Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2322316

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C(=O)c2nc(-c3ccccc3)cn2C2CCCC2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322316
Phase Preclinical
Structure Type MOL
InChI Key BNOVLUOTUIGVOZ-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.92
ALogP
6
HBA
0
HBD
62.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O4
MW 406.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.44

Activity Summary

IC50 8 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 7.29 7.29 51.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.25 7.02 56.0 2
PC-3
CHEMBL390
 IC50 7.25 7.25 56.0 1
PPC-1
CHEMBL1626502
 IC50 7.2 7.2 63.0 1
A-375
CHEMBL613859
 IC50 6.87 6.87 135.0 1
MDA-MB-435
CHEMBL614697
 IC50 6.87 6.87 134.0 1
DU-145
CHEMBL613508
 IC50 6.78 6.78 167.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 51.0 nM 7.29 Cytotoxicity against human LNCAP cells assessed as growth inhibition after 96 hr... 23547728
NON-PROTEIN TARGET IC50 = 56.0 nM 7.25 Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 hr... 23547728
PC-3 IC50 = 56.0 nM 7.25 Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs ... 23547728
PPC-1 IC50 = 63.0 nM 7.2 Cytotoxicity against human PPC1 cells assessed as growth inhibition after 96 hrs... 23547728
MDA-MB-435 IC50 = 134.0 nM 6.87 Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... 23547728
A-375 IC50 = 135.0 nM 6.87 Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs... 23547728
NON-PROTEIN TARGET IC50 = 161.0 nM 6.79 Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti... 23547728
DU-145 IC50 = 167.0 nM 6.78 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