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Compound Detail

CHEMBL5563460

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COc1cc(NS(=O)(=O)c2ccc3c(c2)c2ccc(N)cc2n3C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563460
Phase Preclinical
Structure Type MOL
InChI Key BNBSVKHILDROIY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.74
ALogP
7
HBA
2
HBD
104.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O5S
MW 441.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.81

Activity Summary

IC50 5 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.88 7.88 13.1 1
MDA-MB-231
CHEMBL400
 IC50 7.79 7.79 16.1 1
L02
CHEMBL4296457
 IC50 7.68 7.68 21.0 1
MIA PaCa-2
CHEMBL614725
 IC50 7.61 7.61 24.4 1
KB
CHEMBL398
 IC50 7.46 7.46 34.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 13.05 nM 7.88 Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in... 38781920
MDA-MB-231 IC50 = 16.11 nM 7.79 Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ... 38781920
L02 IC50 = 21.03 nM 7.68 Antiproliferation activity against human L02 cells measured after 72 hrs incubat... 38781920
MIA PaCa-2 IC50 = 24.43 nM 7.61 Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ... 38781920
KB IC50 = 34.51 nM 7.46 Antiproliferation activity against human KB cells measured after 72 hrs incubati... 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