EcoDrugPlus


Synonyms	PF 03654746 Pf-03654746
Status
Molecule Category	Free-form
UNII	G3QE979K1X


InChI Key	SXMBKHYDZOCBMT-PPUGGXLSSA-N
Smiles	CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChI	InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-

Property Name	Value
Molecular Formula	C18H24F2N2O
Molecular Weight	322.4
AlogP	3.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	32.34
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Mechanism of Action	Action	Reference
Histamine H3 receptor antagonist	ANTAGONIST	PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor	-	-	-	1.698-37.15	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	1.698-2.3	-
Rattus norvegicus	-	-	-	8.9-37.15	-

Resources	Reference
ChEMBL	CHEMBL2151197
DrugBank	DB12201
FDA SRS	G3QE979K1X
Guide to Pharmacology	9058
SureChEMBL	SCHEMBL4947732
ZINC	ZINC000100001877

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PF-03654746

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References


Protein: Histamine H3 receptor Description: Histamine H3 receptor Organism : Homo sapiens Q9Y5N1 ENSG00000101180