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Compound Detail

CHEMBL4589953

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

Basic Information

ChEMBL ID CHEMBL4589953
Phase Preclinical
Structure Type MOL
InChI Key CKERRBVVVJMTHU-KBWMUOTDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

504.7
MW (Da)
7.98
ALogP
7
HBA
2
HBD
83.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H44N2O4S
MW 504.74
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 0.34

Activity Summary

IC50 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 5.32 5.32 4750.0 1
K562
CHEMBL385
 IC50 5.26 5.26 5490.0 1
MGC-803
CHEMBL3706566
 IC50 5.05 5.05 8910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 4750.0 nM 5.32 Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay 30677614
K562 IC50 = 5490.0 nM 5.26 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30677614
MGC-803 IC50 = 8910.0 nM 5.05 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