MK-0736

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Search structure


Synonyms	MK0736 Mk-0736 Mk0736
Status
Molecule Category	UNKNOWN
UNII	9RT16RBU2Y


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

Structure


InChI Key	ORQZQBUNAMJFCY-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChI	InChI=1S/C23H30F3N3O2S/c1-3-32(30,31)16-6-9-21-10-13-22(14-11-21,15-12-21)20-28-27-19(29(20)2)17-7-4-5-8-18(17)23(24,25)26/h4-5,7-8H,3,6,9-16H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H30F3N3O2S
Molecular Weight	469.57
AlogP	5.31
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	64.85
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
11-beta-hydroxysteroid dehydrogenase 1 inhibitor	INHIBITOR	PubMed PubMed


Protein: 11-beta-hydroxysteroid dehydrogenase 1 Description: 11-beta-hydroxysteroid dehydrogenase 1 Organism : Homo sapiens P28845 ENSG00000117594

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	2	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of 11beta-HSD1 in ICR mouse assessed as inhibition of conversion of [3H]-cortisone to [3H]-cortisol at 10 mg/kg, po administered 16 hrs before [3H]-cortisone challenge	Mus musculus	63.0 %
Inhibition of 11beta-HSD1 in ICR mouse assessed as inhibition of conversion of [3H]-cortisone to [3H]-cortisol at 10 mg/kg, po administered 4 hrs before [3H]-cortisone challenge	Mus musculus	92.0 %
Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay	Mus musculus	2.4 nM
Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3H]-cortisone to [3H]-cortisol by scintillation proximity assay	Homo sapiens	3.2 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1761322
DrugBank	DB15209
FDA SRS	9RT16RBU2Y
PubChem	22591684
SureChEMBL	SCHEMBL826622
ZINC	ZINC000003960659

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).