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Compound Detail

CHEMBL3357749

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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#Cc1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357749
Phase Preclinical
Structure Type MOL
InChI Key VJQCGWVGTXPQSA-HOTRCDKTSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
6.57
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.37
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 C29H33F3O2
MW 470.58
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 1.29

Activity Summary

IC50 14 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.75 5.565 1780.0 2
HeLa
CHEMBL399
 IC50 5.42 5.14 3850.0 2
MCF7
CHEMBL387
 IC50 5.36 5.115 4420.0 2
LNCaP
CHEMBL612518
 IC50 5.26 5.18 5440.0 2
A549
CHEMBL392
 IC50 5.2 5.0 6300.0 2
HT-29
CHEMBL384
 IC50 5.01 4.81 9870.0 2
HepG2
CHEMBL395
 IC50 4.9 4.66 12640.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 1780.0 nM 5.75 Cytotoxic activity against human A431 cells after 48 hrs by MTT assay 25456391
HeLa IC50 = 3850.0 nM 5.42 Cytotoxic activity against human HeLa cells after 48 hrs by MTT assay 25456391
A-431 IC50 = 4210.0 nM 5.38 Cytotoxic activity against human A431 cells after 24 hrs by MTT assay 25456391
MCF7 IC50 = 4420.0 nM 5.36 Cytotoxic activity against human MCF7 cells after 48 hrs by MTT assay 25456391
LNCaP IC50 = 5440.0 nM 5.26 Cytotoxic activity against human LNCAP cells after 48 hrs by MTT assay 25456391
A549 IC50 = 6300.0 nM 5.2 Cytotoxic activity against human A549 cells after 48 hrs by MTT assay 25456391
LNCaP IC50 = 7900.0 nM 5.1 Cytotoxic activity against human LNCAP cells after 24 hrs by MTT assay 25456391
HT-29 IC50 = 9870.0 nM 5.01 Cytotoxic activity against human HT-29 cells after 48 hrs by MTT assay 25456391
HepG2 IC50 = 12640.0 nM 4.9 Cytotoxic activity against human HepG2 cells after 48 hrs by MTT assay 25456391
MCF7 IC50 = 13480.0 nM 4.87 Cytotoxic activity against human MCF7 cells after 24 hrs by MTT assay 25456391
HeLa IC50 = 13750.0 nM 4.86 Cytotoxic activity against human HeLa cells after 24 hrs by MTT assay 25456391
A549 IC50 = 15770.0 nM 4.8 Cytotoxic activity against human A549 cells after 24 hrs by MTT assay 25456391
HT-29 IC50 = 24560.0 nM 4.61 Cytotoxic activity against human HT-29 cells after 24 hrs by MTT assay 25456391
HepG2 IC50 = 38420.0 nM 4.42 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 Molecular identity unknown 4
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

Data from ChEMBL 36 via Core Engine