EcoDrugPlus


Molecule Category	Free-form
UNII	6QX8U7AHB4
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	PQUGCKBLVKJMNT-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)n2nc(cc2c3ccc(Cl)cc3)C(F)(F)F
InChI	InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

InChI Key

PQUGCKBLVKJMNT-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)n2nc(cc2c3ccc(Cl)cc3)C(F)(F)F

InChI

InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3

Property Name	Value
Molecular Formula	C17H12ClF3N2O
Molecular Weight	352.74
AlogP	5.89
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	27.05
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H12ClF3N2O

Molecular Weight

352.74

AlogP

5.89

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

27.05

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

24.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	-	34.9-92

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

34.9-92

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	92
Ovis aries	-	-	-	-	34.9-36.71

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Ovis aries

34.9-36.71

Resources	Reference
ChEMBL	CHEMBL26915
FDA SRS	6QX8U7AHB4
PubChem	4306515
SureChEMBL	SCHEMBL676921
ZINC	ZINC02391787

Resources

Reference

ChEMBL

FDA SRS

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

SC-560

Structure

Physicochemical Descriptors

Pharmacology

Cross References