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Compound Detail

CHEMBL3352870

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C#Cc1cccc(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)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3352870
Phase Preclinical
Structure Type MOL
InChI Key KOZIKKSNSACFIK-RUVHYARKSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
5.53
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.47
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 C30H34O2
MW 426.60
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.42

Activity Summary

IC50 9 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.82 5.565 1520.0 2
MCF7
CHEMBL387
 IC50 5.29 5.12 5150.0 2
LNCaP
CHEMBL612518
 IC50 4.77 4.745 16850.0 2
HepG2
CHEMBL395
 IC50 4.75 4.56 17850.0 2
A549
CHEMBL392
 IC50 4.7 4.7 20200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 1520.0 nM 5.82 Cytotoxic activity against human A431 cells after 48 hrs by MTT assay 25456391
A-431 IC50 = 4850.0 nM 5.31 Cytotoxic activity against human A431 cells after 24 hrs by MTT assay 25456391
MCF7 IC50 = 5150.0 nM 5.29 Cytotoxic activity against human MCF7 cells after 48 hrs by MTT assay 25456391
MCF7 IC50 = 11250.0 nM 4.95 Cytotoxic activity against human MCF7 cells after 24 hrs by MTT assay 25456391
LNCaP IC50 = 16850.0 nM 4.77 Cytotoxic activity against human LNCAP cells after 48 hrs by MTT assay 25456391
HepG2 IC50 = 17850.0 nM 4.75 Cytotoxic activity against human HepG2 cells after 48 hrs by MTT assay 25456391
LNCaP IC50 = 19100.0 nM 4.72 Cytotoxic activity against human LNCAP cells after 24 hrs by MTT assay 25456391
A549 IC50 = 20200.0 nM 4.7 Cytotoxic activity against human A549 cells after 48 hrs by MTT assay 25456391
HepG2 IC50 = 42570.0 nM 4.37 Cytotoxic activity against human HepG2 cells after 24 hrs by MTT assay 25456391

Literature References

PubMed DOI Target Context # Activities
25456391 10.1016/j.bmc.2014.10.012 LNCaP 3
25456391 10.1016/j.bmc.2014.10.012 MCF7 3
25456391 10.1016/j.bmc.2014.10.012 HeLa 3
25456391 10.1016/j.bmc.2014.10.012 A-431 3
25456391 10.1016/j.bmc.2014.10.012 A549 2
25456391 10.1016/j.bmc.2014.10.012 HepG2 2
25456391 10.1016/j.bmc.2014.10.012 HT-29 2
25456391 10.1016/j.bmc.2014.10.012 Molecular identity unknown 2

Data from ChEMBL 36 via Core Engine