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Compound Detail

CHEMBL4290447

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C/C(=N\NC(=S)N1CCOCC1)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290447
Phase Preclinical
Structure Type MOL
InChI Key JYYPGQQKLWVGCP-OQLLNIDSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

313.8
MW (Da)
1.98
ALogP
4
HBA
2
HBD
57.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16ClN3O2S
MW 313.81
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.76

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.51 5.51 3060.0 1
MCF7
CHEMBL387
 IC50 4.54 4.54 29150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 3060.0 nM 5.51 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 30108734
MCF7 IC50 = 29150.0 nM 4.54 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30108734

Literature References

PubMed DOI Target Context # Activities
30108734 10.1039/C7MD00353F MGC-803 1
30108734 10.1039/C7MD00353F MCF7 1
30108734 10.1039/C7MD00353F SMMC-7721 1

Data from ChEMBL 36 via Core Engine