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Compound Detail

CHEMBL5079491

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

Basic Information

ChEMBL ID CHEMBL5079491
Phase Preclinical
Structure Type MOL
InChI Key NBHVGROKPFFJJA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

562.3
MW (Da)
4.89
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22Br2N2O5S
MW 562.28
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
HT-29
CHEMBL384
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 700.0 nM 6.16 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34839998
HT-29 IC50 = 32000.0 nM 4.5 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 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