NELOTANSERIN

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Search structure


Synonyms	APD-125 APD125 Apd-125 Nelotanserin
Status
Molecule Category	UNKNOWN
UNII	4ZA73QEW2P
EPA CompTox	DTXSID40232868


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

Structure


InChI Key	COSPVUFTLGQDQL-UHFFFAOYSA-N
Smiles	COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChI	InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H15BrF2N4O2
Molecular Weight	437.24
AlogP	4.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	68.18
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
Serotonin 2a (5-HT2a) receptor inverse agonist	INVERSE AGONIST	PubMed Wikipedia


Protein: Serotonin 2a (5-HT2a) receptor Description: 5-hydroxytryptamine receptor 2A Organism : Homo sapiens P28223 ENSG00000102468

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 Serotonin receptor	-	1	-	1-1	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]DOI from rat recombinant 5HT2A receptor by scintillation counting	Rattus norvegicus	5.012 nM
Activity at human 5HT2A receptor expressed in HEK293 cells assessed as [3H]inositol phosphate production by scintillation counting	Homo sapiens	0.631 nM
Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting	Homo sapiens	0.631 nM
Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting	Homo sapiens	158.49 nM
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting	Homo sapiens	0.51 nM
Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting	Homo sapiens	110.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL598172
DrugBank	DB12555
FDA SRS	4ZA73QEW2P
PubChem	11683556
SureChEMBL	SCHEMBL2345325
ZINC	ZINC000038239930

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).