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Compound Detail

CHEMBL3114582

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O=C1C=C(NCc2cn(C3=CC(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114582
Phase Preclinical
Structure Type MOL
InChI Key HANIQUTYFSDFSY-UHFFFAOYSA-N
12
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
2.25
ALogP
8
HBA
1
HBD
111.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14N4O4
MW 410.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.21

Activity Summary

IC50 13 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.1 6.1 800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.57 5.41 2700.0 2
OVCAR-8
CHEMBL612555
 IC50 5.54 5.54 2860.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.51 5.51 3090.0 1
MCF7
CHEMBL387
 IC50 5.43 5.43 3670.0 1
MX1
CHEMBL613704
 IC50 5.43 5.43 3700.0 1
SF-295
CHEMBL614908
 IC50 5.42 5.42 3820.0 1
PC-3
CHEMBL390
 IC50 5.3 5.3 5020.0 1
L929
CHEMBL612267
 IC50 5.28 5.28 5210.0 1
DU-145
CHEMBL613508
 IC50 5.27 5.27 5340.0 1
V79
CHEMBL614074
 IC50 5.21 5.21 6210.0 1
PBMC
CHEMBL613107
 IC50 5.17 5.17 6770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 800.0 nM 6.1 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 24530030
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 24530030
OVCAR-8 IC50 = 2860.0 nM 5.54 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 24530030
MDA-MB-435 IC50 = 3090.0 nM 5.51 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 24530030
MX1 IC50 = 3700.0 nM 5.43 Cytotoxicity against human MX1 cells assessed as cell viability after 72 hrs by ... 24530030
MCF7 IC50 = 3670.0 nM 5.43 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 24530030
SF-295 IC50 = 3820.0 nM 5.42 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 24530030
PC-3 IC50 = 5020.0 nM 5.3 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 24530030
L929 IC50 = 5210.0 nM 5.28 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 24530030
DU-145 IC50 = 5340.0 nM 5.27 Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... 24530030
NON-PROTEIN TARGET IC50 = 5680.0 nM 5.25 Cytotoxicity against human Hs578T cells assessed as cell viability after 72 hrs ... 24530030
V79 IC50 = 6210.0 nM 5.21 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 24530030
PBMC IC50 = 6770.0 nM 5.17 Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a... 24530030

Literature References

PubMed DOI Target Context # Activities
24530030 10.1016/j.bmc.2014.01.033 NON-PROTEIN TARGET 2
24530030 10.1016/j.bmc.2014.01.033 V79 1
24530030 10.1016/j.bmc.2014.01.033 L929 1
24530030 10.1016/j.bmc.2014.01.033 PBMC 1
24530030 10.1016/j.bmc.2014.01.033 MX1 1
24530030 10.1016/j.bmc.2014.01.033 MCF7 1
24530030 10.1016/j.bmc.2014.01.033 DU-145 1
24530030 10.1016/j.bmc.2014.01.033 PC-3 1
24530030 10.1016/j.bmc.2014.01.033 HCT-116 1
24530030 10.1016/j.bmc.2014.01.033 SF-295 1
24530030 10.1016/j.bmc.2014.01.033 MDA-MB-435 1
24530030 10.1016/j.bmc.2014.01.033 OVCAR-8 1
24530030 10.1016/j.bmc.2014.01.033 HL-60 1

Data from ChEMBL 36 via Core Engine