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Compound Detail

CHEMBL5562098

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COc1ccc(NS(=O)(=O)c2ccc3c(c2)c2ccc(O)cc2n3C)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5562098
Phase Preclinical
Structure Type MOL
InChI Key OKNWIHOMUNHKCD-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.86
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O5S
MW 412.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

IC50 5 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.39 7.39 40.5 1
MIA PaCa-2
CHEMBL614725
 IC50 7.28 7.28 52.8 1
L02
CHEMBL4296457
 IC50 7.26 7.26 54.4 1
KB
CHEMBL398
 IC50 7.1 7.1 78.8 1
MDA-MB-231
CHEMBL400
 IC50 7.08 7.08 82.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 40.54 nM 7.39 Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in... 38781920
MIA PaCa-2 IC50 = 52.79 nM 7.28 Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ... 38781920
L02 IC50 = 54.41 nM 7.26 Antiproliferation activity against human L02 cells measured after 72 hrs incubat... 38781920
KB IC50 = 78.77 nM 7.1 Antiproliferation activity against human KB cells measured after 72 hrs incubati... 38781920
MDA-MB-231 IC50 = 82.76 nM 7.08 Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ... 38781920

Literature References

PubMed DOI Target Context # Activities
38781920 10.1016/j.ejmech.2024.116509 MDA-MB-231 1
38781920 10.1016/j.ejmech.2024.116509 MIA PaCa-2 1
38781920 10.1016/j.ejmech.2024.116509 NCI-H460 1
38781920 10.1016/j.ejmech.2024.116509 KB 1
38781920 10.1016/j.ejmech.2024.116509 L02 1

Data from ChEMBL 36 via Core Engine