[1,1'


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	PWRKEYBSOWAIMY-UHFFFAOYSA-N
Smiles	Nc1cc(cc(c1)c2ccccc2)c3ccccc3
InChI	InChI=1S/C18H15N/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,19H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H15N
Molecular Weight	245.32
AlogP	4.12
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	26.02
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Inhibition of cyclooxygenase-2 in Homo sapiens (human) whole blood assessed as LPS-induced PGE2 production at 100 uM incubated 15 min prior to LPS challenge measured after 24 hr by enzyme immunoassay	Homo sapiens	92.0 %
Inhibition of cyclooxygenase-2 in Homo sapiens (human) whole blood assessed as LPS-induced PGE2 production at 10 uM incubated 15 min prior to LPS challenge measured after 24 hr by enzyme immunoassay	Homo sapiens	68.0 %
Inhibition of cyclooxygenase-1 in Homo sapiens (human) whole blood assessed as thromboxane B2 production at 100 uM after 1 hr by enzyme immunoassay	Homo sapiens	98.0 %
Inhibition of cyclooxygenase-1 in Homo sapiens (human) whole blood assessed as thromboxane B2 production at 10 uM after 1 hr by enzyme immunoassay	Homo sapiens	56.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL475220
PubChem	13149931
SureChEMBL	SCHEMBL4267156

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).