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Compound Detail

CHEMBL382663

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Cn1c(=O)c2[nH]c(-c3cccc(OCC(=O)Nc4ccc(Br)cc4)c3)cc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382663
Phase Preclinical
Structure Type MOL
InChI Key HFTMWCCNCRFCQF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.3
MW (Da)
3.01
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19BrN4O4
MW 483.32
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.35

Activity Summary

Ki 2 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 7.35 7.35 44.7 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.17 7.17 67.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 44.67 nM 7.35 Binding affinity to recombinant human adenosine A2B receptor 16392813
Adenosine receptor A2a Ki = 67.61 nM 7.17 Binding affinity to recombinant human adenosine A2A receptor 16392813

Literature References

PubMed DOI Target Context # Activities
16392813 10.1021/jm0506221 Adenosine receptor A2b 3
16392813 10.1021/jm0506221 Adenosine receptor A2a 2
16392813 10.1021/jm0506221 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine