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BDBM50169438 CHEMBL3804898::US9481677, 63

SMILES: Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncccn1

InChI Key: InChIKey=PMKRZNNFJGGOGE-UHFFFAOYSA-N

Data: 7 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50169438   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50169438
PNG
(CHEMBL3804898 | US9481677, 63)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncccn1
Show InChI InChI=1S/C23H14ClF2N5O4S/c24-13-3-5-18(14(9-13)12-2-4-19-15(8-12)22(27)30-35-19)34-20-10-17(26)21(11-16(20)25)36(32,33)31-23-28-6-1-7-29-23/h1-11H,(H2,27,30)(H,28,29,31)
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PC sid
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US Patent
n/an/a 4.40n/an/an/an/an/an/a



XENON PHARMACEUTICALS INC.

US Patent


Assay Description
Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (Nav's), and...


US Patent US9481677 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BQT
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50169438
PNG
(CHEMBL3804898 | US9481677, 63)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncccn1
Show InChI InChI=1S/C23H14ClF2N5O4S/c24-13-3-5-18(14(9-13)12-2-4-19-15(8-12)22(27)30-35-19)34-20-10-17(26)21(11-16(20)25)36(32,33)31-23-28-6-1-7-29-23/h1-11H,(H2,27,30)(H,28,29,31)
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n/an/a 4.40n/an/an/an/an/an/a



Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by...


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50169438
PNG
(CHEMBL3804898 | US9481677, 63)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncccn1
Show InChI InChI=1S/C23H14ClF2N5O4S/c24-13-3-5-18(14(9-13)12-2-4-19-15(8-12)22(27)30-35-19)34-20-10-17(26)21(11-16(20)25)36(32,33)31-23-28-6-1-7-29-23/h1-11H,(H2,27,30)(H,28,29,31)
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n/an/a 570n/an/an/an/an/an/a



Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using warfarin as substrate after 30 mins by LC/MS/MS analysis


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50169438
PNG
(CHEMBL3804898 | US9481677, 63)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncccn1
Show InChI InChI=1S/C23H14ClF2N5O4S/c24-13-3-5-18(14(9-13)12-2-4-19-15(8-12)22(27)30-35-19)34-20-10-17(26)21(11-16(20)25)36(32,33)31-23-28-6-1-7-29-23/h1-11H,(H2,27,30)(H,28,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 30 mins by LC/MS/MS analysis


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50169438
PNG
(CHEMBL3804898 | US9481677, 63)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncccn1
Show InChI InChI=1S/C23H14ClF2N5O4S/c24-13-3-5-18(14(9-13)12-2-4-19-15(8-12)22(27)30-35-19)34-20-10-17(26)21(11-16(20)25)36(32,33)31-23-28-6-1-7-29-23/h1-11H,(H2,27,30)(H,28,29,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC/MS/MS analysis


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50169438
PNG
(CHEMBL3804898 | US9481677, 63)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncccn1
Show InChI InChI=1S/C23H14ClF2N5O4S/c24-13-3-5-18(14(9-13)12-2-4-19-15(8-12)22(27)30-35-19)34-20-10-17(26)21(11-16(20)25)36(32,33)31-23-28-6-1-7-29-23/h1-11H,(H2,27,30)(H,28,29,31)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 30 mins by LC/MS/MS analysis


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50169438
PNG
(CHEMBL3804898 | US9481677, 63)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncccn1
Show InChI InChI=1S/C23H14ClF2N5O4S/c24-13-3-5-18(14(9-13)12-2-4-19-15(8-12)22(27)30-35-19)34-20-10-17(26)21(11-16(20)25)36(32,33)31-23-28-6-1-7-29-23/h1-11H,(H2,27,30)(H,28,29,31)
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CHEMBL
PC cid
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone/midazolam as substrate after 30 mins by LC/MS/MS analysis


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair