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Compound Detail

CHEMBL4543337

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CCCCCCCCCCSC(CCCCCCCCCC)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4543337
Phase Preclinical
Structure Type MOL
InChI Key ULCFZQZEJREMMP-BMFSDILLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

574.9
MW (Da)
10.08
ALogP
7
HBA
2
HBD
83.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H54N2O4S
MW 574.87
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 0.28

Activity Summary

IC50 2 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 4.45 4.45 35180.0 1
K562
CHEMBL385
 IC50 4.39 4.39 40270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 35180.0 nM 4.45 Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay 30677614
K562 IC50 = 40270.0 nM 4.39 Cytotoxicity against human K562 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