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Compound Detail

CHEMBL3357748

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COc1ccc(C#CC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357748
Phase Preclinical
Structure Type MOL
InChI Key FOQXMIFUGIKEKX-OKMOXQSWSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
5.86
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38O3
MW 446.63
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 1.57

Activity Summary

IC50 12 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 4.86 4.61 13670.0 2
MCF7
CHEMBL387
 IC50 4.73 4.545 18800.0 2
HT-29
CHEMBL384
 IC50 4.64 4.48 22680.0 2
HeLa
CHEMBL399
 IC50 4.63 4.63 23570.0 1
A549
CHEMBL392
 IC50 4.52 4.435 30470.0 2
LNCaP
CHEMBL612518
 IC50 4.51 4.445 30800.0 2
HepG2
CHEMBL395
 IC50 4.34 4.34 45700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 13670.0 nM 4.86 Cytotoxic activity against human A431 cells after 48 hrs by MTT assay 25456391
MCF7 IC50 = 18800.0 nM 4.73 Cytotoxic activity against human MCF7 cells after 48 hrs by MTT assay 25456391
HT-29 IC50 = 22680.0 nM 4.64 Cytotoxic activity against human HT-29 cells after 48 hrs by MTT assay 25456391
HeLa IC50 = 23570.0 nM 4.63 Cytotoxic activity against human HeLa cells after 48 hrs by MTT assay 25456391
A549 IC50 = 30470.0 nM 4.52 Cytotoxic activity against human A549 cells after 48 hrs by MTT assay 25456391
LNCaP IC50 = 30800.0 nM 4.51 Cytotoxic activity against human LNCAP cells after 48 hrs by MTT assay 25456391
LNCaP IC50 = 41700.0 nM 4.38 Cytotoxic activity against human LNCAP cells after 24 hrs by MTT assay 25456391
MCF7 IC50 = 44150.0 nM 4.36 Cytotoxic activity against human MCF7 cells after 24 hrs by MTT assay 25456391
A-431 IC50 = 44120.0 nM 4.36 Cytotoxic activity against human A431 cells after 24 hrs by MTT assay 25456391
A549 IC50 = 44300.0 nM 4.35 Cytotoxic activity against human A549 cells after 24 hrs by MTT assay 25456391
HepG2 IC50 = 45700.0 nM 4.34 Cytotoxic activity against human HepG2 cells after 48 hrs by MTT assay 25456391
HT-29 IC50 = 48350.0 nM 4.32 Cytotoxic activity against human HT-29 cells after 24 hrs by MTT assay 25456391

Literature References

PubMed DOI Target Context # Activities
25456391 10.1016/j.bmc.2014.10.012 LNCaP 2
25456391 10.1016/j.bmc.2014.10.012 A549 2
25456391 10.1016/j.bmc.2014.10.012 MCF7 2
25456391 10.1016/j.bmc.2014.10.012 HeLa 2
25456391 10.1016/j.bmc.2014.10.012 A-431 2
25456391 10.1016/j.bmc.2014.10.012 HepG2 2
25456391 10.1016/j.bmc.2014.10.012 HT-29 2

Data from ChEMBL 36 via Core Engine