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Compound Detail

CHEMBL2326743

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NCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2326743
Phase Preclinical
Structure Type MOL
InChI Key DIMJVBOEXNWPOG-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

370.2
MW (Da)
3.49
ALogP
5
HBA
2
HBD
107.5
PSA (Ų)
0.60
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 C15H13Cl2N3O4
MW 370.19
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.78

Activity Summary

IC50 11 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.04 5.71 910.0 2
PANC-1
CHEMBL614139
 IC50 5.97 5.97 1080.0 1
MDA-MB-231
CHEMBL400
 IC50 5.79 5.625 1640.0 2
T47D
CHEMBL614361
 IC50 5.73 5.73 1880.0 1
ASPC1
CHEMBL612588
 IC50 5.72 5.72 1900.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.3 5.3 5050.0 1
MCF-10A
CHEMBL614321
 IC50 5.17 5.17 6730.0 1
Unchecked
CHEMBL612545
 IC50 5.07 5.055 8510.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 910.0 nM 6.04 Cytotoxicity against human ER positive MCF7 cells after 72 hrs by MTS assay 23459613
PANC-1 IC50 = 1080.0 nM 5.97 Cytotoxicity against human PANC1 cells after 72 hrs by MTS assay 23459613
MDA-MB-231 IC50 = 1640.0 nM 5.79 Cytotoxicity against human ER negative MDA-MB-231 cells after 72 hrs by MTS assa... 23459613
T47D IC50 = 1880.0 nM 5.73 Antiproliferative activity against human T47D cells assessed as inhibition of ce... 35334447
ASPC1 IC50 = 1900.0 nM 5.72 Cytotoxicity against human AsPC1 cells after 72 hrs by MTS assay 23459613
MDA-MB-231 IC50 = 3480.0 nM 5.46 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 35334447
MCF7 IC50 = 4140.0 nM 5.38 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 35334447
MDA-MB-468 IC50 = 5050.0 nM 5.3 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 35334447
MCF-10A IC50 = 6730.0 nM 5.17 Cytotoxicity against human MCF-10A cells incubated for 72 hrs by MTT assay 35334447
Unchecked IC50 = 8510.0 nM 5.07 Inhibition of envelope protein in Zika virus 33689873
Unchecked IC50 = 9100.0 nM 5.04 Inhibition of NS-1in Zika virus 33689873

Literature References

PubMed DOI Target Context # Activities
23459613 10.1021/ml3003082 MDA-MB-231 11
30954430 10.1016/j.bmcl.2019.03.032 Enterobacter cloacae 7
23459613 10.1021/ml3003082 Signal transducer and activator of transcription 3 6
30954430 10.1016/j.bmcl.2019.03.032 Klebsiella pneumoniae 6
30954430 10.1016/j.bmcl.2019.03.032 Klebsiella aerogenes 2
33689873 10.1016/j.bmcl.2021.127906 Unchecked 2
33689873 10.1016/j.bmcl.2021.127906 ADMET 2
23459613 10.1021/ml3003082 PANC-1 1
23459613 10.1021/ml3003082 ASPC1 1
23459613 10.1021/ml3003082 MCF7 1
30954430 10.1016/j.bmcl.2019.03.032 Escherichia coli 1
23459613 10.1021/ml3003082 Mus musculus 1
33689873 10.1016/j.bmcl.2021.127906 No relevant target 1
35334447 10.1016/j.ejmech.2022.114229 MDA-MB-231 1
35334447 10.1016/j.ejmech.2022.114229 MCF7 1
35334447 10.1016/j.ejmech.2022.114229 MDA-MB-468 1
35334447 10.1016/j.ejmech.2022.114229 T47D 1
35334447 10.1016/j.ejmech.2022.114229 MCF-10A 1

Data from ChEMBL 36 via Core Engine