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Compound Detail

CHEMBL32281

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CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccccc4)n(C)n3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32281
Phase Preclinical
Structure Type MOL
InChI Key AYYASGARJDRQBY-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
2.29
ALogP
8
HBA
2
HBD
119.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N7O3
MW 449.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.49

Activity Summary

Ki 3 meas. best 7.47
IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 7.47 7.47 34.0 2
Adenosine receptor A1
CHEMBL226
 Ki 7.26 7.26 55.0 1
Adenosine receptor A2b
CHEMBL255
 IC50 6.82 6.82 152.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 34.0 nM 7.47 Binding affinity of compound for displacement of specific [3H]- DPCPX binding at... 14998332
Adenosine receptor A2b Ki = 34.0 nM 7.47 Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 mem... 14998332
Adenosine receptor A1 Ki = 55.0 nM 7.26 Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expres... 14998332
Adenosine receptor A2b IC50 = 152.0 nM 6.82 Inhibitory activity against cAMP production in CHO cells transfected with human ... 14998332

Literature References

PubMed DOI Target Context # Activities
14998332 10.1021/jm0309654 Adenosine receptor A2b 3
14998332 10.1021/jm0309654 Adenosine receptor A1 1
14998332 10.1021/jm0309654 Adenosine receptor A2a 1
14998332 10.1021/jm0309654 Adenosine receptor A3 1
14998332 10.1021/jm0309654 Adenosine receptors; A1 & A2b 1
14998332 10.1021/jm0309654 Adenosine A2 receptor 1
14998332 10.1021/jm0309654 Adenosine receptors; A2b & A3 1

Data from ChEMBL 36 via Core Engine