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Compound Detail

CHEMBL2322321

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CCCc1[nH]c(C(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322321
Phase Preclinical
Structure Type MOL
InChI Key CDFYPFAKTOVHQN-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.29
ALogP
5
HBA
1
HBD
73.4
PSA (Ų)
0.59
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 -0.11

Activity Summary

IC50 8 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.51 5.51 3094.0 1
PPC-1
CHEMBL1626502
 IC50 4.94 4.94 11410.0 1
PC-3
CHEMBL390
 IC50 4.91 4.91 12360.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.85 4.78 14270.0 2
DU-145
CHEMBL613508
 IC50 4.79 4.79 16350.0 1
MDA-MB-435
CHEMBL614697
 IC50 4.51 4.51 30540.0 1
A-375
CHEMBL613859
 IC50 4.43 4.43 36977.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 3094.0 nM 5.51 Cytotoxicity against human LNCAP cells assessed as growth inhibition after 96 hr... 23547728
PPC-1 IC50 = 11410.0 nM 4.94 Cytotoxicity against human PPC1 cells assessed as growth inhibition after 96 hrs... 23547728
PC-3 IC50 = 12360.0 nM 4.91 Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs ... 23547728
NON-PROTEIN TARGET IC50 = 14270.0 nM 4.85 Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti... 23547728
DU-145 IC50 = 16350.0 nM 4.79 Cytotoxicity against human DU145 cells assessed as growth inhibition after 96 hr... 23547728
NON-PROTEIN TARGET IC50 = 19595.0 nM 4.71 Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 hr... 23547728
MDA-MB-435 IC50 = 30540.0 nM 4.51 Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... 23547728
A-375 IC50 = 36977.0 nM 4.43 Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs... 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