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Compound Detail

CHEMBL3781878

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CC(C)(C)NS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781878
Phase Preclinical
Structure Type MOL
InChI Key UQNKRMQPSRZYSF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

467.7
MW (Da)
5.61
ALogP
4
HBA
3
HBD
70.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3O2S
MW 467.68
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3.4 nM 8.47 Antiferroptotic activity in human IMR32 neuroblastoma cells assessed as inhibiti... 26696014

Literature References

PubMed DOI Target Context # Activities
26696014 10.1021/acs.jmedchem.5b01641 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine