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	USRWSSVQAGNWRI-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c2n[nH]c(S)n2
InChI	InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)

InChI Key

USRWSSVQAGNWRI-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c2n[nH]c(S)n2

InChI

InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)

Property Name	Value
Molecular Formula	C9H9N3OS
Molecular Weight	207.25
AlogP	2.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	89.6
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H9N3OS

Molecular Weight

207.25

AlogP

2.1

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

89.6

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

14.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	-	-	-	16.9-37.9

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mus musculus

16.9-37.9

Resources	Reference
ChEMBL	CHEMBL1334528
SureChEMBL	SCHEMBL2485799
ZINC	ZINC13114993

Resources

Reference

ChEMBL

CHEMBL1334528

SureChEMBL

SCHEMBL2485799

ZINC

ZINC13114993

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

SID7974016

Structure

Physicochemical Descriptors

Pharmacology

Cross References