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Compound Detail

CHEMBL361925

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CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361925
Phase Preclinical
Structure Type MOL
InChI Key SSGCBXCKJQWPJL-NIQZGXKPSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

561.4
MW (Da)
0.18
ALogP
14
HBA
5
HBD
195.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25BrN10O4
MW 561.40
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.23

Activity Summary

EC50 4 meas. best 8.8
Ki 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 EC50 8.8 8.8 1.6 1
Adenosine receptor A2a
CHEMBL251
 Ki 8.3 8.3 5.0 1
Adenosine receptor A2a
CHEMBL302
 EC50 8.17 8.17 6.7 1
Adenosine receptor A3
CHEMBL256
 Ki 7.08 7.08 83.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.51 6.51 310.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 6.25 6.07 560.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 5.65 5.65 2261.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a EC50 = 1.6 nM 8.8 Potency against cAMP formation in CHO cells expressing recombinant human A2A rec... 15267242
Adenosine receptor A2a Ki = 5.0 nM 8.3 Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in... 15267242
Adenosine receptor A2a EC50 = 6.7 nM 8.17 Efficacy against phenylephrine precontracted tissue relaxation in rat aorta 15267242
Adenosine receptor A3 Ki = 83.0 nM 7.08 Inhibition of [3H]NECA binding to human adenosine A3 receptor expressed in HeLa ... 15267242
Adenosine receptor A1 Ki = 310.0 nM 6.51 Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO ... 15267242
Adenosine receptor A2b EC50 = 560.0 nM 6.25 Potency against cAMP formation in CHO cells expressing recombinant human A2B rec... 15267242
Adenosine receptor A2b EC50 = 1300.0 nM 5.89 Relative efficacy against phenylephrine precontracted tissue relaxation in Guine... 15267242
Adenosine receptor A2b Ki = 2261.0 nM 5.65 Inhibition of [3H]DPCPX binding to human adenosine A2B receptor expressed in HEK... 15267242

Literature References

PubMed DOI Target Context # Activities
15267242 10.1021/jm031143+ Adenosine receptor A2a 6
15267242 10.1021/jm031143+ Adenosine receptor A2b 4
15267242 10.1021/jm031143+ Adenosine receptor A1 1
15267242 10.1021/jm031143+ Adenosine receptor A3 1
15267242 10.1021/jm031143+ Adenosine receptors; A1 & A2a 1
15267242 10.1021/jm031143+ Adenosine A2 receptor 1
15267242 10.1021/jm031143+ Adenosine receptors; A2a & A3 1

Data from ChEMBL 36 via Core Engine