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Compound Detail

CHEMBL4590949

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CCCCCCCCC(SC(=O)c1ccc(C(F)(F)F)cc1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4590949
Phase Preclinical
Structure Type MOL
InChI Key WEYZQVXWBKOPDU-WXGDAXOSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

578.6
MW (Da)
8.01
ALogP
8
HBA
2
HBD
100.7
PSA (Ų)
0.15
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 C29H33F3N2O5S
MW 578.65
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.01

Activity Summary

IC50 3 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 5.42 5.42 3820.0 1
K562
CHEMBL385
 IC50 5.35 5.35 4450.0 1
MGC-803
CHEMBL3706566
 IC50 5.2 5.2 6340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 3820.0 nM 5.42 Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay 30677614
K562 IC50 = 4450.0 nM 5.35 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30677614
MGC-803 IC50 = 6340.0 nM 5.2 Cytotoxicity against human MGC803 cells after 72 hrs by MTT assay 30677614

Literature References

PubMed DOI Target Context # Activities
30677614 10.1016/j.ejmech.2019.01.005 Unchecked 2
30677614 10.1016/j.ejmech.2019.01.005 HCT-15 1
30677614 10.1016/j.ejmech.2019.01.005 MGC-803 1
30677614 10.1016/j.ejmech.2019.01.005 K562 1

Data from ChEMBL 36 via Core Engine