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Compound Detail

CHEMBL368880

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

Basic Information

ChEMBL ID CHEMBL368880
Phase Preclinical
Structure Type MOL
InChI Key IDGHDXRMAPTNIO-OGPXJPENSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

512.5
MW (Da)
-0.57
ALogP
15
HBA
5
HBD
204.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N10O5
MW 512.53
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.16

Activity Summary

EC50 5 meas. best 8.85
Ki 3 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 EC50 8.85 8.85 1.4 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.42 7.42 38.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.89 6.89 130.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 6.17 6.17 680.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.93 5.93 1183.0 1
Cavia porcellus
CHEMBL369
 EC50 4.66 4.5133 22000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a EC50 = 1.4 nM 8.85 Potency against cAMP formation in CHO cells expressing recombinant human A2A rec... 15267242
Adenosine receptor A2a Ki = 38.0 nM 7.42 Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in... 15267242
Adenosine receptor A3 Ki = 130.0 nM 6.89 Inhibition of [3H]NECA binding to human adenosine A3 receptor expressed in HeLa ... 15267242
Adenosine receptor A2b EC50 = 680.0 nM 6.17 Potency against cAMP formation in CHO cells expressing recombinant human A2B rec... 15267242
Adenosine receptor A2b Ki = 1183.0 nM 5.93 Inhibition of [3H]DPCPX binding to human adenosine A2B receptor expressed in HEK... 15267242
Cavia porcellus EC50 = 22000.0 nM 4.66 Concentration-Relaxation Studies was exerted on Guinea Pig Tracheal Rings Precon... 15267242
Cavia porcellus EC50 = 36000.0 nM 4.44 Concentration-Relaxation Studies was exerted on Guinea Pig Tracheal Rings Precon... 15267242
Cavia porcellus EC50 = 36000.0 nM 4.44 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 receptors; A2a & A3 1
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

Data from ChEMBL 36 via Core Engine