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Compound Detail

CHEMBL304267

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C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)Nc1c(C(C)C)cccc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304267
Phase Preclinical
Structure Type MOL
InChI Key PURDMSRYPDDRFJ-BUHCESQUSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

487.8
MW (Da)
10.35
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H49NO
MW 487.77
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 7.46 6.7167 35.0 6
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.35 7.08 45.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 35.0 nM 7.46 Compound was tested for inhibitory activity against ACAT from U937 microsome in ... 10450977
Sterol O-acyltransferase 1 IC50 = 36.0 nM 7.44 Compound was tested for inhibitory activity against ACAT from HepG2 microsome in... 10450977
Sterol O-acyltransferase 1 IC50 = 36.0 nM 7.44 Compound was tested for inhibitory activity against ACAT from canine adrenal gla... 10450977
Sterol O-acyltransferase 1 IC50 = 43.0 nM 7.37 Compound was tested for inhibitory activity against ACAT from Caco-2 microsome i... 10450977
Acyl-CoA:cholesterol acyltransferase IC50 = 45.0 nM 7.35 Compound was tested for inhibitory activity against ACAT from rabbit intestine 10450977
Acyl-CoA:cholesterol acyltransferase IC50 = 56.0 nM 7.25 Compound was tested for inhibitory activity against ACAT from rabbit liver 10450977
Acyl-CoA:cholesterol acyltransferase IC50 = 228.0 nM 6.64 Compound was tested for inhibitory activity against ACAT from rabbit adrenal gla... 10450977
Sterol O-acyltransferase 1 IC50 = 3567.0 nM 5.45 Compound was tested for inhibitory activity against ACAT from canine liver 10450977
Sterol O-acyltransferase 1 IC50 = 7236.0 nM 5.14 Compound was tested for inhibitory activity against ACAT from canine intestine 10450977

Literature References

PubMed DOI Target Context # Activities
10450977 10.1016/s0960-894x(99)00330-3 Sterol O-acyltransferase 1 8
10450977 10.1016/s0960-894x(99)00330-3 Acyl-CoA:cholesterol acyltransferase 3

Data from ChEMBL 36 via Core Engine