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Compound Detail

CHEMBL5080130

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COc1cc(OS(=O)(=O)c2ccc(N3CCN(C(C)C)C3=O)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080130
Phase Preclinical
Structure Type MOL
InChI Key HTLFYUCWSTUKRW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.13
ALogP
7
HBA
0
HBD
94.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O7S
MW 450.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.71

Activity Summary

IC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 5.09 5.09 8200.0 1
HT-29
CHEMBL384
 IC50 5.08 5.08 8300.0 1
MCF7
CHEMBL387
 IC50 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 8200.0 nM 5.09 Antiproliferative activity against human M21 cells assessed as inhibition of cel... 34839998
HT-29 IC50 = 8300.0 nM 5.08 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 34839998
MCF7 IC50 = 8900.0 nM 5.05 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 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
34839998 10.1016/j.ejmech.2021.114003 Cytochrome P450 1A1 1

Data from ChEMBL 36 via Core Engine