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Compound Detail

CHEMBL3898917

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CCC[C@@H]1CC(=O)C[C@@]2(O1)C(=O)N(C)c1cccc(Br)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3898917
Phase Preclinical
Structure Type MOL
InChI Key BDTWMVDSGXDQBF-BZNIZROVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.2
MW (Da)
3.17
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18BrNO3
MW 352.23
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.83

Activity Summary

IC50 1 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 2
CHEMBL3879854
 IC50 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 2 IC50 = 9300.0 nM 5.03 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 1 2
27876317 10.1016/j.bmcl.2016.11.008 Sterol O-acyltransferase 2 2
27876317 10.1016/j.bmcl.2016.11.008 NON-PROTEIN TARGET 2
27876317 10.1016/j.bmcl.2016.11.008 Unchecked 1

Data from ChEMBL 36 via Core Engine