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Compound Detail

CHEMBL4585496

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

Basic Information

ChEMBL ID CHEMBL4585496
Phase Preclinical
Structure Type MOL
InChI Key IXJKSQSDARCOAV-VCNVVWDHSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

462.7
MW (Da)
6.81
ALogP
7
HBA
2
HBD
83.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H38N2O4S
MW 462.66
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.37

Activity Summary

IC50 9 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 6.09 6.09 820.0 1
K562
CHEMBL385
 IC50 6.0 6.0 1000.0 1
MGC-803
CHEMBL3706566
 IC50 5.87 5.87 1350.0 1
Bel7402/5-FU
CHEMBL4483230
 IC50 5.54 5.54 2920.0 1
Unchecked
CHEMBL612545
 IC50 5.35 5.35 4470.0 1
A549/TR
CHEMBL4483226
 IC50 5.34 5.34 4520.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 4.73 4.73 18470.0 1
A549
CHEMBL392
 IC50 4.61 4.61 24340.0 1
MCF7
CHEMBL387
 IC50 4.41 4.41 38650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 820.0 nM 6.09 Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay 30677614
K562 IC50 = 1000.0 nM 6.0 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30677614
MGC-803 IC50 = 1350.0 nM 5.87 Cytotoxicity against human MGC803 cells after 72 hrs by MTT assay 30677614
Bel7402/5-FU IC50 = 2920.0 nM 5.54 Cytotoxicity against human Bel7402/5-FU cells after 72 hrs by MTT assay 30677614
Unchecked IC50 = 4470.0 nM 5.35 Cytotoxicity against human Bel7042 cells after 72 hrs by MTT assay 30677614
A549/TR IC50 = 4520.0 nM 5.34 Cytotoxicity against human A549/TAX cells after 72 hrs by MTT assay 30677614
NCI/ADR-RES IC50 = 18470.0 nM 4.73 Cytotoxicity against human MCF7/ADR cells after 72 hrs by MTT assay 30677614
A549 IC50 = 24340.0 nM 4.61 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30677614
MCF7 IC50 = 38650.0 nM 4.41 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30677614

Literature References

PubMed DOI Target Context # Activities
30677614 10.1016/j.ejmech.2019.01.005 Unchecked 6
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
30677614 10.1016/j.ejmech.2019.01.005 Bel7402/5-FU 1
30677614 10.1016/j.ejmech.2019.01.005 MCF7 1
30677614 10.1016/j.ejmech.2019.01.005 NCI/ADR-RES 1
30677614 10.1016/j.ejmech.2019.01.005 A549 1
30677614 10.1016/j.ejmech.2019.01.005 A549/TR 1

Data from ChEMBL 36 via Core Engine