EcoDrugPlus


Synonyms	Sertraline
Status
Molecule Category	Free-form
ATC	N06AB06
UNII	QUC7NX6WMB
EPA CompTox	DTXSID6023577


InChI Key	VGKDLMBJGBXTGI-SJCJKPOMSA-N
Smiles	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChI	InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

Property Name	Value
Molecular Formula	C17H17Cl2N
Molecular Weight	306.24
AlogP	5.18
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	20.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19	-	310	-	-	-
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4	-	800	-	-	-
Membrane receptor	-	-	-	57-57	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family	-	0.19-825	0.29-420	0.85-260	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ebolavirus	-	700	-	-	-
Homo sapiens	-	0.19-825	-	-	-
Rattus norvegicus	-	60-460	-	57	-

Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Serbia
Slovakia
Slovenia
Sweden
USA

Resources	Reference
ChEBI	9123
ChEMBL	CHEMBL809
DrugBank	DB01104
DrugCentral	2436
FDA SRS	QUC7NX6WMB
Human Metabolome Database	HMDB0005010
Guide to Pharmacology	4798
KEGG	C07246
PDB	SRE
PharmGKB	PA451333
PubChem	68617
SureChEMBL	SCHEMBL28701
ZINC	ZINC000001853550

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

SERTRALINE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Environmental Exposure

Cross References