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Compound Detail

CHEMBL4758529

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C[C@H]1[C@H](N2CCN(C3=C(Br)C(=O)OC3OC3CC4CCC3(C)C4(C)C)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 CHEMBL4758529
Phase Preclinical
Structure Type MOL
InChI Key HIONSTJUXHZTDZ-GARYJAJXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

665.7
MW (Da)
5.53
ALogP
9
HBA
0
HBD
78.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H49BrN2O7
MW 665.67
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 2.08

Activity Summary

IC50 2 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L02
CHEMBL4296457
 IC50 6.32 6.32 480.0 1
SMMC-7721
CHEMBL613831
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 480.0 nM 6.32 Cytotoxicity against human SMMC-7721 cells assessed as cell viability after 24 h... 33636536
L02 IC50 = 480.0 nM 6.32 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