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Compound Detail

CHEMBL2323917

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Cc1ccc(C(=O)c2nc(-c3ccc(C)cc3)c[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323917
Phase Preclinical
Structure Type MOL
InChI Key BTABWQAHKDDQQX-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
3.92
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.74
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 C18H16N2O
MW 276.34
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.32

Activity Summary

IC50 8 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PPC-1
CHEMBL1626502
 IC50 5.62 5.62 2405.0 1
A-375
CHEMBL613859
 IC50 5.6 5.6 2535.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.52 5.52 3020.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.49 5.46 3271.0 2
LNCaP
CHEMBL612518
 IC50 5.42 5.42 3762.0 1
PC-3
CHEMBL390
 IC50 5.29 5.29 5159.0 1
DU-145
CHEMBL613508
 IC50 5.18 5.18 6541.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PPC-1 IC50 = 2405.0 nM 5.62 Cytotoxicity against human PPC1 cells assessed as growth inhibition after 96 hrs... 23547728
A-375 IC50 = 2535.0 nM 5.6 Cytotoxicity against human A375 cells assessed as growth inhibition after 48 hrs... 23547728
MDA-MB-435 IC50 = 3020.0 nM 5.52 Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... 23547728
NON-PROTEIN TARGET IC50 = 3271.0 nM 5.49 Cytotoxicity against human MDA-MB-435/LCC6MDR1 cells assessed as growth inhibiti... 23547728
NON-PROTEIN TARGET IC50 = 3693.0 nM 5.43 Cytotoxicity against human WM164 cells assessed as growth inhibition after 48 hr... 23547728
LNCaP IC50 = 3762.0 nM 5.42 Cytotoxicity against human LNCAP cells assessed as growth inhibition after 96 hr... 23547728
PC-3 IC50 = 5159.0 nM 5.29 Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs ... 23547728
DU-145 IC50 = 6541.0 nM 5.18 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