EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	YMSJGHDALRIUAE-UHFFFAOYSA-N
Smiles	COc1ccc(C2CC=CCC2C#N)c(OC)c1OC
InChI	InChI=1S/C16H19NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-7-5-4-6-11(12)10-17/h4-5,8-9,11-12H,6-7H2,1-3H3

InChI Key

YMSJGHDALRIUAE-UHFFFAOYSA-N

Smiles

COc1ccc(C2CC=CCC2C#N)c(OC)c1OC

InChI

InChI=1S/C16H19NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-7-5-4-6-11(12)10-17/h4-5,8-9,11-12H,6-7H2,1-3H3

Property Name	Value
Molecular Formula	C16H19NO3
Molecular Weight	273.33
AlogP	2.96
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	51.48
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H19NO3

Molecular Weight

273.33

AlogP

2.96

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

51.48

Heavy Atoms

20.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	113000	-	-	-	-
Nicotiana tabacum	2290	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

113000

Nicotiana tabacum

2290

Resources	Reference
ChEMBL	CHEMBL417295
PubChem	44278632
SureChEMBL	SCHEMBL8505758

Resources

Reference

ChEMBL

CHEMBL417295

PubChem

44278632

SureChEMBL

SCHEMBL8505758

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6-(2,3,4-TRIMETHOXYPHENYL)CYCLOHEX-3-ENECARBONITRILE

Structure

Physicochemical Descriptors

Pharmacology

Cross References