EcoDrugPlus


Synonyms	Clemastin Clemastine HS-592 NSC-756685
Status
Molecule Category	Free-form
ATC	D04AA14 R06AA04
UNII	95QN29S1ID
EPA CompTox	DTXSID2022832


InChI Key	YNNUSGIPVFPVBX-NHCUHLMSSA-N
Smiles	CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChI	InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1

Property Name	Value
Molecular Formula	C21H26ClNO
Molecular Weight	343.9
AlogP	5.1
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	12.47
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	-	-	-	-	78.8

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	78.8

Resources	Reference
ChEBI	3738
ChEMBL	CHEMBL1626
DrugBank	DB00283
DrugCentral	671
FDA SRS	95QN29S1ID
Human Metabolome Database	HMDB0014428
Guide to Pharmacology	6063
KEGG	C06913
PharmGKB	PA164776997
PubChem	26987
SureChEMBL	SCHEMBL4178
ZINC	ZINC000000402830

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

CLEMASTINE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References