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Compound Detail

CHEMBL4218090

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CNc1ccccc1C(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218090
Phase Preclinical
Structure Type MOL
InChI Key VWXBEHBQXHOQHW-VJTVOSIRSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

603.8
MW (Da)
5.26
ALogP
8
HBA
2
HBD
114.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H45NO7
MW 603.76
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 2.72

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.0 5.9 1000.0 2
Vero
CHEMBL391
 IC50 5.92 5.86 1200.0 2
HeLa
CHEMBL399
 IC50 5.8 5.59 1600.0 2
A549
CHEMBL392
 IC50 5.43 5.38 3700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1000.0 nM 6.0 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 1200.0 nM 5.92 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
HeLa IC50 = 1600.0 nM 5.8 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 1600.0 nM 5.8 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 1600.0 nM 5.8 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
A549 IC50 = 3700.0 nM 5.43 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 4200.0 nM 5.38 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 4700.0 nM 5.33 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 3
28923386 10.1016/j.ejmech.2017.09.004 A549 3
28923386 10.1016/j.ejmech.2017.09.004 MCF7 3
28923386 10.1016/j.ejmech.2017.09.004 Vero 2

Data from ChEMBL 36 via Core Engine