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Compound Detail

CHEMBL5549999

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CN1C(=O)[C@]23CC4CCC[C@H](C=O)[C@H]4N2C(=O)[C@@]1(CO)SSSS3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5549999
Phase Preclinical
Structure Type MOL
InChI Key RCXHNHWHVSZDNG-LITFAGGISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.6
MW (Da)
1.75
ALogP
8
HBA
1
HBD
77.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N2O4S4
MW 406.58
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.32

Activity Summary

IC50 1 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.97 5.97 1060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1060.0 nM 5.97 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 38181652

Literature References

PubMed DOI Target Context # Activities
38181652 10.1016/j.ejmech.2023.116081 HCT-116 1

Data from ChEMBL 36 via Core Engine