TOREFORANT


Synonyms	JNJ-38518168 Jnj-38518168 Toreforant
Status
Molecule Category	UNKNOWN
UNII	U6LA7G393X


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

Structure


InChI Key	FCRFVPZAXGJLPW-UHFFFAOYSA-N
Smiles	Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1
InChI	InChI=1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H32N6
Molecular Weight	392.55
AlogP	4.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	69.73
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	29.0

Bioactivity

Mechanism of Action	Action	Reference
Histamine H4 receptor antagonist	ANTAGONIST	PubMed


Protein: Histamine H4 receptor Description: Histamine H4 receptor Organism : Homo sapiens Q9H3N8 ENSG00000134489

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in human SK-N-MC cells or African green monkey COS7 cell membranes after 45 mins by scintillation counting method	Homo sapiens	11.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3301609
DrugBank	DB12522
FDA SRS	U6LA7G393X
Guide to Pharmacology	9276
PubChem	23650961
SureChEMBL	SCHEMBL1535698

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).