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Compound Detail

CHEMBL64237

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CCCCCCCCCCCCC/C(S)=N/c1c(C(C)C)cccc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64237
Phase Preclinical
Structure Type MOL
InChI Key ZNAMSRLUCLZWRT-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.7
MW (Da)
9.59
ALogP
1
HBA
1
HBD
12.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H45NS
MW 403.72
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 8.22 7.4333 6.0 3
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 7.05 6.8583 89.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 6.0 nM 8.22 Compound was tested for inhibitory activity against ACAT from rabbit intestine 10450977
Acyl-CoA:cholesterol acyltransferase IC50 = 15.0 nM 7.82 Compound was tested for inhibitory activity against ACAT from rabbit liver 10450977
Sterol O-acyltransferase 1 IC50 = 89.0 nM 7.05 Compound was tested for inhibitory activity against ACAT from HepG2 microsome in... 10450977
Sterol O-acyltransferase 1 IC50 = 113.0 nM 6.95 Compound was tested for inhibitory activity against ACAT from Caco-2 microsome i... 10450977
Sterol O-acyltransferase 1 IC50 = 130.0 nM 6.89 Compound was tested for inhibitory activity against ACAT from U937 microsome in ... 10450977
Sterol O-acyltransferase 1 IC50 = 137.0 nM 6.86 Compound was tested for inhibitory activity against ACAT from canine adrenal gla... 10450977
Sterol O-acyltransferase 1 IC50 = 141.0 nM 6.85 Compound was tested for inhibitory activity against ACAT from canine liver 10450977
Sterol O-acyltransferase 1 IC50 = 281.0 nM 6.55 Compound was tested for inhibitory activity against ACAT from canine intestine 10450977
Acyl-CoA:cholesterol acyltransferase IC50 = 554.0 nM 6.26 Compound was tested for inhibitory activity against ACAT from rabbit adrenal gla... 10450977

Literature References

PubMed DOI Target Context # Activities
10450977 10.1016/s0960-894x(99)00330-3 Sterol O-acyltransferase 1 6
10450977 10.1016/s0960-894x(99)00330-3 Acyl-CoA:cholesterol acyltransferase 3

Data from ChEMBL 36 via Core Engine