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Compound Detail

CHEMBL4203569

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CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](NCc5ccccc5)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203569
Phase Preclinical
Structure Type MOL
InChI Key WODQBTKNWGXDKB-JLVIPVFCSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

577.8
MW (Da)
4.35
ALogP
7
HBA
3
HBD
108.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H47NO6
MW 577.76
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 2.58

Activity Summary

IC50 8 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.18 5.16 6600.0 2
Vero
CHEMBL391
 IC50 5.11 4.995 7800.0 2
HeLa
CHEMBL399
 IC50 5.07 5.015 8500.0 2
A549
CHEMBL392
 IC50 5.0 4.93 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 6600.0 nM 5.18 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 7200.0 nM 5.14 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 7800.0 nM 5.11 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
HeLa IC50 = 8500.0 nM 5.07 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 10000.0 nM 5.0 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 11000.0 nM 4.96 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 13100.0 nM 4.88 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
A549 IC50 = 13800.0 nM 4.86 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386

Literature References

PubMed DOI Target Context # Activities
28923386 10.1016/j.ejmech.2017.09.004 HeLa 2
28923386 10.1016/j.ejmech.2017.09.004 A549 2
28923386 10.1016/j.ejmech.2017.09.004 MCF7 2
28923386 10.1016/j.ejmech.2017.09.004 Vero 2

Data from ChEMBL 36 via Core Engine