BMS-823778

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Search structure


Synonyms	Bms-823778
Status
Molecule Category	Mixture
UNII	8JYO8VTR11


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

Structure


InChI Key	PTIFVLOBVCIMKL-UHFFFAOYSA-N
Smiles	CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChI	InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H19Cl2N3O
Molecular Weight	364.28
AlogP	3.69
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.42
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	23.0

Bioactivity

Mechanism of Action	Action	Reference
11-beta-hydroxysteroid dehydrogenase 1 inhibitor	INHIBITOR	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	-	1	-
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	-	-	-	20-31

Assay Description	Organism	Bioactivity	Reference
Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay	Homo sapiens	0.9 nM		Inhibition of recombinant human 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay	Homo sapiens	2.3 nM
Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay	Mus musculus	380.0 nM		Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay	Mus musculus	600.0 nM
Inhibition of recombinant cynomolgus monkey 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay	Macaca fascicularis	7.0 nM
Inhibition of human ERG at 10 uM by whole-cell patch clamp method relative to control	Homo sapiens	19.8 %
Inhibition of human ERG at 30 uM by whole-cell patch clamp method relative to control	Homo sapiens	31.2 %

Cross References

Resources	Reference
ChEMBL	CHEMBL4301600
FDA SRS	8JYO8VTR11
Guide to Pharmacology	10158
PDB	HJG
PubChem	54669979
SureChEMBL	SCHEMBL646462
ChEMBL	CHEMBL4297457
FDA SRS	C82R061MZ5
Guide to Pharmacology	10158
PubChem	54669979
SureChEMBL	SCHEMBL647628

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).