EcoDrugPlus


Synonyms	GSK1004723 Gsk-1004723 Gsk1004723
Status
Molecule Category	Free-form
UNII	S08212J4ZR

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Human Metabolites

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SubStructure

Threshold (%) >= 70


InChI Key	YANGEESWIGIKOP-UUWRZZSWSA-N
Smiles	O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChI	InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C39H49ClN4O2
Molecular Weight	641.3
AlogP	7.77
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	50.6
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	46.0

Mechanism of Action	Action	Reference
Histamine H1 receptor antagonist	ANTAGONIST	PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6	-	40	-	-	-
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4	-	300	-	-	-
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	50.12-50.12	-	-	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor	-	-	-	31.62-39.81	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor	-	-	0.7943-0.7943	0.2512-15.85	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	50.12-50.12	0.7943-0.7943	0.2512-39.81	-

Target Conservation


Protein: Histamine H1 receptor Description: Histamine H1 receptor Organism : Homo sapiens P35367 ENSG00000196639











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

Cross References

Resources	Reference
ChEMBL	CHEMBL1767164
DrugBank	DB12806
FDA SRS	S08212J4ZR
PubChem	17747460
SureChEMBL	SCHEMBL986140
ZINC	ZINC000043175204

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

GSK-1004723

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References