3-PHENYLSULFONYL-7,8-DIHYDROQUINOLINE-2,5(1H,6H)-DIONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key CNLMEPWFEOGZQB-UHFFFAOYSA-N
Smiles O=C1CCCC2=C1C=C(C(=O)N2)S(=O)(=O)c3ccccc3
InChI
InChI=1S/C15H13NO4S/c17-13-8-4-7-12-11(13)9-14(15(18)16-12)21(19,20)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,16,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13NO4S
Molecular Weight 303.33
AlogP 1.05
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 88.69
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4A
- - - - 0-5.7
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - - 0-36
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 2-10
Cavia porcellus
- - - - 0-5.7
Homo sapiens
- - - - 0-36

Cross References

Resources Reference
ChEMBL CHEMBL2261732
PubChem 76319385
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