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Compound Detail

CHEMBL5078048

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COc1cc(OC)cc(OS(=O)(=O)c2ccc(N3CCN(CC(C)C)C3=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5078048
Phase Preclinical
Structure Type MOL
InChI Key VOMJUECOHXRHMI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.37
ALogP
6
HBA
0
HBD
85.4
PSA (Ų)
0.59
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 C21H26N2O6S
MW 434.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.02

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.89 5.89 1300.0 1
HT-29
CHEMBL384
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34839998
HT-29 IC50 = 45000.0 nM 4.35 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