Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3357752

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357752
Phase Preclinical
Structure Type MOL
InChI Key MTWLWXDLJJATPK-KLRWXFGGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
5.56
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.49
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 C29H36O3
MW 432.60
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.55

Activity Summary

IC50 2 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.57 4.57 26700.0 1
LNCaP
CHEMBL612518
 IC50 4.32 4.32 47600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 26700.0 nM 4.57 Cytotoxic activity against human HeLa cells after 48 hrs by MTT assay 25456391
LNCaP IC50 = 47600.0 nM 4.32 Cytotoxic activity against human LNCAP 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