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

CHEMBL175990

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
CN(C)c1ccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175990
Phase Preclinical
Structure Type MOL
InChI Key IMNHXHGQBWALSD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.22
ALogP
7
HBA
2
HBD
110.0
PSA (Ų)
0.80
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 C17H17N5OS
MW 339.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.33

Activity Summary

Ki 1 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 6.61 6.61 245.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 245.0 nM 6.61 Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CH... 15771447

Literature References

PubMed DOI Target Context # Activities
15771447 10.1021/jm049597+ Adenosine receptor A1 2
15771447 10.1021/jm049597+ Adenosine receptor A2a 1
15771447 10.1021/jm049597+ Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine