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Compound Detail

CHEMBL4536104

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COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(=O)N(C)OC)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4536104
Phase Preclinical
Structure Type MOL
InChI Key VFLCTBFKTBUXTM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
2.06
ALogP
8
HBA
0
HBD
82.8
PSA (Ų)
0.51
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 C21H25N3O5S
MW 431.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b IC50 = 390.0 nM 6.41 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