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Compound Detail

CHEMBL175787

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N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175787
Phase Preclinical
Structure Type MOL
InChI Key KSIDXFDNKYWWRT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
1.86
ALogP
7
HBA
3
HBD
127.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N4O2S
MW 312.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.85

Activity Summary

Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 12.0 nM 7.92 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