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Compound Detail

CHEMBL4214591

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CO[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]132
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214591
Phase Preclinical
Structure Type MOL
InChI Key QUHUEBBKVLBNDN-OBCSTTLTSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
4.01
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40O6
MW 484.63
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.73

Activity Summary

IC50 8 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 6.05 5.935 900.0 2
MCF7
CHEMBL387
 IC50 5.96 5.865 1100.0 2
HeLa
CHEMBL399
 IC50 5.68 5.55 2100.0 2
A549
CHEMBL392
 IC50 5.4 5.38 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 900.0 nM 6.05 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
MCF7 IC50 = 1100.0 nM 5.96 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 1500.0 nM 5.82 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
MCF7 IC50 = 1700.0 nM 5.77 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 2100.0 nM 5.68 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 3800.0 nM 5.42 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 4000.0 nM 5.4 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 4400.0 nM 5.36 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