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BDBM50390072 CHEMBL2069427

SMILES: COc1cnc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(COCC(F)(F)F)nc1

InChI Key: InChIKey=LRHQXIQLHVPUNA-INIZCTEOSA-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 = 50390072   
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 5 subunit alpha


(Homo sapiens (Human))
BDBM50390072
PNG
(CHEMBL2069427)
Show SMILES COc1cnc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(COCC(F)(F)F)nc1 |r|
Show InChI InChI=1S/C23H21F3N4O4/c1-32-21-10-28-19(9-29-21)17-3-2-4-20-18(17)7-16(12-34-20)30-22(31)14-5-6-15(27-8-14)11-33-13-23(24,25)26/h2-6,8-10,16H,7,11-13H2,1H3,(H,30,31)/t16-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human voltage-gated Na channel 1.5 by cell based patch clamp technique


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50390072
PNG
(CHEMBL2069427)
Show SMILES COc1cnc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(COCC(F)(F)F)nc1 |r|
Show InChI InChI=1S/C23H21F3N4O4/c1-32-21-10-28-19(9-29-21)17-3-2-4-20-18(17)7-16(12-34-20)30-22(31)14-5-6-15(27-8-14)11-33-13-23(24,25)26/h2-6,8-10,16H,7,11-13H2,1H3,(H,30,31)/t16-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human voltage-gated Na channel 1.7 by cell based patch clamp technique


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.2 (Nav1.2)


(Homo sapiens (Human))
BDBM50390072
PNG
(CHEMBL2069427)
Show SMILES COc1cnc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(COCC(F)(F)F)nc1 |r|
Show InChI InChI=1S/C23H21F3N4O4/c1-32-21-10-28-19(9-29-21)17-3-2-4-20-18(17)7-16(12-34-20)30-22(31)14-5-6-15(27-8-14)11-33-13-23(24,25)26/h2-6,8-10,16H,7,11-13H2,1H3,(H,30,31)/t16-/m0/s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human voltage-gated Na channel 1.2 by cell based patch clamp technique


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50390072
PNG
(CHEMBL2069427)
Show SMILES COc1cnc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(COCC(F)(F)F)nc1 |r|
Show InChI InChI=1S/C23H21F3N4O4/c1-32-21-10-28-19(9-29-21)17-3-2-4-20-18(17)7-16(12-34-20)30-22(31)14-5-6-15(27-8-14)11-33-13-23(24,25)26/h2-6,8-10,16H,7,11-13H2,1H3,(H,30,31)/t16-/m0/s1
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n/an/a 79.4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay


Bioorg Med Chem Lett 22: 5618-24 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.105
BindingDB Entry DOI: 10.7270/Q2ZC83ZX
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50390072
PNG
(CHEMBL2069427)
Show SMILES COc1cnc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(COCC(F)(F)F)nc1 |r|
Show InChI InChI=1S/C23H21F3N4O4/c1-32-21-10-28-19(9-29-21)17-3-2-4-20-18(17)7-16(12-34-20)30-22(31)14-5-6-15(27-8-14)11-33-13-23(24,25)26/h2-6,8-10,16H,7,11-13H2,1H3,(H,30,31)/t16-/m0/s1
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n/an/a 1.26E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.5 expressed in CHO cells by IonWorks assay


Bioorg Med Chem Lett 22: 5618-24 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.105
BindingDB Entry DOI: 10.7270/Q2ZC83ZX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50390072
PNG
(CHEMBL2069427)
Show SMILES COc1cnc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(COCC(F)(F)F)nc1 |r|
Show InChI InChI=1S/C23H21F3N4O4/c1-32-21-10-28-19(9-29-21)17-3-2-4-20-18(17)7-16(12-34-20)30-22(31)14-5-6-15(27-8-14)11-33-13-23(24,25)26/h2-6,8-10,16H,7,11-13H2,1H3,(H,30,31)/t16-/m0/s1
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n/an/a 1.26E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by IonWorks HT assay


Bioorg Med Chem Lett 22: 5618-24 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.105
BindingDB Entry DOI: 10.7270/Q2ZC83ZX
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50390072
PNG
(CHEMBL2069427)
Show SMILES COc1cnc(cn1)-c1cccc2OC[C@H](Cc12)NC(=O)c1ccc(COCC(F)(F)F)nc1 |r|
Show InChI InChI=1S/C23H21F3N4O4/c1-32-21-10-28-19(9-29-21)17-3-2-4-20-18(17)7-16(12-34-20)30-22(31)14-5-6-15(27-8-14)11-33-13-23(24,25)26/h2-6,8-10,16H,7,11-13H2,1H3,(H,30,31)/t16-/m0/s1
PDB

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n/an/a 5.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716A from CB1 receptor


Bioorg Med Chem Lett 22: 5618-24 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.105
BindingDB Entry DOI: 10.7270/Q2ZC83ZX
More data for this
Ligand-Target Pair