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

CHEMBL431040

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
Cc1cc(C2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431040
Phase Preclinical
Structure Type MOL
InChI Key QBWGTTJGMDRQGX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

500.7
MW (Da)
4.70
ALogP
7
HBA
1
HBD
71.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N2O5S
MW 500.66
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 280.0 nM 6.55 Compound was tested in vitro for [Ca2+] antagonistic activity in K+-depolarized ... 10447958

Literature References

PubMed DOI Target Context # Activities
10447958 10.1021/jm9900927 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine