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Compound Detail

CHEMBL257298

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CCCOc1cc(NC(C)=O)nc(SCc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257298
Phase Preclinical
Structure Type MOL
InChI Key DYRGWIPSUCOGPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.52
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O2S
MW 317.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.76

Activity Summary

Ki 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.28 6.28 525.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 525.0 nM 6.28 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 18269230

Literature References

PubMed DOI Target Context # Activities
18269230 10.1021/jm701159t Adenosine receptor A1 1
18269230 10.1021/jm701159t Adenosine receptor A2a 1
18269230 10.1021/jm701159t Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine