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Compound Detail

CHEMBL405824

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CCCSc1nc(NC(C)=O)cc(OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405824
Phase Preclinical
Structure Type MOL
InChI Key FJZVGFGVKMNZEN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

241.3
MW (Da)
1.95
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15N3O2S
MW 241.32
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.80

Activity Summary

Ki 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.78 6.78 166.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 166.0 nM 6.78 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