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Compound Detail

CHEMBL3817892

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COc1cccc(C2(OCC3CCCCC3)SC=C(C)n3c2noc3=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3817892
Phase Preclinical
Structure Type MOL
InChI Key GGRCSNVIQUQMQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
4.21
ALogP
7
HBA
0
HBD
66.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O4S
MW 388.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.59

Activity Summary

EC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Left atrium
CHEMBL2367407
 EC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Left atrium EC50 = 650.0 nM 6.19 Negative inotropic activity in potassium depolarized guinea pig left atrium asse... 26962886

Literature References

PubMed DOI Target Context # Activities
26962886 10.1021/acs.jmedchem.6b00030 Left atrium 2
26962886 10.1021/acs.jmedchem.6b00030 Right atrium 1
26962886 10.1021/acs.jmedchem.6b00030 Aorta 1

Data from ChEMBL 36 via Core Engine