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Compound Detail

CHEMBL4469697

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CCOC(=O)c1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2CCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469697
Phase Preclinical
Structure Type MOL
InChI Key XBMBQASBOYYJLV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.60
ALogP
8
HBA
0
HBD
79.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O5S
MW 416.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b IC50 = 1700.0 nM 5.77 Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 ... 30576906

Literature References

PubMed DOI Target Context # Activities
30576906 10.1016/j.ejmech.2018.11.045 Unchecked 3
30576906 10.1016/j.ejmech.2018.11.045 Adenosine receptor A2b 1
30576906 10.1016/j.ejmech.2018.11.045 ADMET 1

Data from ChEMBL 36 via Core Engine