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Compound Detail

CHEMBL5091347

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COc1c(Br)cc(OS(=O)(=O)c2ccc(N3CCN(C(C)C)C3=O)cc2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5091347
Phase Preclinical
Structure Type MOL
InChI Key WDVCAYYWYKZFHH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

548.2
MW (Da)
4.64
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20Br2N2O5S
MW 548.25
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

IC50 3 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.28 5.28 5300.0 1
MCF7
CHEMBL387
 IC50 5.21 5.21 6100.0 1
M21
CHEMBL614117
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 5300.0 nM 5.28 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 34839998
MCF7 IC50 = 6100.0 nM 5.21 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34839998
M21 IC50 = 6800.0 nM 5.17 Antiproliferative activity against human M21 cells assessed as inhibition of cel... 34839998

Literature References

PubMed DOI Target Context # Activities
34839998 10.1016/j.ejmech.2021.114003 Unchecked 2
34839998 10.1016/j.ejmech.2021.114003 HT-29 1
34839998 10.1016/j.ejmech.2021.114003 M21 1
34839998 10.1016/j.ejmech.2021.114003 MCF7 1

Data from ChEMBL 36 via Core Engine