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Compound Detail

CHEMBL2324336

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COc1cc(-c2c[nH]c(C(=O)c3ccccc3)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324336
Phase Preclinical
Structure Type MOL
InChI Key GKBBFLYURSMDIF-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.33
ALogP
5
HBA
1
HBD
73.4
PSA (Ų)
0.70
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 C19H18N2O4
MW 338.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.03

Activity Summary

IC50 8 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 6.71 6.71 195.0 1
PPC-1
CHEMBL1626502
 IC50 6.39 6.39 408.0 1
PC-3
CHEMBL390
 IC50 6.2 6.2 632.0 1
A-375
CHEMBL613859
 IC50 5.99 5.99 1023.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.89 5.565 1273.0 2
DU-145
CHEMBL613508
 IC50 5.89 5.89 1301.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.34 5.34 4606.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 195.0 nM 6.71 Cytotoxicity against human LNCAP cells assessed as growth inhibition after 96 hr... 23547728
PPC-1 IC50 = 408.0 nM 6.39 Cytotoxicity against human PPC1 cells assessed as growth inhibition after 96 hrs... 23547728
PC-3 IC50 = 632.0 nM 6.2 Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs ... 23547728
A-375 IC50 = 1023.0 nM 5.99 Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs... 23547728
NON-PROTEIN TARGET IC50 = 1273.0 nM 5.89 Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 hr... 23547728
DU-145 IC50 = 1301.0 nM 5.89 Cytotoxicity against human DU145 cells assessed as growth inhibition after 96 hr... 23547728
MDA-MB-435 IC50 = 4606.0 nM 5.34 Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... 23547728
NON-PROTEIN TARGET IC50 = 5770.0 nM 5.24 Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti... 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