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Compound Detail

CHEMBL4214310

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COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214310
Phase Preclinical
Structure Type MOL
InChI Key UZSWNAABNAWYEC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
3.84
ALogP
9
HBA
0
HBD
127.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N2O8S
MW 496.50
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.63

Activity Summary

EC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUP-B15
CHEMBL4296498
 EC50 4.77 4.77 17121.2 1
KOPN-8
CHEMBL4296456
 EC50 4.76 4.76 17346.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUP-B15 EC50 = 17121.2 nM 4.77 Antiproliferative activity against human SUP-B15 cells after 72 hrs by CelTiter-... 29407975
KOPN-8 EC50 = 17346.9 nM 4.76 Antiproliferative activity against human KOPN8 cells after 72 hrs by CelTiter-Gl... 29407975

Literature References

PubMed DOI Target Context # Activities
29407975 10.1016/j.ejmech.2018.01.004 KOPN-8 1
29407975 10.1016/j.ejmech.2018.01.004 SEM 1
29407975 10.1016/j.ejmech.2018.01.004 SUP-B15 1
29407975 10.1016/j.ejmech.2018.01.004 UoC-B1 1
29407975 10.1016/j.ejmech.2018.01.004 HepG2 1
29407975 10.1016/j.ejmech.2018.01.004 BJ 1
29407975 10.1016/j.ejmech.2018.01.004 THLE-2 1

Data from ChEMBL 36 via Core Engine