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Compound Detail

CHEMBL3357747

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Cc1cc(C)c(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)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357747
Phase Preclinical
Structure Type MOL
InChI Key NOALELKEVOCFMK-ARELAXEVSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

444.7
MW (Da)
6.47
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40O2
MW 444.66
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 1.61

Activity Summary

IC50 7 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.11 4.76 7780.0 2
A-431
CHEMBL614069
 IC50 4.9 4.655 12460.0 2
HeLa
CHEMBL399
 IC50 4.49 4.49 32400.0 1
LNCaP
CHEMBL612518
 IC50 4.33 4.33 46200.0 1
HepG2
CHEMBL395
 IC50 4.31 4.31 48560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 7780.0 nM 5.11 Cytotoxic activity against human MCF7 cells after 48 hrs by MTT assay 25456391
A-431 IC50 = 12460.0 nM 4.9 Cytotoxic activity against human A431 cells after 48 hrs by MTT assay 25456391
HeLa IC50 = 32400.0 nM 4.49 Cytotoxic activity against human HeLa cells after 48 hrs by MTT assay 25456391
MCF7 IC50 = 39000.0 nM 4.41 Cytotoxic activity against human MCF7 cells after 24 hrs by MTT assay 25456391
A-431 IC50 = 39310.0 nM 4.41 Cytotoxic activity against human A431 cells after 24 hrs by MTT assay 25456391
LNCaP IC50 = 46200.0 nM 4.33 Cytotoxic activity against human LNCAP cells after 48 hrs by MTT assay 25456391
HepG2 IC50 = 48560.0 nM 4.31 Cytotoxic activity against human HepG2 cells after 48 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