EcoDrugPlus


Molecule Category	Free-form
UNII	31M2U1DVID
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

UNII

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	CZQHHVNHHHRRDU-UHFFFAOYSA-N
Smiles	O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4
InChI	InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

InChI Key

CZQHHVNHHHRRDU-UHFFFAOYSA-N

Smiles

O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4

InChI

InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

Property Name	Value
Molecular Formula	C19H17NO3
Molecular Weight	307.34
AlogP	3.34
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	38.77
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H17NO3

Molecular Weight

307.34

AlogP

3.34

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

38.77

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

23.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Transferase	-	7260	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Transferase

7260

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	7260	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

7260

Resources	Reference
ChEMBL	CHEMBL98350
FDA SRS	31M2U1DVID
PDB	LY2
PubChem	3973
SureChEMBL	SCHEMBL94377
ZINC	ZINC37858693

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

LY-294002

Structure

Physicochemical Descriptors

Pharmacology

Cross References