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	AJATZTRKISULHN-UHFFFAOYSA-N
Smiles	COc1ccc(c(OC)c1OC)c2ccccc2C#N
InChI	InChI=1S/C16H15NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-7-5-4-6-11(12)10-17/h4-9H,1-3H3

InChI Key

AJATZTRKISULHN-UHFFFAOYSA-N

Smiles

COc1ccc(c(OC)c1OC)c2ccccc2C#N

InChI

InChI=1S/C16H15NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-7-5-4-6-11(12)10-17/h4-9H,1-3H3

Property Name	Value
Molecular Formula	C16H15NO3
Molecular Weight	269.3
AlogP	3.18
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

C16H15NO3

Molecular Weight

269.3

AlogP

3.18

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

51.48

Heavy Atoms

20.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Unclassified protein	50000	-	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Unclassified protein

50000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	50000	-	-	-	-
Homo sapiens	13800	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bos taurus

50000

Homo sapiens

13800

Resources	Reference
ChEMBL	CHEMBL32128
PubChem	28079361
ZINC	ZINC19148537

Resources

Reference

ChEMBL

CHEMBL32128

PubChem

28079361

ZINC

ZINC19148537

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, 23^rd March 2026

2'-CYANO-2,3,4-TRIMETHOXY-1,1'-BIPHENYL

Structure

Physicochemical Descriptors

Pharmacology

Cross References