Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL87496

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87496
Phase Preclinical
Structure Type MOL
InChI Key HHGLCIVVJISXCA-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
4.74
ALogP
5
HBA
0
HBD
43.4
PSA (Ų)
0.58
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 C18H18O3S2
MW 346.47
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.98

Activity Summary

Ki 9 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 6.15 6.1433 715.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 5.87 5.87 1360.0 3
Adenosine receptor A2a
CHEMBL251
 Ki 4.26 4.2 54300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 715.0 nM 6.15 Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain memb... 8558508
Adenosine receptor A1 Ki = 720.0 nM 6.14 Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain memb... 8558508
Adenosine receptor A1 Ki = 720.0 nM 6.14 Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain... 8576921
Adenosine receptor A2a Ki = 1360.0 nM 5.87 Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membran... 8558508
Adenosine receptor A2a Ki = 1360.0 nM 5.87 Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membran... 8558508
Adenosine receptor A2a Ki = 1360.0 nM 5.87 Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 ... 8576921
Adenosine receptor A2a Ki = 54300.0 nM 4.26 Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using... 9258366
Adenosine receptor A2a Ki = 72600.0 nM 4.14 Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using... 9258366

Literature References

PubMed DOI Target Context # Activities
9258366 10.1021/jm970084v Adenosine receptor A2a 3
8558508 10.1021/jm9504823 Adenosine receptor A1 2
8558508 10.1021/jm9504823 Adenosine receptor A2a 2
8558508 10.1021/jm9504823 Adenosine receptor A3 1
8558508 10.1021/jm9504823 Adenosine receptors; A1 & A2a 1
8576921 10.1021/jm950661k Adenosine receptor A1 1
8576921 10.1021/jm950661k Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine