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Compound Detail

CHEMBL4247249

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CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4247249
Phase Preclinical
Structure Type MOL
InChI Key QJGLWVPEFIVFNI-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names

Molecular Properties

466.7
MW (Da)
8.54
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N2O2S
MW 466.69
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.06

Activity Summary

IC50 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 8.0914 4.0 7
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 8.15 8.15 7.0 1
Sterol O-acyltransferase 1
CHEMBL4464
 IC50 8.15 8.15 7.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 358.0 ng.hr.mL-1 Rattus norvegicus
AUC 14.0 ng.hr.mL-1 Canis lupus familiaris
AUC 2958.0 ng.hr.mL-1 Canis lupus familiaris
Cmax 228.63 nM Rattus norvegicus
Cmax 10.71 nM Canis lupus familiaris
Cmax 1247.08 nM Canis lupus familiaris
Tmax 3.2 hr Rattus norvegicus
Tmax 1.0 hr Canis lupus familiaris
Tmax 3.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 Inhibition of SOAT1 in arterial homogenates isolated from 1% cholesterol fed New... 29945757
Unchecked IC50 = 4.0 nM 8.4 Inhibition of ACAT in arterial homogenates isolated from 1% cholesterol fed New ... 30433781
Unchecked IC50 = 4.0 nM 8.4 Inhibition of rabbit aortic ACAT 35033884
Unchecked IC50 = 4.0 nM 8.4 Inhibition of rabbit aortic SOAT 36473091
Sterol O-acyltransferase 1 IC50 = 7.0 nM 8.15 Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified chol... 29945757
Sterol O-acyltransferase 1 IC50 = 7.0 nM 8.15 Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-ch... 30433781
Unchecked IC50 = 21.0 nM 7.68 Inhibition of SOAT2 in New Zealand white rabbit intestinal microsomes assessed a... 29945757
Unchecked IC50 = 21.0 nM 7.68 Inhibition of ACAT in New Zealand White rabbit intestinal microsomes assessed as... 30433781
Unchecked IC50 = 21.0 nM 7.68 Inhibition of rabbit intestinal SOAT 36473091

Literature References

PubMed DOI Target Context # Activities
29945757 10.1016/j.bmc.2018.06.024 Hamster 68
29945757 10.1016/j.bmc.2018.06.024 Canis familiaris 7
29945757 10.1016/j.bmc.2018.06.024 Rattus norvegicus 4
29945757 10.1016/j.bmc.2018.06.024 Unchecked 3
30433781 10.1021/acs.jmedchem.8b01256 Unchecked 3
36473091 10.1021/acs.jmedchem.2c01265 Unchecked 3
29945757 10.1016/j.bmc.2018.06.024 No relevant target 1
29945757 10.1016/j.bmc.2018.06.024 Sterol O-acyltransferase 1 1
30433781 10.1021/acs.jmedchem.8b01256 Sterol O-acyltransferase 1 1
35033884 10.1016/j.bmc.2022.116614 No relevant target 1
35033884 10.1016/j.bmc.2022.116614 Unchecked 1
36473091 10.1021/acs.jmedchem.2c01265 No relevant target 1

Data from ChEMBL 36 via Core Engine