EcoDrugPlus


Status
Molecule Category	Free-form

Status

Molecule Category

Free-form


InChI Key	ZSTKHSQDNIGFLM-UHFFFAOYSA-N
Smiles	COc1ccc2[nH]cc(CCN(C)C)c2c1
InChI	InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

InChI Key

ZSTKHSQDNIGFLM-UHFFFAOYSA-N

Smiles

COc1ccc2[nH]cc(CCN(C)C)c2c1

InChI

InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor	-	-	79.43-83.18	-	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor	1.76-462	9.53-550	79.43-83.18	5.495-960	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine-derivative receptor (family A GPCR) Melatonin receptor	112-257	-	-	16-210	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Ion channel Ligand-gated ion channel 5HT3 receptor

79.43-83.18

Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor

1.76-462

9.53-550

79.43-83.18

5.495-960

Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine-derivative receptor (family A GPCR) Melatonin receptor

112-257

16-210

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	-	49	-	20	-
Cavia porcellus	-	15-49	-	-	-
Homo sapiens	1.76-257	-	79.43	13-210	-
Rattus norvegicus	77.8-462	9.53	83.18-83.18	11-92	-
Sus scrofa	-	250	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bos taurus

Cavia porcellus

15-49

Homo sapiens

1.76-257

79.43

13-210

Rattus norvegicus

77.8-462

9.53

83.18-83.18

11-92

Sus scrofa

250

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

MEBUFOTENIN

Structure

Pharmacology