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SMILES: CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S

InChI Key: InChIKey=QNKLBACGOUFKKR-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 312245   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Myeloperoxidase (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description The pharmacological activity of compounds disclosed herein was tested in the following screen (Test A) in which the compounds were tested in the pres...				US Patent US9616063 (2017) BindingDB Entry DOI: 10.7270/Q2Q24296
					More data for this Ligand-Target Pair
Thyroid peroxidase (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description To detect thyroid peroxidase (TPO) inhibitory activity, the production of hypoiodous acid (HOI) was quantified. HOI was detected by reacting it with ...				US Patent US9616063 (2017) BindingDB Entry DOI: 10.7270/Q2Q24296
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description MPO: The pharmacological activity of compounds disclosed herein was tested in the following screen (Test A) in which the compounds were tested in the...				US Patent US10016430 (2018) BindingDB Entry DOI: 10.7270/Q2WW7M2N
					More data for this Ligand-Target Pair
Thyroid peroxidase (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca AB US Patent					Assay Description MPO: The pharmacological activity of compounds disclosed herein was tested in the following screen (Test A) in which the compounds were tested in the...				US Patent US10016430 (2018) BindingDB Entry DOI: 10.7270/Q2WW7M2N
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
ASTRAZENECA AB US Patent					Assay Description Methods for the determination of MPO inhibitory activity are disclosed in WO 02/090575. The pharmacological activity of compounds disclosed herein wa...				US Patent US11000525 (2021) BindingDB Entry DOI: 10.7270/Q2QJ7MD4
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02141 BindingDB Entry DOI: 10.7270/Q2WD44KM
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02141 BindingDB Entry DOI: 10.7270/Q2WD44KM
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02141 BindingDB Entry DOI: 10.7270/Q2WD44KM
					More data for this Ligand-Target Pair
Thyroid peroxidase (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02141 BindingDB Entry DOI: 10.7270/Q2WD44KM
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02141 BindingDB Entry DOI: 10.7270/Q2WD44KM
					More data for this Ligand-Target Pair
Thyroid peroxidase (Homo sapiens (Human))	BDBM312245 (1-{4-Chloro-2-[(methylamino)methyl]benzyl}-2-thiox...) Show SMILES CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$| Show InChI InChI=1S/C15H15ClN4OS/c1-17-7-10-6-11(16)3-2-9(10)8-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,17-18H,7-8H2,1H3,(H,19,21,22)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
ASTRAZENECA AB US Patent					Assay Description Methods for the determination of MPO inhibitory activity are disclosed in WO 02/090575. The pharmacological activity of compounds disclosed herein wa...				US Patent US11000525 (2021) BindingDB Entry DOI: 10.7270/Q2QJ7MD4
					More data for this Ligand-Target Pair