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Compound Detail

CHEMBL3357745

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C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C#Cc1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357745
Phase Preclinical
Structure Type MOL
InChI Key NGURNONTYLZACB-XMLICAENSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
5.69
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 C28H33FO2
MW 420.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 1.33

Activity Summary

IC50 9 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.19 4.93 6440.0 2
LNCaP
CHEMBL612518
 IC50 5.02 4.925 9480.0 2
MCF7
CHEMBL387
 IC50 4.83 4.69 14700.0 2
A549
CHEMBL392
 IC50 4.6 4.6 24950.0 1
HT-29
CHEMBL384
 IC50 4.54 4.54 28580.0 1
A-431
CHEMBL614069
 IC50 4.34 4.34 45320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 6440.0 nM 5.19 Cytotoxic activity against human HeLa cells after 48 hrs by MTT assay 25456391
LNCaP IC50 = 9480.0 nM 5.02 Cytotoxic activity against human LNCAP cells after 48 hrs by MTT assay 25456391
MCF7 IC50 = 14700.0 nM 4.83 Cytotoxic activity against human MCF7 cells after 48 hrs by MTT assay 25456391
LNCaP IC50 = 14700.0 nM 4.83 Cytotoxic activity against human LNCAP cells after 24 hrs by MTT assay 25456391
HeLa IC50 = 21380.0 nM 4.67 Cytotoxic activity against human HeLa cells after 24 hrs by MTT assay 25456391
A549 IC50 = 24950.0 nM 4.6 Cytotoxic activity against human A549 cells after 48 hrs by MTT assay 25456391
MCF7 IC50 = 28400.0 nM 4.55 Cytotoxic activity against human MCF7 cells after 24 hrs by MTT assay 25456391
HT-29 IC50 = 28580.0 nM 4.54 Cytotoxic activity against human HT-29 cells after 48 hrs by MTT assay 25456391
A-431 IC50 = 45320.0 nM 4.34 Cytotoxic activity against human A431 cells after 48 hrs by MTT assay 25456391

Literature References

PubMed DOI Target Context # Activities
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
25456391 10.1016/j.bmc.2014.10.012 LNCaP 2
25456391 10.1016/j.bmc.2014.10.012 A549 2

Data from ChEMBL 36 via Core Engine