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	GWTGXTOSQZEXTD-LFIBNONCSA-N
Smiles	COc1ccc(\C=C\2/Cc3ccccc3C2=O)cc1OCCCCl
InChI	InChI=1S/C20H19ClO3/c1-23-18-8-7-14(12-19(18)24-10-4-9-21)11-16-13-15-5-2-3-6-17(15)20(16)22/h2-3,5-8,11-12H,4,9-10,13H2,1H3/b16-11+

InChI Key

GWTGXTOSQZEXTD-LFIBNONCSA-N

Smiles

COc1ccc(\C=C\2/Cc3ccccc3C2=O)cc1OCCCCl

InChI

InChI=1S/C20H19ClO3/c1-23-18-8-7-14(12-19(18)24-10-4-9-21)11-16-13-15-5-2-3-6-17(15)20(16)22/h2-3,5-8,11-12H,4,9-10,13H2,1H3/b16-11+

Property Name	Value
Molecular Formula	C20H19ClO3
Molecular Weight	342.82
AlogP	4.5
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H19ClO3

Molecular Weight

342.82

AlogP

4.5

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Heavy Atoms

24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1	-	-	-	-	8

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	8

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
ChEMBL	CHEMBL2235947
PubChem	68932678
SureChEMBL	SCHEMBL4150331

Resources

Reference

ChEMBL

CHEMBL2235947

PubChem

68932678

SureChEMBL

SCHEMBL4150331

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-[3-(3-CHLOROPROPOXY)-4-METHOXYBENZYLIDENE]-INDAN-1-ONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References