Structure

InChI Key SBDNJUWAMKYJOX-UHFFFAOYSA-N
Smiles Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChI
InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl2NO2
Molecular Weight 296.15
AlogP 4.74
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 49.33
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Compound is evaluated for the inhibition of [125I]T3 uptake by H4 rat hepatoma cells at 0.1 mM Rattus norvegicus 74.2 %
Inhibition of Prostaglandin G/H synthase mediated PGF2-alpha formation in rat basophilic leukemia (RBL-1) cells Rattus norvegicus 100.0 nM
Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay Ovis aries 50.0 nM
Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP high binding affinity site expressed in Escherichia coli BL21 by competitive fluorescence displacement assay Rattus norvegicus 379.0 nM
Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP low binding affinity site expressed in Escherichia coli BL21 by competitive fluorescence displacement assay Rattus norvegicus 256.0 nM
TP_TRANSPORTER: inhibition of PAH uptake (PAH: 2 uM, Meclofenamate: 1000 uM) in Xenopus laevis oocytes Xenopus laevis 99.8 %
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis Homo sapiens 540.0 nM
Inhibition of COX2 (unknown origin) Homo sapiens 700.0 nM
Inhibition of COX1 (unknown origin) Homo sapiens 220.0 nM
Inhibition of AKR1C3 (unknown origin) Homo sapiens 540.0 nM
Binding affinity to TTR (unknown origin) by isothermal titration calorimetric analysis Homo sapiens 480.0 nM
Inhibition of acid-induced wild type transthyretin (unknown origin) aggregation expressed in Escherichia coli pre-incubated for 30 mins before acid addition and further incubated for 72 hrs at 37 degC under dark conditions by UV-Vis spectrophotometry Homo sapiens 97.0 %
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay Homo sapiens 740.0 nM
Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay Homo sapiens 512.0 nM

Environmental Exposure

Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Serbia
Slovakia
Slovenia

Cross References

Resources Reference
ChEBI 6710
ChEMBL CHEMBL509
DrugBank DB00939
DrugCentral 1650
FDA SRS 48I5LU4ZWD
Human Metabolome Database HMDB0015074
Guide to Pharmacology 7219
KEGG C07117
PDB JMS
PharmGKB PA450341
SureChEMBL SCHEMBL106
ZINC ZINC000000001655