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Compound Detail

CHEMBL447487

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Cc1ccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447487
Phase Preclinical
Structure Type MOL
InChI Key KWQZUQSIXLLTMW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
2.47
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.84
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 C16H14N4OS
MW 310.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.24

Activity Summary

Ki 1 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 49.0 nM 7.31 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