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Compound Detail

CHEMBL4437325

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C[C@H]1[C@H](N2CCN(C(=S)SCc3ccc4ccccc4c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437325
Phase Preclinical
Structure Type MOL
InChI Key BQDFPDPJFNSHLB-VEZNWBOKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

568.8
MW (Da)
6.18
ALogP
7
HBA
0
HBD
43.4
PSA (Ų)
0.32
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 C31H40N2O4S2
MW 568.81
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 1.14

Activity Summary

IC50 2 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 7.61 7.61 24.3 1
L02
CHEMBL4296457
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 24.3 nM 7.61 Cytotoxicity against human SMMC7721 cells incubated for 72 hrs by MTT assay 30852384
L02 IC50 = 160.0 nM 6.8 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