EcoDrugPlus


Synonyms	Pf-06840003
Status
Molecule Category	Free-form
UNII	5K1FUI0T2C
EPA CompTox	DTXSID00630149


InChI Key	MXKLDYKORJEOPR-UHFFFAOYSA-N
Smiles	O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChI	InChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)

Property Name	Value
Molecular Formula	C12H9FN2O2
Molecular Weight	232.21
AlogP	1.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	61.96
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	17.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	70-410	320	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Canis lupus familiaris	-	590	-	-	-
Homo sapiens	-	70-410	320	-	-
Mus musculus	-	94	-	-	-

Resources	Reference
ChEMBL	CHEMBL4086143
FDA SRS	5K1FUI0T2C
Guide to Pharmacology	9565
PubChem	23063810
SureChEMBL	SCHEMBL5463464

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

PF-06840003

Structure

Physicochemical Descriptors

Pharmacology

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