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Compound Detail

CHEMBL333739

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CC1(C)CN(C2=CCCC2=O)c2cc([N+](=O)[O-])ccc2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333739
Phase Preclinical
Structure Type MOL
InChI Key ZZFXCWOWAJMMDR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.53
ALogP
5
HBA
0
HBD
63.5
PSA (Ų)
0.62
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 C15H16N2O3S
MW 304.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.49

Activity Summary

IC50 2 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.38 6.38 416.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 416.87 nM 6.38 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