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Compound Detail

CHEMBL4553974

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CCCCCCCCCCC(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 CHEMBL4553974
Phase Preclinical
Structure Type MOL
InChI Key KLWKUXNAVPOZIM-OBZMNYCPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

628.8
MW (Da)
7.80
ALogP
11
HBA
2
HBD
128.4
PSA (Ų)
0.10
QED
3
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H44N2O8S
MW 628.79
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 0.28

Activity Summary

IC50 3 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 5.86 5.86 1390.0 1
K562
CHEMBL385
 IC50 5.71 5.71 1960.0 1
MGC-803
CHEMBL3706566
 IC50 5.33 5.33 4660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 1390.0 nM 5.86 Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay 30677614
K562 IC50 = 1960.0 nM 5.71 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30677614
MGC-803 IC50 = 4660.0 nM 5.33 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