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Compound Detail

CHEMBL4065433

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

Basic Information

ChEMBL ID CHEMBL4065433
Phase Preclinical
Structure Type MOL
InChI Key NGUHVVWNGXBFJR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.35
ALogP
7
HBA
0
HBD
94.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O7S
MW 422.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.73

Activity Summary

IC50 3 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M21
CHEMBL614117
 IC50 7.27 7.27 54.0 1
HT-29
CHEMBL384
 IC50 7.21 7.21 62.0 1
MCF7
CHEMBL387
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M21 IC50 = 54.0 nM 7.27 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 62.0 nM 7.21 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350
MCF7 IC50 = 120.0 nM 6.92 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350

Literature References

PubMed DOI Target Context # Activities
28535350 10.1021/acs.jmedchem.7b00343 Unchecked 2
28535350 10.1021/acs.jmedchem.7b00343 MCF7 1
28535350 10.1021/acs.jmedchem.7b00343 M21 1
28535350 10.1021/acs.jmedchem.7b00343 HT-29 1

Data from ChEMBL 36 via Core Engine