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Compound Detail

CHEMBL4215133

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

Basic Information

ChEMBL ID CHEMBL4215133
Phase Preclinical
Structure Type MOL
InChI Key UUOHYKQIMQCWTJ-TTWUVOALSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
3.77
ALogP
6
HBA
0
HBD
90.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34O6
MW 466.57
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.90

Activity Summary

IC50 8 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.05 5.005 8900.0 2
HeLa
CHEMBL399
 IC50 4.91 4.82 12300.0 2
Vero
CHEMBL391
 IC50 4.89 4.88 12800.0 2
A549
CHEMBL392
 IC50 4.79 4.78 16100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 8900.0 nM 5.05 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 11000.0 nM 4.96 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 12300.0 nM 4.91 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 12800.0 nM 4.89 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
Vero IC50 = 13400.0 nM 4.87 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
A549 IC50 = 16100.0 nM 4.79 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 16900.0 nM 4.77 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 18500.0 nM 4.73 Cytotoxicity against human HeLa 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