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Compound Detail

CHEMBL4527771

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CCCCCCCCCCCCC(SC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4527771
Phase Preclinical
Structure Type MOL
InChI Key WAUKOXUIIFGUHK-YEXGBYCNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

656.8
MW (Da)
8.58
ALogP
11
HBA
2
HBD
128.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H48N2O8S
MW 656.84
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 0.27

Activity Summary

IC50 3 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.36 5.36 4410.0 1
HCT-15
CHEMBL612263
 IC50 5.27 5.27 5420.0 1
MGC-803
CHEMBL3706566
 IC50 5.12 5.12 7590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4410.0 nM 5.36 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30677614
HCT-15 IC50 = 5420.0 nM 5.27 Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay 30677614
MGC-803 IC50 = 7590.0 nM 5.12 Cytotoxicity against human MGC803 cells after 72 hrs by MTT assay 30677614

Literature References

PubMed DOI Target Context # Activities
30677614 10.1016/j.ejmech.2019.01.005 Unchecked 2
30677614 10.1016/j.ejmech.2019.01.005 HCT-15 1
30677614 10.1016/j.ejmech.2019.01.005 MGC-803 1
30677614 10.1016/j.ejmech.2019.01.005 K562 1

Data from ChEMBL 36 via Core Engine