CERLAPIRDINE

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Search structure


Synonyms	Cerlapirdine PF-05212365 SAM-531 SAM-531 FREE BASE Sam-531 WAY-262,531 WAY-262531
Status
Molecule Category	UNKNOWN
UNII	EK40PJ0V49


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

Structure


InChI Key	NXQGEDVQXVTCDA-UHFFFAOYSA-N
Smiles	CN(C)CCCOc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChI	InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H23N3O3S
Molecular Weight	409.51
AlogP	3.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	75.29
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	29.0

Bioactivity

Mechanism of Action	Action	Reference
Serotonin 6 (5-HT6) receptor antagonist	ANTAGONIST	PubMed


Protein: Serotonin 6 (5-HT6) receptor Description: 5-hydroxytryptamine receptor 6 Organism : Homo sapiens P50406 ENSG00000158748

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	-

Assay Description	Organism	Bioactivity	Reference
Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells	Homo sapiens	1.3 nM
Antagonist activity at 5-HT6 receptor (unknown origin)	Homo sapiens	1.3 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2103880
DrugBank	DB12229
FDA SRS	EK40PJ0V49
Guide to Pharmacology	7356
PubChem	16071605
SureChEMBL	SCHEMBL3534330

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).