DU 125530

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Search structure


Synonyms	DU-125530 Du 125530 Du125530
Status
Molecule Category	UNKNOWN
UNII	ZB05V621UD
EPA CompTox	DTXSID00167208


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

Structure


InChI Key	LYXKFNHUJJDTIA-UHFFFAOYSA-N
Smiles	O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChI	InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H26ClN3O5S
Molecular Weight	492.0
AlogP	2.86
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	79.39
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
Serotonin 1a (5-HT1a) receptor antagonist	ANTAGONIST	PubMed


Protein: Serotonin 1a (5-HT1a) receptor Description: 5-hydroxytryptamine receptor 1A Organism : Homo sapiens P08908 ENSG00000178394

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	-	-	0-0	1	-

Assay Description	Organism	Bioactivity	Reference
Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in rat frontal cortex membranes (experiment 1)	None	0.08318 nM
Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in rat frontal cortex membranes (experiment 2)	None	0.2884 nM
Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat frontal cortex membranes	Rattus norvegicus	0.7079 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL79261
DrugBank	DB16040
FDA SRS	ZB05V621UD
SureChEMBL	SCHEMBL1082516

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).