METHYL 3-(8-BROMO-4-METHYL-1,3-DIOXO-2,3-DIHYDRO-1H-CYCLOPENTA[C]QUINOLIN-2-YL)PROPANOATE

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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 MZMBGTKDNDGXBQ-UHFFFAOYSA-N
Smiles COC(=O)CCC1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O
InChI
InChI=1S/C17H14BrNO4/c1-8-14-15(11-7-9(18)3-5-12(11)19-8)17(22)10(16(14)21)4-6-13(20)23-2/h3,5,7,10H,4,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14BrNO4
Molecular Weight 376.2
AlogP 2.86
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 73.33
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family
- 1078946722.23 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1078946722.23 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260686
PubChem 76326490
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