4-BENZYL-2-(3-MORPHOLIN-4-YLPROPYL)-6-PHENYL-2HPYRIDAZIN-3-ONE

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Search structure


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 ...


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

Structure


InChI Key	ZQKOMTHTMLMRLO-UHFFFAOYSA-N
Smiles	O=C1N(CCCN2CCOCC2)N=C(C=C1Cc3ccccc3)c4ccccc4
InChI	InChI=1S/C24H27N3O2/c28-24-22(18-20-8-3-1-4-9-20)19-23(21-10-5-2-6-11-21)25-27(24)13-7-12-26-14-16-29-17-15-26/h1-6,8-11,19H,7,12-18H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H27N3O2
Molecular Weight	389.49
AlogP	3.48
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	45.14
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity	Reference
Cytotoxicity against Homo sapiens (human) HCT116 cells by MTT assay	Homo sapiens	150000.0 nM
Cytotoxicity against Homo sapiens (human) SKBR3 cells by MTT assay	Homo sapiens	150000.0 nM
Cytotoxicity against Homo sapiens (human) HeLa cells by MTT assay	Homo sapiens	131000.0 nM
Cytotoxicity against Homo sapiens (human) H1299 cells assessed as cell viability at 100 uM by MTT assay	Homo sapiens	90.5 %
Cytotoxicity against Homo sapiens (human) H1299 cells assessed as cell viability at 50 uM by MTT assay	Homo sapiens	95.2 %
Cytotoxicity against Homo sapiens (human) A375 cells assessed as cell viability at 50 uM by MTT assay	Homo sapiens	89.5 %
Cytotoxicity against Homo sapiens (human) A375 cells assessed as cell viability at 100 uM by MTT assay	Homo sapiens	89.3 %
Cytotoxicity against Homo sapiens (human) HCT116 cells assessed as cell viability at 100 uM by MTT assay	Homo sapiens	91.3 %
Cytotoxicity against Homo sapiens (human) HCT116 cells assessed as cell viability at 50 uM by MTT assay	Homo sapiens	94.9 %
Cytotoxicity against Homo sapiens (human) SKBR3 cells assessed as cell viability at 100 uM by MTT assay	Homo sapiens	100.0 %
Cytotoxicity against Homo sapiens (human) SKBR3 cells assessed as cell viability at 50 uM by MTT assay	Homo sapiens	100.0 %
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell viability at 50 uM by MTT assay	Homo sapiens	81.9 %
Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell viability at 100 uM by MTT assay	Homo sapiens	61.8 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2234723
PubChem	76333310

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).