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Compound Detail

CHEMBL2071649

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CN(C)C(=O)Oc1ccc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2071649
Phase Preclinical
Structure Type MOL
InChI Key JGFFPLGTQOKUNJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
4.63
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24BrN3O3
MW 482.38
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutral cholesterol ester hydrolase 1
CHEMBL5048
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutral cholesterol ester hydrolase 1 IC50 = 310.0 nM 6.51 Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE ... 22877630

Literature References

PubMed DOI Target Context # Activities
22877630 10.1016/j.bmcl.2012.05.102 Neutral cholesterol ester hydrolase 1 1

Data from ChEMBL 36 via Core Engine