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Compound Detail

CHEMBL372148

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CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(-c5ccccc5)cc4)cc3)cc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372148
Phase Preclinical
Structure Type MOL
InChI Key FTVRDQDWDBZPQP-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
4.79
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.31
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 C30H28N4O4
MW 508.58
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.21

Activity Summary

Kd 4 meas. best 8.2
Ki 4 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.28 8.28 5.2 1
Adenosine receptor A2b
CHEMBL255
 Kd 8.2 8.145 6.3 2
Adenosine receptor A1
CHEMBL226
 Ki 7.96 7.96 11.0 1
Adenosine receptor A2a
CHEMBL302
 Kd 6.33 6.33 467.7 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.58 5.58 2630.3 1
Adenosine receptor A2a
CHEMBL251
 Kd 5.5 5.5 3162.3 1
Adenosine receptor A3
CHEMBL256
 Ki 4.91 4.91 12302.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 5.248 nM 8.28 Binding affinity to recombinant human adenosine A2B receptor 16392813
Adenosine receptor A2b Kd = 6.31 nM 8.2 Antagonist potency at cloned recombinant human adenosine A2B receptor transfecte... 16392813
Adenosine receptor A2b Kd = 8.128 nM 8.09 Antagonist potency against adenosine A2B receptor of guinea pig thoracic aortic ... 16392813
Adenosine receptor A1 Ki = 10.96 nM 7.96 Binding affinity to recombinant human adenosine A1 receptor 16392813
Adenosine receptor A2a Kd = 467.74 nM 6.33 Antagonist potency against adenosine A2A receptor of Sprague-Dawley rat aortic s... 16392813
Adenosine receptor A2a Ki = 2630.27 nM 5.58 Binding affinity to recombinant human adenosine A2A receptor 16392813
Adenosine receptor A2a Kd = 3162.28 nM 5.5 Antagonist potency at cloned recombinant human adenosine A2A receptor transfecte... 16392813
Adenosine receptor A3 Ki = 12302.69 nM 4.91 Binding affinity to recombinant human adenosine A3 receptor 16392813

Literature References

PubMed DOI Target Context # Activities
16392813 10.1021/jm0506221 Adenosine receptor A2b 5
16392813 10.1021/jm0506221 Adenosine receptor A2a 4
16392813 10.1021/jm0506221 Adenosine A2 receptor 1
16392813 10.1021/jm0506221 Adenosine receptor A1 1
16392813 10.1021/jm0506221 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine