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Compound Detail

CHEMBL2381500

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CCc1ccc2c(c1)N(C1=CCCC1=O)CC(C)(C)S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381500
Phase Preclinical
Structure Type MOL
InChI Key VVHZATBNXMAUNS-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
4.19
ALogP
3
HBA
0
HBD
20.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NOS
MW 287.43
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.07

Activity Summary

IC50 2 meas. best 6.81
EC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 6.81 6.0 154.9 2
Unchecked
CHEMBL612545
 EC50 5.13 5.13 7413.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 154.88 nM 6.81 Vasorelaxant activity in Wistar rat endothelium-denuded aortic rings assessed as... 23662847
Aorta IC50 = 6456.54 nM 5.19 Vasorelaxant activity in Wistar rat endothelium-denuded aortic rings assessed as... 23662847
Unchecked EC50 = 7413.1 nM 5.13 Activation of ATP-sensitive potassium channel in human aortic smooth muscle cell... 23662847

Literature References

PubMed DOI Target Context # Activities
23662847 10.1021/jm400435a Unchecked 5
23662847 10.1021/jm400435a Aorta 4

Data from ChEMBL 36 via Core Engine