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Compound Detail

CHEMBL289465

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CC1(CO)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL289465
Phase Preclinical
Structure Type MOL
InChI Key WTRKWLHEIVJAHM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
3.79
ALogP
4
HBA
2
HBD
67.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O3
MW 350.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.13

Activity Summary

IC50 4 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.05 7.005 90.0 2
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 5.37 5.36 4300.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 8700.0 nM Oryctolagus cuniculus
Cmax 8700.0 nM Oryctolagus cuniculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 90.0 nM 7.05 In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat li... 8691472
Sterol O-acyltransferase 1 IC50 = 110.0 nM 6.96 In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat li... 8691472
Acyl-CoA:cholesterol acyltransferase IC50 = 4300.0 nM 5.37 Inhibitory concentration was evaluated as concentration required to inhibit 50% ... 8691472
Acyl-CoA:cholesterol acyltransferase IC50 = 4450.0 nM 5.35 Inhibitory concentration was evaluated as concentration required to inhibit 50% ... 8691472

Literature References

PubMed DOI Target Context # Activities
8691472 10.1021/jm9505876 Acyl-CoA:cholesterol acyltransferase 4
8691472 10.1021/jm9505876 Sterol O-acyltransferase 1 2
8691472 10.1021/jm9505876 Oryctolagus cuniculus 2

Data from ChEMBL 36 via Core Engine