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Compound Detail

CHEMBL612025

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C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL612025
Phase Preclinical
Structure Type MOL
InChI Key RAIXBGOEHAFMTA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
5.13
ALogP
4
HBA
0
HBD
42.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27BrN2O2
MW 431.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL3593
 IC50 8.06 8.06 8.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 8.71 nM 8.06 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