KD7040


Synonyms	Kd7040
Status
Molecule Category	UNKNOWN


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

Structure


InChI Key	ZJFFPGMGWOEQLF-UHFFFAOYSA-N
Smiles	CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChI	InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H20N6O2S
Molecular Weight	372.45
AlogP	2.07
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	77.33
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	26.0

Bioactivity

Mechanism of Action	Action	Reference
Nitric oxide synthase, inducible inhibitor	INHIBITOR	PubMed


Protein: Nitric oxide synthase, inducible Description: Nitric oxide synthase, inducible Organism : Homo sapiens P35228 ENSG00000007171

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	17300	7	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay	Homo sapiens	8.0 nM
Inhibition of human iNOS	Homo sapiens	7.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1911882
SureChEMBL	SCHEMBL3560291
ZINC	ZINC000035277161

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).

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).