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Compound Detail

CHEMBL63335

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CC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63335
Phase Preclinical
Structure Type MOL
InChI Key SFOVLQYHQCMFTD-HAHXBMLTSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.8
MW (Da)
9.21
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.14
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 C28H48OS
MW 432.76
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 1.68

Activity Summary

IC50 3 meas. best 8.64
Ki 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL3593
 IC50 8.64 8.64 2.3 1
Lanosterol synthase
CHEMBL3262
 Ki 6.75 6.3 180.0 2
Lanosterol synthase
CHEMBL3262
 IC50 6.58 6.29 260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 2.3 nM 8.64 Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase ... 9003518
Lanosterol synthase Ki = 180.0 nM 6.75 Compound was tested for kinetic inhibition constant against Oxidosqualene-lanost... 9003518
Lanosterol synthase IC50 = 260.0 nM 6.58 Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase ... 9003518
Lanosterol synthase IC50 = 1000.0 nM 6.0 Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase ... 9003518
Lanosterol synthase Ki = 1400.0 nM 5.85 Compound was tested for kinetic inhibition constant against Oxidosqualene-lanost... 9003518

Literature References

PubMed DOI Target Context # Activities
9003518 10.1021/jm960483a Lanosterol synthase 7

Data from ChEMBL 36 via Core Engine