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Compound Detail

CHEMBL3233884

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O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233884
Phase Preclinical
Structure Type MOL
InChI Key BNMAWKODXGBMCG-MEMLXQNLSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
6.53
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N2O4
MW 470.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.88

Activity Summary

IC50 6 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Diacylglycerol O-acyltransferase 1
CHEMBL1075284
 IC50 7.4 7.4 40.0 2
Diacylglycerol O-acyltransferase 1
CHEMBL6009
 IC50 7.19 7.19 65.0 2
Sterol O-acyltransferase 2
CHEMBL4465
 IC50 5.01 5.01 9700.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 27293.06 ng.hr.mL-1 Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Diacylglycerol O-acyltransferase 1 IC50 = 40.0 nM 7.4 Inhibition of mouse DGAT1 24618302
Diacylglycerol O-acyltransferase 1 IC50 = 40.0 nM 7.4 Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... 24900877
Diacylglycerol O-acyltransferase 1 IC50 = 65.0 nM 7.19 Inhibition of human DGAT1 24618302
Diacylglycerol O-acyltransferase 1 IC50 = 65.0 nM 7.19 Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-gl... 24900877
Sterol O-acyltransferase 2 IC50 = 9700.0 nM 5.01 Inhibition of human ACAT2 24618302
Sterol O-acyltransferase 2 IC50 = 9700.0 nM 5.01 Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA b... 24900877

Literature References

PubMed DOI Target Context # Activities
24618302 10.1016/j.bmcl.2014.02.028 Rattus norvegicus 2
24900877 10.1021/ml400527n Diacylglycerol O-acyltransferase 1 2
24618302 10.1016/j.bmcl.2014.02.028 Hepatocyte 2
24618302 10.1016/j.bmcl.2014.02.028 Diacylglycerol O-acyltransferase 1 2
24900877 10.1021/ml400527n Hepatocyte 2
24618302 10.1016/j.bmcl.2014.02.028 Cytochrome P450 1A1 1
24900877 10.1021/ml400527n Sterol O-acyltransferase 2 1
24900877 10.1021/ml400527n Caco-2 1
24900877 10.1021/ml400527n No relevant target 1
24900877 10.1021/ml400527n Mus musculus 1
24900877 10.1021/ml400527n Plasma 1
24900877 10.1021/ml400527n Cytochrome P450 1A1 1
24900877 10.1021/ml400527n Diacylglycerol O-acyltransferase 2 1
24618302 10.1016/j.bmcl.2014.02.028 Caco-2 1
24618302 10.1016/j.bmcl.2014.02.028 No relevant target 1
24618302 10.1016/j.bmcl.2014.02.028 Molecular identity unknown 1
24618302 10.1016/j.bmcl.2014.02.028 Plasma 1
24618302 10.1016/j.bmcl.2014.02.028 Mus musculus 1
24618302 10.1016/j.bmcl.2014.02.028 Sterol O-acyltransferase 2 1
24618302 10.1016/j.bmcl.2014.02.028 Diacylglycerol O-acyltransferase 2 1

Data from ChEMBL 36 via Core Engine