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Compound Detail

CHEMBL3763541

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O=C(c1cccs1)c1cc2c(s1)C(=O)c1c(Br)cccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763541
Phase Preclinical
Structure Type MOL
InChI Key IEHXKGQZQKIVKM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.3
MW (Da)
4.58
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.46
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 C17H7BrO3S2
MW 403.28
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 4.92 4.92 11900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 11900.0 nM 4.92 Antihyperproliferative activity against human HaCaT cells after 48 hrs by phase ... 26840368

Literature References

PubMed DOI Target Context # Activities
26840368 10.1016/j.ejmech.2016.01.040 HaCaT 2

Data from ChEMBL 36 via Core Engine