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Compound Detail

CHEMBL163813

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CCCCCCSC(=O)c1c(CC)nc(-c2cccc(Cl)c2)c(C(=O)OCCC)c1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL163813
Phase Preclinical
Structure Type MOL
InChI Key APMWCJWGZQDHJU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

476.1
MW (Da)
7.55
ALogP
5
HBA
0
HBD
56.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34ClNO3S
MW 476.08
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.67

Activity Summary

Ki 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 220.0 nM 6.66 Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor e... 10052977

Literature References

PubMed DOI Target Context # Activities
10052977 10.1021/jm980550w Adenosine receptor A3 2
10052977 10.1021/jm980550w Adenosine receptor A1 1
10052977 10.1021/jm980550w Adenosine receptor A2a 1
10052977 10.1021/jm980550w Unchecked 1

Data from ChEMBL 36 via Core Engine