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Compound Detail

CHEMBL201750

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COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201750
Phase Preclinical
Structure Type MOL
InChI Key FDOSHTFSNUWZRF-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

513.4
MW (Da)
3.02
ALogP
7
HBA
2
HBD
107.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21BrN4O5
MW 513.35
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.09

Activity Summary

Ki 5 meas. best 8.46
Kd 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.46 8.46 3.5 2
Adenosine receptor A2b
CHEMBL255
 Kd 8.3 8.28 5.0 2
Adenosine receptor A1
CHEMBL226
 Ki 7.49 7.49 32.4 1
Adenosine receptor A2a
CHEMBL302
 Kd 6.03 6.03 933.2 1
Adenosine receptor A2a
CHEMBL251
 Kd 5.9 5.9 1258.9 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.31 5.31 4897.8 1
Adenosine receptor A3
CHEMBL256
 Ki 4.97 4.97 10715.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 3.467 nM 8.46 Binding affinity to recombinant human adenosine A2B receptor 16392813
Adenosine receptor A2b Ki = 3.467 nM 8.46 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... 18226909
Adenosine receptor A2b Kd = 5.012 nM 8.3 Antagonist potency at cloned recombinant human adenosine A2B receptor transfecte... 16392813
Adenosine receptor A2b Kd = 5.495 nM 8.26 Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic ... 16392813
Adenosine receptor A1 Ki = 32.36 nM 7.49 Binding affinity to recombinant human adenosine A1 receptor 16392813
Adenosine receptor A2a Kd = 933.25 nM 6.03 Antagonist potency against adenosine A2A receptor of Sprague-Dawley rat aortic s... 16392813
Adenosine receptor A2a Kd = 1258.93 nM 5.9 Antagonist potency at cloned recombinant human adenosine A2A receptor transfecte... 16392813
Adenosine receptor A2a Ki = 4897.79 nM 5.31 Binding affinity to recombinant human adenosine A2A receptor 16392813
Adenosine receptor A3 Ki = 10715.19 nM 4.97 Binding affinity to recombinant human adenosine A3 receptor 16392813

Literature References

PubMed DOI Target Context # Activities
16392813 10.1021/jm0506221 Adenosine receptor A2b 5
16392813 10.1021/jm0506221 Adenosine receptor A2a 4
18226909 10.1016/j.bmc.2008.01.002 Unchecked 3
16392813 10.1021/jm0506221 Adenosine receptors; A2b & A3 1
16392813 10.1021/jm0506221 Adenosine A2 receptor 1
16392813 10.1021/jm0506221 Adenosine receptor A1 1
16392813 10.1021/jm0506221 Adenosine receptor A3 1
16392813 10.1021/jm0506221 Adenosine receptors; A1 & A2b 1
18226909 10.1016/j.bmc.2008.01.002 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine