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Compound Detail

CHEMBL468920

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CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468920
Phase Preclinical
Structure Type MOL
InChI Key XHHVPDFARZOHCV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.85
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O4
MW 432.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.04

Activity Summary

Ki 1 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 7.86 7.86 13.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 13.8 nM 7.86 Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expresse... 19398343

Literature References

PubMed DOI Target Context # Activities
19398343 10.1016/j.bmc.2009.03.062 Adenosine receptor A2b 1
19398343 10.1016/j.bmc.2009.03.062 Adenosine receptor A1 1
19398343 10.1016/j.bmc.2009.03.062 Adenosine receptor A3 1
19398343 10.1016/j.bmc.2009.03.062 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine