine A1 receptor assayed in a competition assay in rat brain u... 8201607
Adenosine receptor A1 Ki = 2.7 nM 8.57 Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... 12109910
Adenosine receptor A2a Ki = 3.1 nM 8.51 Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... 12109910
Adenosine receptor A1 EC50 = 110.0 nM 6.96 Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneo... 8201607
Adenosine A2 receptor EC50 = 123.0 nM 6.91 Negative chronotropic activity via A2 Adenosine receptor was tested monitoring v... 8201607
Adenosine receptor A2b EC50 = 1100.0 nM 5.96 Receptor-stimulated activity in CHO cells stably transfected with Human recombin... 12109910

Literature References

PubMed DOI Target Context # Activities
8201607 10.1021/jm00037a024 Adenosine receptor A1 2
8201607 10.1021/jm00037a024 Adenosine A2 receptor 2
12109910 10.1021/jm0109762 Adenosine receptor A1 1
12109910 10.1021/jm0109762 Adenosine receptor A2a 1
12109910 10.1021/jm0109762 Adenosine receptor A3 1
12109910 10.1021/jm0109762 Adenosine receptor A2b 1
12109910 10.1021/jm0109762 Adenosine receptors; A1 & A3 1
12109910 10.1021/jm0109762 Adenosine receptors; A2a & A3 1
8201607 10.1021/jm00037a024 Adenosine receptor A2a 1
8201607 10.1021/jm00037a024 Adenosine receptors; A1 & A2 1
8201607 10.1021/jm00037a024 ADMET 1

Data from ChEMBL 36 via Core Engine