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Compound Detail

CHEMBL4540173

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CCCCCCC(c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O)S(=O)(=O)CCC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4540173
Phase Preclinical
Structure Type MOL
InChI Key NCUHOFMSDSXALZ-XUWUHCBVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
5.10
ALogP
8
HBA
2
HBD
117.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H36N2O6S
MW 480.63
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.28

Activity Summary

IC50 3 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.37 5.37 4250.0 1
HCT-15
CHEMBL612263
 IC50 5.13 5.13 7330.0 1
MGC-803
CHEMBL3706566
 IC50 4.8 4.8 15650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4250.0 nM 5.37 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 30677614
HCT-15 IC50 = 7330.0 nM 5.13 Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay 30677614
MGC-803 IC50 = 15650.0 nM 4.8 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