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Compound Detail

CHEMBL2321902

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

Basic Information

ChEMBL ID CHEMBL2321902
Phase Preclinical
Structure Type MOL
InChI Key FWSXBYYGHXMTIG-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.64
ALogP
5
HBA
1
HBD
73.4
PSA (Ų)
0.69
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 C20H20N2O4
MW 352.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.07

Activity Summary

IC50 8 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 7.89 7.89 13.0 1
A-375
CHEMBL613859
 IC50 7.89 7.89 13.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.85 7.765 14.0 2
PPC-1
CHEMBL1626502
 IC50 7.75 7.75 18.0 1
PC-3
CHEMBL390
 IC50 7.72 7.72 19.0 1
MDA-MB-435
CHEMBL614697
 IC50 7.57 7.57 27.0 1
DU-145
CHEMBL613508
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 13.0 nM 7.89 Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs... 23547728
LNCaP IC50 = 13.0 nM 7.89 Cytotoxicity against human LNCAP cells assessed as growth inhibition after 96 hr... 23547728
NON-PROTEIN TARGET IC50 = 14.0 nM 7.85 Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 hr... 23547728
PPC-1 IC50 = 18.0 nM 7.75 Cytotoxicity against human PPC1 cells assessed as growth inhibition after 96 hrs... 23547728
PC-3 IC50 = 19.0 nM 7.72 Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs ... 23547728
NON-PROTEIN TARGET IC50 = 21.0 nM 7.68 Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti... 23547728
MDA-MB-435 IC50 = 27.0 nM 7.57 Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... 23547728
DU-145 IC50 = 30.0 nM 7.52 Cytotoxicity against human DU145 cells assessed as growth inhibition after 96 hr... 23547728

Literature References

PubMed DOI Target Context # Activities
23547728 10.1021/jm4001117 NON-PROTEIN TARGET 2
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 PC-3 1
23547728 10.1021/jm4001117 LNCaP 1

Data from ChEMBL 36 via Core Engine