Details of the Drug

General Information of Drug (ID: DMXNFU5)

Drug Name
JNJ-16567083
Synonyms
JNJ-16567083; CHEMBL253345; CHEMBL188906; CHEMBL1645348; EMQMCM; GTPL7442; SCHEMBL8352668; BDBM50231750; BDBM50333368; BDBM50171313; L021349; R-193845; (3-ethyl-2-methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone; (3-ethyl-2-methylquinolin-6-yl)(4-methoxycyclohexyl)methanone; (3-ethyl-2-methyl-quinolin-6-yl)(4-methoxy-cyclohexyl)methanone; (3-Ethyl-2-methyl-quinolin-6-yl)-(4-methoxy-cyclohexyl)-methanone
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 311.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H25NO2
IUPAC Name
(3-ethyl-2-methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone
Canonical SMILES
CCC1=C(N=C2C=CC(=CC2=C1)C(=O)C3CCC(CC3)OC)C
InChI
InChI=1S/C20H25NO2/c1-4-14-11-17-12-16(7-10-19(17)21-13(14)2)20(22)15-5-8-18(23-3)9-6-15/h7,10-12,15,18H,4-6,8-9H2,1-3H3
InChIKey
VEURHZYLLRSEGL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9948645
TTD ID
D0B3HH
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 1 (mGluR1) TTVBPDM GRM1_HUMAN Modulator (allosteric modulator) [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Metabotropic glutamate receptor 1 (mGluR1) DTT GRM1 2.31E-01 -0.05 -0.2
Metabotropic glutamate receptor 1 (mGluR1) DTT GRM1 2.46E-02 0.11 0.74
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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7442).
2 A positron emission tomography radioligand for the in vivo labeling of metabotropic glutamate 1 receptor: (3-ethyl-2-[11C]methyl-6-quinolinyl)(cis- 4-methoxycyclohexyl)methanone. J Med Chem. 2005 Aug11;48(16):5096-9.