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	COPFXRSZAMNVNM-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C2CC(=NO2)c3ccc(OC)cc3OC
InChI	InChI=1S/C18H19NO4/c1-20-13-6-4-12(5-7-13)17-11-16(19-23-17)15-9-8-14(21-2)10-18(15)22-3/h4-10,17H,11H2,1-3H3

InChI Key

COPFXRSZAMNVNM-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C2CC(=NO2)c3ccc(OC)cc3OC

InChI

InChI=1S/C18H19NO4/c1-20-13-6-4-12(5-7-13)17-11-16(19-23-17)15-9-8-14(21-2)10-18(15)22-3/h4-10,17H,11H2,1-3H3

Property Name	Value
Molecular Formula	C18H19NO4
Molecular Weight	313.35
AlogP	3.17
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	49.28
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H19NO4

Molecular Weight

313.35

AlogP

3.17

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

49.28

Heavy Atoms

23.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase	-	67000	-	48000	65.8

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase

67000

48000

65.8

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	67000	-	48000	65.8

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

67000

48000

65.8

Resources	Reference
ChEMBL	CHEMBL2259741
PubChem	76330041

Resources

Reference

ChEMBL

CHEMBL2259741

PubChem

76330041

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

3-(2,4-DIMETHOXY-PHENYL)-5-(4-METHOXY-PHENYL)-4,5-DIHYDRO-ISOXAZOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References