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Compound Detail

CHEMBL121181

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

Basic Information

ChEMBL ID CHEMBL121181
Phase Preclinical
Structure Type MOL
InChI Key OSTRJXSIJAGFKW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
3.50
ALogP
4
HBA
0
HBD
44.1
PSA (Ų)
0.79
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 C16H16N2OS
MW 284.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.46

Activity Summary

IC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.16 7.16 69.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 69.18 nM 7.16 In vitro vasorelaxing effect evoked on endothelium-denuded rat aortic rings in t... 12904071

Literature References

PubMed DOI Target Context # Activities
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