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Compound Detail

CHEMBL2322317

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COc1cc(C(=O)c2nc(-c3ccccc3)cn2-c2ccccn2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322317
Phase Preclinical
Structure Type MOL
InChI Key MITKSFPXYRIFBX-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
4.19
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.42
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 C24H21N3O4
MW 415.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.92

Activity Summary

IC50 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.22 8.02 6.0 2
PPC-1
CHEMBL1626502
 IC50 8.1 8.1 8.0 1
PC-3
CHEMBL390
 IC50 7.96 7.96 11.0 1
MDA-MB-435
CHEMBL614697
 IC50 7.96 7.96 11.0 1
A-375
CHEMBL613859
 IC50 7.85 7.85 14.0 1
LNCaP
CHEMBL612518
 IC50 7.7 7.7 20.0 1
DU-145
CHEMBL613508
 IC50 7.43 7.43 37.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 hr... 23547728
PPC-1 IC50 = 8.0 nM 8.1 Cytotoxicity against human PPC1 cells assessed as growth inhibition after 96 hrs... 23547728
MDA-MB-435 IC50 = 11.0 nM 7.96 Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... 23547728
PC-3 IC50 = 11.0 nM 7.96 Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs ... 23547728
A-375 IC50 = 14.0 nM 7.85 Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs... 23547728
NON-PROTEIN TARGET IC50 = 15.0 nM 7.82 Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti... 23547728
LNCaP IC50 = 20.0 nM 7.7 Cytotoxicity against human LNCAP cells assessed as growth inhibition after 96 hr... 23547728
DU-145 IC50 = 37.0 nM 7.43 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 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 PC-3 1
23547728 10.1021/jm4001117 LNCaP 1

Data from ChEMBL 36 via Core Engine