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Compound Detail

CHEMBL2323924

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COc1cc(C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323924
Phase Preclinical
Structure Type MOL
InChI Key LVNLQAYTRDUBEW-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
4.35
ALogP
5
HBA
1
HBD
73.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F3N2O4
MW 406.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.28

Activity Summary

IC50 8 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 7.33 7.33 47.0 1
PPC-1
CHEMBL1626502
 IC50 7.13 7.13 74.0 1
PC-3
CHEMBL390
 IC50 7.03 7.03 93.0 1
MDA-MB-435
CHEMBL614697
 IC50 6.92 6.92 120.0 1
A-375
CHEMBL613859
 IC50 6.91 6.91 123.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.84 6.8 143.0 2
DU-145
CHEMBL613508
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 47.0 nM 7.33 Cytotoxicity against human LNCAP cells assessed as growth inhibition after 96 hr... 23547728
PPC-1 IC50 = 74.0 nM 7.13 Cytotoxicity against human PPC1 cells assessed as growth inhibition after 96 hrs... 23547728
PC-3 IC50 = 93.0 nM 7.03 Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs ... 23547728
MDA-MB-435 IC50 = 120.0 nM 6.92 Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... 23547728
A-375 IC50 = 123.0 nM 6.91 Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs... 23547728
NON-PROTEIN TARGET IC50 = 143.0 nM 6.84 Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 hr... 23547728
NON-PROTEIN TARGET IC50 = 175.0 nM 6.76 Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti... 23547728
DU-145 IC50 = 210.0 nM 6.68 Cytotoxicity against human DU145 cells assessed as growth inhibition after 96 hr... 23547728

Literature References

PubMed DOI Target Context # Activities
23547728 10.1021/jm4001117 PC-3 3
23547728 10.1021/jm4001117 NON-PROTEIN TARGET 2
23547728 10.1021/jm4001117 Unchecked 1
23547728 10.1021/jm4001117 MDA-MB-435 1
23547728 10.1021/jm4001117 A-375 1
23547728 10.1021/jm4001117 DU-145 1
23547728 10.1021/jm4001117 PPC-1 1
23547728 10.1021/jm4001117 LNCaP 1

Data from ChEMBL 36 via Core Engine