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Compound Detail

CHEMBL4752322

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COC1OC(=O)C(Cl)=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 CHEMBL4752322
Phase Preclinical
Structure Type MOL
InChI Key PEXQYVXQJRVRFD-WDYSGSNSSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

499.0
MW (Da)
2.79
ALogP
9
HBA
0
HBD
78.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H35ClN2O7
MW 499.00
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.17

Activity Summary

IC50 13 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.1 7.1 80.0 1
Unchecked
CHEMBL612545
 IC50 7.1 7.05 80.0 2
MHCC97H
CHEMBL4296470
 IC50 7.05 7.025 90.0 2
HCT-116
CHEMBL394
 IC50 7.0 7.0 100.0 1
CCD-18Co
CHEMBL4296405
 IC50 7.0 7.0 100.0 1
SMMC-7721
CHEMBL613831
 IC50 7.0 6.8467 100.0 3
Huh-7
CHEMBL614039
 IC50 6.8 6.8 160.0 1
MCF-10A
CHEMBL614321
 IC50 6.66 6.66 220.0 1
L02
CHEMBL4296457
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 80.0 nM 7.1 Cytotoxicity against human HCCLM3 cells assessed as cell viability after 48 hrs ... 33636536
MCF7 IC50 = 80.0 nM 7.1 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 33636536
MHCC97H IC50 = 90.0 nM 7.05 Cytotoxicity against human MHCC97H cells assessed as cell viability after 48 hrs... 33636536
SMMC-7721 IC50 = 100.0 nM 7.0 Cytotoxicity against human SMMC-7721 cells assessed as cell viability after 48 h... 33636536
MHCC97H IC50 = 100.0 nM 7.0 Cytotoxicity against human MHCC97H cells assessed as cell viability after 48 hrs... 33636536
Unchecked IC50 = 100.0 nM 7.0 Cytotoxicity against human HCCLM3 cells assessed as cell viability after 48 hrs ... 33636536
HCT-116 IC50 = 100.0 nM 7.0 Cytotoxicity against human HCT-116 cells assessed as cell viability after 48 hrs... 33636536
CCD-18Co IC50 = 100.0 nM 7.0 Cytotoxicity against human CCD-18C0 cells assessed as cell viability after 48 hr... 33636536
SMMC-7721 IC50 = 110.0 nM 6.96 Cytotoxicity against human SMMC-7721 cells assessed as cell viability after 48 h... 33636536
Huh-7 IC50 = 160.0 nM 6.8 Cytotoxicity against human HUH-7 cells assessed as cell viability after 48 hrs b... 33636536
MCF-10A IC50 = 220.0 nM 6.66 Cytotoxicity against human MCF-10A cells assessed as cell viability after 48 hrs... 33636536
SMMC-7721 IC50 = 260.0 nM 6.58 Cytotoxicity against human SMMC-7721 cells assessed as cell viability after 24 h... 33636536
L02 IC50 = 320.0 nM 6.5 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 15
33636536 10.1016/j.ejmech.2021.113295 MHCC97H 2
33636536 10.1016/j.ejmech.2021.113295 Unchecked 2
33636536 10.1016/j.ejmech.2021.113295 L02 1
33636536 10.1016/j.ejmech.2021.113295 Huh-7 1
33636536 10.1016/j.ejmech.2021.113295 HCT-116 1
33636536 10.1016/j.ejmech.2021.113295 CCD-18Co 1
33636536 10.1016/j.ejmech.2021.113295 MCF7 1
33636536 10.1016/j.ejmech.2021.113295 MCF-10A 1

Data from ChEMBL 36 via Core Engine