Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4799015

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(CN(C(=O)CSc2nc3ccccc3s2)c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799015
Phase Preclinical
Structure Type MOL
InChI Key WRBFNESCXQSSFA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
5.66
ALogP
8
HBA
0
HBD
70.1
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 C26H26N2O5S2
MW 510.64
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.58

Activity Summary

IC50 3 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.79 6.79 163.0 1
HCT-116
CHEMBL394
 IC50 6.37 6.37 426.0 1
PC-3
CHEMBL390
 IC50 5.07 5.07 8460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 163.0 nM 6.79 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 32682200
HCT-116 IC50 = 426.0 nM 6.37 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 32682200
PC-3 IC50 = 8460.0 nM 5.07 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