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Compound Detail

CHEMBL115884

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

Basic Information

ChEMBL ID CHEMBL115884
Phase Preclinical
Structure Type MOL
InChI Key OSBMAYYJTXWHLW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
6.33
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.29
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 C25H30BrNO2
MW 456.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.03

Activity Summary

IC50 2 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL3593
 IC50 7.94 7.94 11.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 11.4 nM 7.94 In vitro inhibition of human 2,3-oxidosqualene cyclase. 12852766
Lanosterol synthase IC50 = 11.48 nM 7.94 Inhibition of oxidosqualene cyclase 17760433

Literature References

PubMed DOI Target Context # Activities
12852766 10.1021/jm021120f Lanosterol synthase 4
17760433 10.1021/jm0704651 Lanosterol synthase 1

Data from ChEMBL 36 via Core Engine