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	FOPBKSWBMQBQPU-UHFFFAOYSA-N
Smiles	COc1c2C=CC(C)(C)Oc2ccc1C3=NOC(C3)c4ccccc4
InChI	InChI=1S/C21H21NO3/c1-21(2)12-11-16-18(24-21)10-9-15(20(16)23-3)17-13-19(25-22-17)14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3

InChI Key

FOPBKSWBMQBQPU-UHFFFAOYSA-N

Smiles

COc1c2C=CC(C)(C)Oc2ccc1C3=NOC(C3)c4ccccc4

InChI

InChI=1S/C21H21NO3/c1-21(2)12-11-16-18(24-21)10-9-15(20(16)23-3)17-13-19(25-22-17)14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3

Property Name	Value
Molecular Formula	C21H21NO3
Molecular Weight	335.4
AlogP	3.99
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	40.04
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H21NO3

Molecular Weight

335.4

AlogP

3.99

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

40.04

Heavy Atoms

25.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase	-	70000	-	30000	64.2

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase

70000

30000

64.2

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	70000	-	30000	64.2

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

70000

30000

64.2

Resources	Reference
ChEMBL	CHEMBL2259737
PubChem	71463479

Resources

Reference

ChEMBL

CHEMBL2259737

PubChem

71463479

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-(5-METHOXY-2,2-DIMETHYL-2H-CHROMEN-6-YL)-5 PHENYL-4,5-DIHYDRO-ISOXAZOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References