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Compound Detail

CHEMBL162991

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CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCCOC2CCCCO2)c1CCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162991
Phase Preclinical
Structure Type MOL
InChI Key HXLNVSHAHOXVRR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

499.7
MW (Da)
6.25
ALogP
7
HBA
0
HBD
74.7
PSA (Ų)
0.25
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 C28H37NO5S
MW 499.67
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.29

Activity Summary

Ki 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.29 6.29 517.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 517.0 nM 6.29 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 A1 1
10052977 10.1021/jm980550w Adenosine receptor A2a 1
10052977 10.1021/jm980550w Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine