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Compound Detail

CHEMBL4776920

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COc1ccc(CN(C(=O)CSc2nc3c(C)cccc3s2)c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776920
Phase Preclinical
Structure Type MOL
InChI Key AKRDPCUTSWQZAN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

540.7
MW (Da)
5.67
ALogP
9
HBA
1
HBD
90.3
PSA (Ų)
0.26
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 C27H28N2O6S2
MW 540.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.31 6.31 493.0 1
HCT-116
CHEMBL394
 IC50 6.07 6.07 852.0 1
PC-3
CHEMBL390
 IC50 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 493.0 nM 6.31 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32682200
HCT-116 IC50 = 852.0 nM 6.07 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 32682200
PC-3 IC50 = 12300.0 nM 4.91 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 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