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Compound Detail

CHEMBL612024

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C=CCN(C)CCCCCCOc1ccc2c(c1)S(=O)(=O)C=C2c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL612024
Phase Preclinical
Structure Type MOL
InChI Key UCLKFGYCQCKOSE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

490.5
MW (Da)
5.68
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28BrNO3S
MW 490.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL3593
 IC50 8.11 8.11 7.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 7.762 nM 8.11 Inhibition of oxidosqualene cyclase 17760433

Literature References

PubMed DOI Target Context # Activities
17760433 10.1021/jm0704651 Lanosterol synthase 1

Data from ChEMBL 36 via Core Engine