Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5088244

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(OC)cc(OS(=O)(=O)c2ccc(N3CCN(C(C)C)C3=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088244
Phase Preclinical
Structure Type MOL
InChI Key MTKUNNWRLIUDEN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.12
ALogP
6
HBA
0
HBD
85.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O6S
MW 420.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.84

Activity Summary

IC50 3 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.75 4.75 18000.0 1
M21
CHEMBL614117
 IC50 4.66 4.66 22000.0 1
MCF7
CHEMBL387
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 34839998
M21 IC50 = 22000.0 nM 4.66 Antiproliferative activity against human M21 cells assessed as inhibition of cel... 34839998
MCF7 IC50 = 41000.0 nM 4.39 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

Data from ChEMBL 36 via Core Engine