Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL64905

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)=CCCC(C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64905
Phase Preclinical
Structure Type MOL
InChI Key CRZHANPLXOIADK-YNWRIEOZSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

446.8
MW (Da)
9.60
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.13
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H50OS
MW 446.79
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 1.69

Activity Summary

IC50 6 meas. best 9.66
Ki 3 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL1075056
 IC50 9.66 9.66 0.2 1
Lanosterol synthase
CHEMBL3593
 IC50 9.66 9.66 0.2 1
Lanosterol synthase
CHEMBL3262
 Ki 7.43 6.625 37.0 2
Lanosterol synthase
CHEMBL3262
 IC50 7.3 6.7467 50.0 3
Unchecked
CHEMBL612545
 IC50 7.3 7.3 50.0 1
Unchecked
CHEMBL612545
 Ki 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 0.22 nM 9.66 Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase ... 9003518
Lanosterol synthase IC50 = 0.22 nM 9.66 Inhibition of Candida albicans OSC 17521912
Lanosterol synthase Ki = 37.0 nM 7.43 Compound was tested for kinetic inhibition constant against Oxidosqualene-lanost... 9003518
Lanosterol synthase IC50 = 50.0 nM 7.3 Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase ... 9003518
Unchecked IC50 = 50.0 nM 7.3 Inhibition of pig OSC 17521912
Lanosterol synthase IC50 = 50.0 nM 7.3 Inhibition of rat OSC 17521912
Unchecked Ki = 500.0 nM 6.3 Inhibition of pig OSC 17521912
Lanosterol synthase Ki = 1500.0 nM 5.82 Compound was tested for kinetic inhibition constant against Oxidosqualene-lanost... 9003518
Lanosterol synthase IC50 = 2300.0 nM 5.64 Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase ... 9003518

Literature References

PubMed DOI Target Context # Activities
9003518 10.1021/jm960483a Lanosterol synthase 7
17521912 10.1016/j.bmc.2007.04.031 Unchecked 2
17521912 10.1016/j.bmc.2007.04.031 Lanosterol synthase 2

Data from ChEMBL 36 via Core Engine