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Compound Detail

CHEMBL2112673

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CCOC(=O)c1sc(SC(C)CC)c2c1CC(C)(C)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112673
Phase Preclinical
Structure Type MOL
InChI Key AMPIBRMRXUZXOA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
4.97
ALogP
5
HBA
0
HBD
43.4
PSA (Ų)
0.56
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 C17H24O3S2
MW 340.51
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.50

Activity Summary

Ki 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 5.44 5.44 3640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 3640.0 nM 5.44 Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain memb... 8558508

Literature References

PubMed DOI Target Context # Activities
8558508 10.1021/jm9504823 Adenosine receptor A1 1
8558508 10.1021/jm9504823 Adenosine receptor A2a 1
8558508 10.1021/jm9504823 Adenosine receptors; A1 & A2a 1

Data from ChEMBL 36 via Core Engine