4-CHLORO-N-(1-(4-CHLOROBENZOYL)-2,6-DIMETHYL-1,2,3,4-TETRAHYDROQUINOLIN-4-YL)-N-P-TOLYLBENZAMIDE


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	KKFIHBYZXIPSHA-UHFFFAOYSA-N
Smiles	CC1CC(N(C(=O)c2ccc(Cl)cc2)c3ccc(C)cc3)c4cc(C)ccc4N1C(=O)c5ccc(Cl)cc5
InChI	InChI=1S/C32H28Cl2N2O2/c1-20-4-15-27(16-5-20)36(32(38)24-9-13-26(34)14-10-24)30-19-22(3)35(29-17-6-21(2)18-28(29)30)31(37)23-7-11-25(33)12-8-23/h4-18,22,30H,19H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C32H28Cl2N2O2
Molecular Weight	543.48
AlogP	7.98
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	40.62
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	38.0

Assay Description	Organism	Bioactivity
Ratio of IC50 for ecdysone receptor in Spodoptera littoralis Sl2 cells to LC50 for Spodoptera littoralis Sl2 cells	Spodoptera littoralis	0.85
Cytotoxicity against Spodoptera littoralis Sl2 cells assessed as cell viability after 24 hr by MTT assay	Spodoptera littoralis	15135.61 nM
Antagonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay	Spodoptera littoralis	12882.5 nM
Ratio of IC50 for ecdysone receptor in Bombyx mori Bm5 cells to LC50 for Bombyx mori Bm5 cells	Bombyx mori	1.91
Cytotoxicity against Bombyx mori Bm5 cells assessed as cell viability after 24 hr by MTT assay	Bombyx mori	7079.46 nM
Antagonist activity at ecdysone receptor in Bombyx mori Bm5 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay	Bombyx mori	13489.63 nM
Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay	Bombyx mori	None
Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay	Drosophila melanogaster	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2285681
PubChem	76327316

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).