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Compound Detail

CHEMBL4292064

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O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4292064
Phase Preclinical
Structure Type MOL
InChI Key MJTWKFWUMJKUHH-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.3
MW (Da)
2.54
ALogP
5
HBA
1
HBD
88.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16BrN3O4S
MW 450.31
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.78

Activity Summary

IC50 5 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.92 4.92 11890.0 1
HCT-116
CHEMBL394
 IC50 4.82 4.82 15290.0 1
Unchecked
CHEMBL612545
 IC50 4.53 4.53 29400.0 1
MCF7
CHEMBL387
 IC50 4.35 4.35 44820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 11890.0 nM 4.92 Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay 30096580
HCT-116 IC50 = 15290.0 nM 4.82 Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay 30096580
Unchecked IC50 = 29400.0 nM 4.53 Cytotoxicity against human Caco cells after 24 hrs by SRB assay 30096580
MCF7 IC50 = 44820.0 nM 4.35 Cytotoxicity against human MCF7 cells after 24 hrs by SRB assay 30096580

Literature References

PubMed DOI Target Context # Activities
30096580 10.1016/j.ejmech.2018.06.061 WI-38 1
30096580 10.1016/j.ejmech.2018.06.061 MCF7 1
30096580 10.1016/j.ejmech.2018.06.061 Unchecked 1
30096580 10.1016/j.ejmech.2018.06.061 HCT-116 1
30096580 10.1016/j.ejmech.2018.06.061 HepG2 1

Data from ChEMBL 36 via Core Engine