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Compound Detail

CHEMBL33455

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CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33455
Phase Preclinical
Structure Type MOL
InChI Key BVHLYIIHYJFKSI-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

534.6
MW (Da)
1.83
ALogP
10
HBA
1
HBD
123.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N8O4
MW 534.62
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.41

Activity Summary

Ki 6 meas. best 7.92
IC50 2 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 7.92 7.87 12.0 4
Adenosine receptor A2b
CHEMBL255
 IC50 7.19 7.175 65.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.6 6.59 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 12.0 nM 7.92 Binding affinity of compound for displacement of specific [3H]- DPCPX binding at... 14998332
Adenosine receptor A2b Ki = 12.0 nM 7.92 Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 mem... 14998332
Adenosine receptor A2b Ki = 15.0 nM 7.82 Binding affinity of compound for displacement of specific [3H]- DPCPX binding at... 14998332
Adenosine receptor A2b Ki = 15.0 nM 7.82 Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 mem... 14998332
Adenosine receptor A2b IC50 = 65.0 nM 7.19 Inhibitory activity against cAMP production in CHO cells transfected with human ... 14998332
Adenosine receptor A2b IC50 = 70.0 nM 7.16 Inhibitory activity against cAMP production in CHO cells transfected with human ... 14998332
Adenosine receptor A1 Ki = 250.0 nM 6.6 Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expres... 14998332
Adenosine receptor A1 Ki = 260.0 nM 6.58 Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expres... 14998332

Literature References

PubMed DOI Target Context # Activities
14998332 10.1021/jm0309654 Adenosine receptor A2b 6
14998332 10.1021/jm0309654 Adenosine receptor A1 2
14998332 10.1021/jm0309654 Adenosine receptor A2a 2
14998332 10.1021/jm0309654 Adenosine receptor A3 2
14998332 10.1021/jm0309654 Adenosine receptors; A1 & A2b 2
14998332 10.1021/jm0309654 Adenosine A2 receptor 2
14998332 10.1021/jm0309654 Adenosine receptors; A2b & A3 2

Data from ChEMBL 36 via Core Engine