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Compound Detail

CHEMBL4786453

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O=C1CCCN1c1ccc(S(=O)(=O)Oc2cc(Br)cc(Br)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786453
Phase Preclinical
Structure Type MOL
InChI Key VPUKKOKBCYZKSR-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

475.2
MW (Da)
4.11
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13Br2NO4S
MW 475.16
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.12

Activity Summary

IC50 4 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 8.06 8.06 8.7 1
HT-29
CHEMBL384
 IC50 8.0 8.0 10.0 1
MCF7
CHEMBL387
 IC50 7.96 7.96 11.0 1
HT-1080
CHEMBL614580
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 8.7 nM 8.06 Antiproliferative activity against human M21 cells assessed as reduction in cell... 33472119
HT-29 IC50 = 10.0 nM 8.0 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 33472119
HT-1080 IC50 = 11.0 nM 7.96 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 33472119
MCF7 IC50 = 11.0 nM 7.96 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33472119

Literature References

PubMed DOI Target Context # Activities
33472119 10.1016/j.ejmech.2020.113136 M21 5
33472119 10.1016/j.ejmech.2020.113136 Tubulin 2
33472119 10.1016/j.ejmech.2020.113136 ADMET 2
33472119 10.1016/j.ejmech.2020.113136 HT-1080 1
33472119 10.1016/j.ejmech.2020.113136 HT-29 1
33472119 10.1016/j.ejmech.2020.113136 MCF7 1
33472119 10.1016/j.ejmech.2020.113136 No relevant target 1
33472119 10.1016/j.ejmech.2020.113136 Unchecked 1
33472119 10.1016/j.ejmech.2020.113136 Tubulin beta 1

Data from ChEMBL 36 via Core Engine