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Compound Detail

CHEMBL4291063

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C/C(=N\NC(=S)N1CCOCC1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291063
Phase Preclinical
Structure Type MOL
InChI Key KMNKFFIKGKGGEX-GXDHUFHOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
1.32
ALogP
4
HBA
2
HBD
57.1
PSA (Ų)
0.49
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 C13H17N3O2S
MW 279.37
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.57

Activity Summary

IC50 2 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.95 4.95 11170.0 1
MCF7
CHEMBL387
 IC50 4.31 4.31 49230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 11170.0 nM 4.95 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 30108734
MCF7 IC50 = 49230.0 nM 4.31 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30108734

Literature References

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

Data from ChEMBL 36 via Core Engine