(4-CHLOROPHENYL)(6-FLUORO-4-(4-FLUOROPHENYLAMINO)-2-METHYL-3,4-DIHYDROQUINOLIN-1(2H)-YL)METHANONE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	WTBVRUDVERRJSI-UHFFFAOYSA-N
Smiles	CC1CC(Nc2ccc(F)cc2)c3cc(F)ccc3N1C(=O)c4ccc(Cl)cc4
InChI	InChI=1S/C23H19ClF2N2O/c1-14-12-21(27-19-9-6-17(25)7-10-19)20-13-18(26)8-11-22(20)28(14)23(29)15-2-4-16(24)5-3-15/h2-11,13-14,21,27H,12H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H19ClF2N2O
Molecular Weight	412.86
AlogP	5.58
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	32.34
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity
Cytotoxicity against Spodoptera littoralis Sl2 cells assessed as cell viability after 24 hr by MTT assay	Spodoptera littoralis	501187.23 nM
Cytotoxicity against Bombyx mori Bm5 cells assessed as cell viability after 24 hr by MTT assay	Bombyx mori	162181.01 nM
Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay relative to tebufenozide	Spodoptera littoralis	64.0 %
Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay	Spodoptera littoralis	60000.0 nM
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay relative to tebufenozide	Bombyx mori	59.0 %
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay	Bombyx mori	55000.0 nM
Agonist activity at Aedes aegypti ecdysone receptor expressed in mammalian cells by reporter gene assay relative to control	Aedes aegypti	70.0 %
Agonist activity at Aedes aegypti ecdysone receptor expressed in mammalian cells by reporter gene assay	Aedes aegypti	645.65 nM
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay	Bombyx mori	54954.09 nM
Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells at 100 uM after 24 hr by luciferase reporter gene assay relative to 20-hydroxyecdysone	Drosophila melanogaster	12.0 %
Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay	Drosophila melanogaster	100000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2286418
PubChem	74987059

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).