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Compound Detail

CHEMBL3926803

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COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2cc(Br)ccc2n3C)c(OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3926803
Phase Preclinical
Structure Type MOL
InChI Key VNQTWZAAKMZRTB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
4.31
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.46
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 C20H18BrN3O4S
MW 476.35
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 260.0 nM 6.58 Antiproliferative activity against human HepG2 assessed as reduction in cell via... 27919655

Literature References

PubMed DOI Target Context # Activities
27919655 10.1016/j.bmcl.2016.11.068 No relevant target 2
27919655 10.1016/j.bmcl.2016.11.068 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine