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BDBM50207516 CHEMBL3942511

SMILES: Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C

InChI Key:

Data: 8 IC50  12 EC50

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 20 hits for monomerid = 50207516   
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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-Methylscopolamine from human M2 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 6.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of ghrelin receptor (unknown origin) by radioligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-Methylscopolamine from human M3 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a 550n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
CHRM5


(RAT)
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to rat M5 receptor by radio-ligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 2.39E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to rat M2 receptor by radio-ligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(RAT)
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to rat M3 receptor by radio-ligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 520n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-Paroxetine from recombinant human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a 30n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a 550n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
PDB
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-Methylscopolamine from human M1 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(RAT)
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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UniChem
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n/an/an/an/a 30n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqui5 by calcium mobilization assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 150n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-RTI-55 from recombinant human DAT expressed in CHO-S cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to human M5 receptor by radio-ligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/an/an/a>3.00E+4n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to rat M1 receptor by radio-ligand binding assay


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a 1.50E+3n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H] GR-65630 from recombinant human 5-HT3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50207516
PNG
(CHEMBL3942511)
Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)S(F)(F)(F)(F)F)c(N)c2c1C
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 27: 171-175 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.086
BindingDB Entry DOI: 10.7270/Q2WM1GC0
More data for this
Ligand-Target Pair