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Compound Detail

CHEMBL2322314

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CCCn1cc(-c2ccccc2)nc1C(=O)c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322314
Phase Preclinical
Structure Type MOL
InChI Key GQCWPPDMTWULNQ-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.22
ALogP
6
HBA
0
HBD
62.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O4
MW 380.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.62

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PPC-1
CHEMBL1626502
 IC50 8.0 8.0 10.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.85 7.605 14.0 2
PC-3
CHEMBL390
 IC50 7.58 7.58 26.0 1
MDA-MB-435
CHEMBL614697
 IC50 7.43 7.43 37.0 1
A-375
CHEMBL613859
 IC50 7.38 7.38 42.0 1
LNCaP
CHEMBL612518
 IC50 7.31 7.31 49.0 1
DU-145
CHEMBL613508
 IC50 7.14 7.14 72.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PPC-1 IC50 = 10.0 nM 8.0 Cytotoxicity against human PPC1 cells assessed as growth inhibition after 96 hrs... 23547728
NON-PROTEIN TARGET IC50 = 14.0 nM 7.85 Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 hr... 23547728
PC-3 IC50 = 26.0 nM 7.58 Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs ... 23547728
MDA-MB-435 IC50 = 37.0 nM 7.43 Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... 23547728
A-375 IC50 = 42.0 nM 7.38 Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs... 23547728
NON-PROTEIN TARGET IC50 = 44.0 nM 7.36 Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti... 23547728
LNCaP IC50 = 49.0 nM 7.31 Cytotoxicity against human LNCAP cells assessed as growth inhibition after 96 hr... 23547728
DU-145 IC50 = 72.0 nM 7.14 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