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Compound Detail

CHEMBL4780338

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COc1cc(CN(C(=O)CSc2nc3ccccc3s2)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780338
Phase Preclinical
Structure Type MOL
InChI Key JIUOPPWSTWLDHN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

570.7
MW (Da)
5.67
ALogP
10
HBA
0
HBD
88.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N2O7S2
MW 570.69
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.34 4.34 45700.0 1
HCT-116
CHEMBL394
 IC50 4.18 4.18 65300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 45700.0 nM 4.34 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32682200
HCT-116 IC50 = 65300.0 nM 4.18 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 32682200

Literature References

PubMed DOI Target Context # Activities
32682200 10.1016/j.ejmech.2020.112618 MGC-803 1
32682200 10.1016/j.ejmech.2020.112618 HCT-116 1
32682200 10.1016/j.ejmech.2020.112618 PC-3 1

Data from ChEMBL 36 via Core Engine