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Compound Detail

CHEMBL121402

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CC1(C)CN(C2=CCCC2=O)c2cc(C(F)(F)F)ccc2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121402
Phase Preclinical
Structure Type MOL
InChI Key FAJYHBDTDLPAAM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.64
ALogP
3
HBA
0
HBD
20.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16F3NOS
MW 327.37
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.44

Activity Summary

IC50 4 meas. best 10.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 10.38 9.23 0.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.36 6.36 436.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 0.04169 nM 10.38 Vasorelaxant activity in Wistar rat endothelium-denuded aortic rings assessed as... 23662847
Aorta IC50 = 8.318 nM 8.08 Vasorelaxant activity in Wistar rat endothelium-denuded aortic rings assessed as... 23662847
NON-PROTEIN TARGET IC50 = 436.52 nM 6.36 In vitro vasorelaxing effect evoked on endothelium-denuded rat aortic rings in t... 12904071

Literature References

PubMed DOI Target Context # Activities
23662847 10.1021/jm400435a Aorta 4
12904071 10.1021/jm030791q Unchecked 3
12904071 10.1021/jm030791q NON-PROTEIN TARGET 3
19595602 10.1016/j.bmc.2009.06.028 Heart 1

Data from ChEMBL 36 via Core Engine