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Compound Detail

CHEMBL4202923

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C=CCOC(=O)/C(CO)=C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202923
Phase Preclinical
Structure Type MOL
InChI Key STGCGLWJJOCSFH-CLKNJTNQSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

510.7
MW (Da)
4.32
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H42O6
MW 510.67
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.91

Activity Summary

IC50 8 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 5.66 5.495 2200.0 2
MCF7
CHEMBL387
 IC50 5.62 5.62 2400.0 2
HeLa
CHEMBL399
 IC50 5.38 5.265 4200.0 2
A549
CHEMBL392
 IC50 5.1 5.09 7900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 2200.0 nM 5.66 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
MCF7 IC50 = 2400.0 nM 5.62 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 2400.0 nM 5.62 Cytotoxicity against human MCF7 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
Vero IC50 = 4700.0 nM 5.33 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
HeLa IC50 = 7100.0 nM 5.15 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 7900.0 nM 5.1 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 8300.0 nM 5.08 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