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Compound Detail

CHEMBL5090081

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CCC(C)N1CCN(c2ccc(S(=O)(=O)Oc3cc(Br)c(OC)c(Br)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5090081
Phase Preclinical
Structure Type MOL
InChI Key YPNOSWQYRFKYHL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

562.3
MW (Da)
5.03
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.44
QED
2
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 -0.77

Activity Summary

IC50 3 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.15 5.15 7100.0 1
MCF7
CHEMBL387
 IC50 4.87 4.87 13400.0 1
M21
CHEMBL614117
 IC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 7100.0 nM 5.15 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 34839998
MCF7 IC50 = 13400.0 nM 4.87 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34839998
M21 IC50 = 24100.0 nM 4.62 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