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Compound Detail

CHEMBL360646

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

Basic Information

ChEMBL ID CHEMBL360646
Phase Preclinical
Structure Type MOL
InChI Key OURJBCKOCLXZST-NIQZGXKPSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

517.0
MW (Da)
0.08
ALogP
14
HBA
5
HBD
195.2
PSA (Ų)
0.21
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 C21H25ClN10O4
MW 516.95
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.31

Activity Summary

EC50 4 meas. best 7.01
Ki 4 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 EC50 7.01 7.01 97.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.57 6.57 270.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.54 6.54 288.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.17 6.17 670.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.57 5.57 2715.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 5.33 5.33 4700.0 1
Cavia porcellus
CHEMBL369
 EC50 4.77 4.595 17000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a EC50 = 97.0 nM 7.01 Potency against cAMP formation in CHO cells expressing recombinant human A2A rec... 15267242
Adenosine receptor A2a Ki = 270.0 nM 6.57 Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in... 15267242
Adenosine receptor A3 Ki = 288.0 nM 6.54 Inhibition of [3H]NECA binding to human adenosine A3 receptor expressed in HeLa ... 15267242
Adenosine receptor A1 Ki = 670.0 nM 6.17 Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO ... 15267242
Adenosine receptor A2b Ki = 2715.0 nM 5.57 Inhibition of [3H]DPCPX binding to human adenosine A2B receptor expressed in HEK... 15267242
Adenosine receptor A2b EC50 = 4700.0 nM 5.33 Potency against cAMP formation in CHO cells expressing recombinant human A2B rec... 15267242
Cavia porcellus EC50 = 17000.0 nM 4.77 Concentration-Relaxation Studies was exerted on Guinea Pig Tracheal Rings Precon... 15267242
Cavia porcellus EC50 = 38000.0 nM 4.42 Concentration-Relaxation Studies was exerted on Guinea Pig Tracheal Rings Precon... 15267242

Literature References

PubMed DOI Target Context # Activities
15267242 10.1021/jm031143+ Cavia porcellus 12
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