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Compound Detail

CHEMBL4581720

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CCCCCCCCCCCCCCCCCCSC(=S)N1CCN([C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4581720
Phase Preclinical
Structure Type MOL
InChI Key WPVVWGONLQKQIH-JAMXWWDDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

681.1
MW (Da)
10.09
ALogP
7
HBA
0
HBD
43.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H68N2O4S2
MW 681.11
Aromatic Rings 0
Heavy Atoms 46
NP-Likeness 1.19

Activity Summary

IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 7.8 7.8 16.0 1
L02
CHEMBL4296457
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 16.0 nM 7.8 Cytotoxicity against human SMMC7721 cells incubated for 72 hrs by MTT assay 30852384
L02 IC50 = 130.0 nM 6.89 Cytotoxicity against human L02 cells incubated for 72 hrs by MTT assay 30852384

Literature References

PubMed DOI Target Context # Activities
30852384 10.1016/j.ejmech.2019.02.071 SMMC-7721 1
30852384 10.1016/j.ejmech.2019.02.071 L02 1

Data from ChEMBL 36 via Core Engine