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Compound Detail

CHEMBL4796594

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CCOC1OC(=O)C(Br)=C1N1CCN([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 CHEMBL4796594
Phase Preclinical
Structure Type MOL
InChI Key MFHZYMVRTYDKHQ-KCEZZVJASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

557.5
MW (Da)
3.34
ALogP
9
HBA
0
HBD
78.9
PSA (Ų)
0.38
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 C25H37BrN2O7
MW 557.48
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.04

Activity Summary

IC50 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 6.37 6.37 430.0 1
L02
CHEMBL4296457
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 430.0 nM 6.37 Cytotoxicity against human SMMC-7721 cells assessed as cell viability after 24 h... 33636536
L02 IC50 = 500.0 nM 6.3 Cytotoxicity against human L02 cells assessed as cell viability after 24 hrs by ... 33636536

Literature References

PubMed DOI Target Context # Activities
33636536 10.1016/j.ejmech.2021.113295 SMMC-7721 1
33636536 10.1016/j.ejmech.2021.113295 L02 1

Data from ChEMBL 36 via Core Engine