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Compound Detail

CHEMBL1766815

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COCCN(C)c1ccc(N(C)C(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1766815
Phase Preclinical
Structure Type MOL
InChI Key KHEJZFBZRLILEN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
4.11
ALogP
6
HBA
0
HBD
71.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N4O3
MW 434.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Diacylglycerol O-acyltransferase 1
CHEMBL6009
 IC50 4.61 4.61 24700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Diacylglycerol O-acyltransferase 1 IC50 = 24700.0 nM 4.61 Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1... 21413799

Literature References

PubMed DOI Target Context # Activities
21413799 10.1021/jm101580m Diacylglycerol O-acyltransferase 1 2
21413799 10.1021/jm101580m Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine