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Compound Detail

CHEMBL4436781

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Cc1ccc(CSC(=S)N2CCN([C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436781
Phase Preclinical
Structure Type MOL
InChI Key JMURJNJGQWBKDV-WQDFWOKWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

532.8
MW (Da)
5.34
ALogP
7
HBA
0
HBD
43.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H40N2O4S2
MW 532.77
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 1.21

Activity Summary

IC50 2 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 7.99 7.99 10.2 1
L02
CHEMBL4296457
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 10.2 nM 7.99 Cytotoxicity against human SMMC7721 cells incubated for 72 hrs by MTT assay 30852384
L02 IC50 = 230.0 nM 6.64 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