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Compound Detail

CHEMBL4452000

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C[C@H]1[C@H](N2CCN(C(=S)SCc3ccc([N+](=O)[O-])cc3)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 CHEMBL4452000
Phase Preclinical
Structure Type MOL
InChI Key VQNQQNBFDYKWMZ-DYNDHCHKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

563.7
MW (Da)
4.94
ALogP
9
HBA
0
HBD
86.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3O6S2
MW 563.74
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 0.96

Activity Summary

IC50 2 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 7.78 7.78 16.7 1
L02
CHEMBL4296457
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 16.7 nM 7.78 Cytotoxicity against human SMMC7721 cells incubated for 72 hrs by MTT assay 30852384
L02 IC50 = 170.0 nM 6.77 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