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Compound Detail

CHEMBL55947

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CC(C)c1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55947
Phase Preclinical
Structure Type MOL
InChI Key NXDLHDKFKUJAIL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
2.54
ALogP
5
HBA
1
HBD
75.6
PSA (Ų)
0.77
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 C19H18N2O3S
MW 354.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 50.0 nM 7.3 Inhibitory concentration against rat brain mitochondrial monoamine oxidase A 8627609

Literature References

PubMed DOI Target Context # Activities
8627609 10.1021/jm950595m Amine oxidase [flavin-containing] A 2
8627609 10.1021/jm950595m Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine