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Compound Detail

CHEMBL3960874

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CCC[C@@H]1C[C@@H](NCc2ccccc2)C[C@@]2(O1)C(=O)Nc1cccc(Br)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960874
Phase Preclinical
Structure Type MOL
InChI Key CYKMIAHUQXPQDP-YVHKJVDXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
4.73
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25BrN2O2
MW 429.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.39

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 2
CHEMBL3879854
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 2 IC50 = 12000.0 nM 4.92 Inhibition of African green monkey SOAT2 expressed in CHO cells assessed as redu... 27876317

Literature References

PubMed DOI Target Context # Activities
27876317 10.1016/j.bmcl.2016.11.008 Sterol O-acyltransferase 2 2
27876317 10.1016/j.bmcl.2016.11.008 Sterol O-acyltransferase 1 2
27876317 10.1016/j.bmcl.2016.11.008 Unchecked 1

Data from ChEMBL 36 via Core Engine