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Compound Detail

CHEMBL4798353

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CC(C)=C1C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3Br)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798353
Phase Preclinical
Structure Type MOL
InChI Key LVOINJWONMUWBO-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

407.3
MW (Da)
4.00
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15BrN2O3S
MW 407.29
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.18

Activity Summary

IC50 6 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.6 7.485 25.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.6 7.5 25.0 2
HL-60
CHEMBL383
 IC50 5.82 5.82 1520.0 1
WI-38
CHEMBL614391
 IC50 4.07 4.07 84420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 25.0 nM 7.6 Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by pep... 32883643
Bromodomain-containing protein 2 IC50 = 25.0 nM 7.6 Inhibition of BRD2 BD2 (unknown origin) preincubated for 15 mins followed by pep... 32883643
Bromodomain-containing protein 2 IC50 = 40.0 nM 7.4 Inhibition of BRD2 BD1 (unknown origin) preincubated for 15 mins followed by pep... 32883643
Bromodomain-containing protein 4 IC50 = 43.0 nM 7.37 Inhibition of BRD4 BD2 (unknown origin) preincubated for 15 mins followed by pep... 32883643
HL-60 IC50 = 1520.0 nM 5.82 Antiproliferative activity against human HL60 cells incubated for 72 hrs by CCK8... 32883643
WI-38 IC50 = 84420.0 nM 4.07 Antiproliferative activity against human WI-38 cells incubated for 72 hrs by MTT... 32883643

Literature References

PubMed DOI Target Context # Activities
32883643 10.1016/j.ejmech.2020.112780 Bromodomain-containing protein 4 3
32883643 10.1016/j.ejmech.2020.112780 Bromodomain-containing protein 2 2
32883643 10.1016/j.ejmech.2020.112780 HL-60 1
32883643 10.1016/j.ejmech.2020.112780 HT-29 1
32883643 10.1016/j.ejmech.2020.112780 WI-38 1

Data from ChEMBL 36 via Core Engine