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Compound Detail

CHEMBL4518356

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COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(=O)C3CC3)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4518356
Phase Preclinical
Structure Type MOL
InChI Key NDMVZSFIGHZFEA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.01
ALogP
7
HBA
0
HBD
70.3
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 C22H24N2O4S
MW 412.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 IC50 6.1 6.1 790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b IC50 = 790.0 nM 6.1 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