PF-06840003

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Search structure


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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


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)

Physicochemical Descriptors

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

Assay Description	Organism	Bioactivity	Reference
Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay	Homo sapiens	150.0 nM
Binding affinity to ferric form of human recombinant IDO-1 in absence of oxygen	Homo sapiens	320.0 nM
Inhibition of human recombinant IDO-1 using tryptophan as substrate after 22 mins by LC-MS/MS method	Homo sapiens	410.0 nM
Inhibition of dog IDO-1 using tryptophan as substrate after 22 mins by LC-MS/MS method	Canis lupus familiaris	590.0 nM
Inhibition of human ERG up to 300 uM relative to control	Homo sapiens	50.0 %
In vivo inhibition of human IDO-1 expressed in non-tumor-bearing mouse assessed as reduction in plasma L-kynurenine levels at >= 200 mg/kg after 1 hr relative to control	Mus musculus	54.0 %
Inhibition of IDO1 in mouse P815 Clone 12 cells assessed as reduction in kynurenine production incubated for 16 to 18 hrs	Mus musculus	94.0 nM
Inhibition of human recombinant IDO1 assessed as reduction in kynurenine production incubated fro 15 mins using L-Trp substrate	Homo sapiens	410.0 nM
Inhibition of IDO1 in irradiated human SKOV3 cells co-cultured with human PBMCs assessed as rescue of T-cell proliferation by [3H]-thymidine incorporation assay	Homo sapiens	70.0 nM
In vivo inhibition of IDO1 in malignant glioma patient assessed as reduction in intratumoral kynurenine levels relative to control	Homo sapiens	80.0 %
Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs	Homo sapiens	210.0 nM
Inhibition of recombinant full-length human IDO1 by mass spectrometric analysis	Homo sapiens	410.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	4.28 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.01 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.01 %
Inhibition of recombinant human full length IDO1 by mass spectrometry based enzymatic assay	Homo sapiens	410.0 nM
Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by RFMS assay	Homo sapiens	216.0 nM
Inhibition of human IDO1	Homo sapiens	410.0 nM

Related Entries

Cross References

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

CONTENTS

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).