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Compound Detail

CHEMBL2096798

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

Basic Information

ChEMBL ID CHEMBL2096798
Phase Preclinical
Structure Type MOL
InChI Key WOKSHSWUKATBJD-NPZWOMMPSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
0.46
ALogP
14
HBA
4
HBD
184.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N10O4
MW 496.53
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.34

Activity Summary

EC50 8 meas. best 8.66
Ki 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 9.0 8.64 1.0 2
Adenosine receptor A2a
CHEMBL251
 EC50 8.66 8.59 2.2 2
Adenosine receptor A2a
CHEMBL302
 EC50 8.4 8.4 4.0 1
Adenosine receptor A3
CHEMBL256
 Ki 7.0 6.98 100.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.47 6.46 340.0 2
Adenosine receptor A2b
CHEMBL255
 EC50 5.7 5.61 2000.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 5.56 5.56 2780.0 1
Cavia porcellus
CHEMBL369
 EC50 4.82 4.68 15000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 1.0 nM 9.0 Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in... 15267242
Adenosine receptor A2a EC50 = 2.2 nM 8.66 Agonist activity at human recombinant adenosine A2A receptor expressed in CHO ce... -
Adenosine receptor A2a EC50 = 3.0 nM 8.52 Potency against cAMP formation in CHO cells expressing recombinant human A2A rec... 15267242
Adenosine receptor A2a EC50 = 4.0 nM 8.4 Efficacy against phenylephrine precontracted tissue relaxation in rat aorta 15267242
Adenosine receptor A2a Ki = 5.3 nM 8.28 Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in hum... -
Adenosine receptor A3 Ki = 100.0 nM 7.0 Inhibition of [3H]NECA binding to human adenosine A3 receptor expressed in HeLa ... 15267242
Adenosine receptor A3 Ki = 111.0 nM 6.96 Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human He... -
Adenosine receptor A1 Ki = 340.0 nM 6.47 Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cel... -
Adenosine receptor A1 Ki = 356.0 nM 6.45 Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO ... 15267242
Adenosine receptor A2b EC50 = 2000.0 nM 5.7 Potency against cAMP formation in CHO cells expressing recombinant human A2B rec... 15267242
Adenosine receptor A2b Ki = 2780.0 nM 5.56 Inhibition of [3H]DPCPX binding to human adenosine A2B receptor expressed in HEK... 15267242
Adenosine receptor A2b EC50 = 3000.0 nM 5.52 Relative efficacy against phenylephrine precontracted tissue relaxation in Guine... 15267242
Cavia porcellus EC50 = 15000.0 nM 4.82 Concentration-Relaxation Studies was exerted on Guinea Pig Tracheal Rings Precon... 15267242
Cavia porcellus EC50 = 23000.0 nM 4.64 Concentration-Relaxation Studies was exerted on Guinea Pig Tracheal Rings Precon... 15267242
Cavia porcellus EC50 = 26000.0 nM 4.58 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
- 10.1039/C5MD00086F Adenosine receptor A2a 3
- 10.1039/C5MD00086F Adenosine receptor A3 2
- 10.1039/C5MD00086F Unchecked 2
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
- 10.1039/C5MD00086F Adenosine receptor A2b 1
- 10.1039/C5MD00086F Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine