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Compound Detail

CHEMBL2323915

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O=C(c1ccc(Br)cc1)c1nc(-c2ccc(Br)cc2)c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323915
Phase Preclinical
Structure Type MOL
InChI Key ULCKEQUOKSHXJR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

406.1
MW (Da)
4.83
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10Br2N2O
MW 406.08
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.33

Activity Summary

IC50 8 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PPC-1
CHEMBL1626502
 IC50 4.88 4.88 13210.0 1
MDA-MB-435
CHEMBL614697
 IC50 4.84 4.84 14355.0 1
LNCaP
CHEMBL612518
 IC50 4.77 4.77 16930.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.75 4.665 17814.0 2
PC-3
CHEMBL390
 IC50 4.72 4.72 18940.0 1
A-375
CHEMBL613859
 IC50 4.6 4.6 24960.0 1
DU-145
CHEMBL613508
 IC50 4.59 4.59 25490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PPC-1 IC50 = 13210.0 nM 4.88 Cytotoxicity against human PPC1 cells assessed as growth inhibition after 96 hrs... 23547728
MDA-MB-435 IC50 = 14355.0 nM 4.84 Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... 23547728
LNCaP IC50 = 16930.0 nM 4.77 Cytotoxicity against human LNCAP cells assessed as growth inhibition after 96 hr... 23547728
NON-PROTEIN TARGET IC50 = 17814.0 nM 4.75 Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti... 23547728
PC-3 IC50 = 18940.0 nM 4.72 Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs ... 23547728
A-375 IC50 = 24960.0 nM 4.6 Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs... 23547728
DU-145 IC50 = 25490.0 nM 4.59 Cytotoxicity against human DU145 cells assessed as growth inhibition after 96 hr... 23547728
NON-PROTEIN TARGET IC50 = 26320.0 nM 4.58 Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 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