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Compound Detail

CHEMBL4780630

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COc1ccc(CN(C(=O)CSc2nc3ccccc3s2)c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780630
Phase Preclinical
Structure Type MOL
InChI Key DJXVVSHORXWVST-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
5.36
ALogP
9
HBA
1
HBD
90.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O6S2
MW 526.64
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.32

Activity Summary

IC50 10 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 7.46 7.46 35.0 2
SGC-7901
CHEMBL614909
 IC50 7.31 7.31 49.0 1
HCT-116
CHEMBL394
 IC50 6.74 6.74 182.0 2
GES1
CHEMBL4296415
 IC50 6.6 6.6 249.0 1
Tubulin
CHEMBL2095182
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1
PC-3
CHEMBL390
 IC50 5.68 5.68 2110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 35.0 nM 7.46 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32682200
MGC-803 IC50 = 35.0 nM 7.46 Cytotoxicity against human MGC-803 cells assessed as cell growth inhibition 32898763
SGC-7901 IC50 = 49.0 nM 7.31 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 32682200
HCT-116 IC50 = 182.0 nM 6.74 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 32682200
HCT-116 IC50 = 182.0 nM 6.74 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth 32898763
GES1 IC50 = 249.0 nM 6.6 Cytotoxicity against human GES1 cells assessed as reduction in cell viability in... 32682200
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of pig brain tubulin polymerization in presence of GTP by spectrophot... 32682200
Tubulin IC50 = 1900.0 nM 5.72 Inhibition of tubulin polymerization (unknown origin) 32898763
PC-3 IC50 = 2110.0 nM 5.68 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 32682200
PC-3 IC50 = 2110.0 nM 5.68 Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth 32898763

Literature References

PubMed DOI Target Context # Activities
32682200 10.1016/j.ejmech.2020.112618 MGC-803 31
32682200 10.1016/j.ejmech.2020.112618 SGC-7901 28
32682200 10.1016/j.ejmech.2020.112618 Unchecked 22
32682200 10.1016/j.ejmech.2020.112618 GES1 2
32682200 10.1016/j.ejmech.2020.112618 HCT-116 1
32682200 10.1016/j.ejmech.2020.112618 PC-3 1
32898763 10.1016/j.ejmech.2020.112762 HCT-116 1
32898763 10.1016/j.ejmech.2020.112762 PC-3 1
32898763 10.1016/j.ejmech.2020.112762 MGC-803 1
32898763 10.1016/j.ejmech.2020.112762 Tubulin 1

Data from ChEMBL 36 via Core Engine