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Compound Detail

CHEMBL4545319

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CCOC(=O)COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2[nH]c3ccccc3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4545319
Phase Preclinical
Structure Type MOL
InChI Key DCZIRZUEAAPZBZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
4.37
ALogP
5
HBA
2
HBD
97.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O5S
MW 438.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.02

Activity Summary

IC50 3 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.62 4.62 23700.0 1
A549
CHEMBL392
 IC50 4.15 4.15 70700.0 1
A-375
CHEMBL613859
 IC50 4.15 4.15 70700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 23700.0 nM 4.62 Inhibition of recombinant N-terminal GST-tagged human BRAF (433-726 residues) ex... 31252285
A549 IC50 = 70700.0 nM 4.15 Antiproliferative activity against human A549 cells assessed as cell viability i... 31252285
A-375 IC50 = 70700.0 nM 4.15 Antiproliferative activity against human A375 cells assessed as cell viability i... 31252285

Literature References

PubMed DOI Target Context # Activities
31252285 10.1016/j.ejmech.2019.06.027 Unchecked 3
31252285 10.1016/j.ejmech.2019.06.027 HEK293 1
31252285 10.1016/j.ejmech.2019.06.027 A549 1
31252285 10.1016/j.ejmech.2019.06.027 A-375 1
31252285 10.1016/j.ejmech.2019.06.027 HL-60 1

Data from ChEMBL 36 via Core Engine