BDBM50504024 CHEMBL4461925

SMILES: Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1

InChI Key: InChIKey=WQWHBQYUWSARDT-INIZCTEOSA-N

Data: 8 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 13 hits for monomerid = 50504024   

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
1,3-beta-glucan synthase component GSC2 (Saccharomyces cerevisiae)	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
OncoArendi Therapeutics SA Curated by ChEMBL					Assay Description Displacement of Tracer Red from human ERG by fluorescence polarization assay				J Med Chem 62: 7126-7145 (2019) Article DOI: 10.1021/acs.jmedchem.9b00681
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GSC2 (Saccharomyces cerevisiae)	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
OncoArendi Therapeutics SA Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO-K1 cells by automated Patch Clamp method				J Med Chem 62: 7126-7145 (2019) Article DOI: 10.1021/acs.jmedchem.9b00681
					More data for this Ligand-Target Pair
Chitotriosidase-1 (Homo sapiens (Human))	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
OncoArendi Therapeutics SA Curated by ChEMBL					Assay Description Inhibition of full-length C-terminal his-tagged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumb...				J Med Chem 62: 7126-7145 (2019) Article DOI: 10.1021/acs.jmedchem.9b00681
					More data for this Ligand-Target Pair
Acidic mammalian chitinase (Homo sapiens (Human))	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
OncoArendi Therapeutics SA Curated by ChEMBL					Assay Description Inhibition of full-length C-terminal his-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activ...				J Med Chem 62: 7126-7145 (2019) Article DOI: 10.1021/acs.jmedchem.9b00681
					More data for this Ligand-Target Pair
Chitotriosidase-1 (Mus musculus)	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
OncoArendi Therapeutics SA Curated by ChEMBL					Assay Description Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylum...				J Med Chem 62: 7126-7145 (2019) Article DOI: 10.1021/acs.jmedchem.9b00681
					More data for this Ligand-Target Pair
Acidic mammalian chitinase (Mus musculus)	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
OncoArendi Therapeutics SA Curated by ChEMBL					Assay Description Inhibition of full-length C-terminal his-tagged mouse acidic mammalian chitinase expressed in CHO-K1 cells assessed as reduction in chitinolytic acti...				J Med Chem 62: 7126-7145 (2019) Article DOI: 10.1021/acs.jmedchem.9b00681
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GSC2 (Saccharomyces cerevisiae)	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
OncoArendi Therapeutics SA Curated by ChEMBL					Assay Description Displacement of [3H]DA from rat dopamine transporter after 15 mins by scintillation counting analysis				J Med Chem 62: 7126-7145 (2019) Article DOI: 10.1021/acs.jmedchem.9b00681
					More data for this Ligand-Target Pair
Chitotriosidase-1 (Homo sapiens (Human))	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Chitotriosidase-1 (Mus musculus)	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Acidic mammalian chitinase (Homo sapiens (Human))	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Acidic mammalian chitinase (Mus musculus)	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50504024 (CHEMBL4461925) Show SMILES Nc1n[nH]c(n1)N1CCC(CC1)N1CCOC[C@@H]1Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C18H25ClN6O/c19-14-3-1-13(2-4-14)11-16-12-26-10-9-25(16)15-5-7-24(8-6-15)18-21-17(20)22-23-18/h1-4,15-16H,5-12H2,(H3,20,21,22,23)/t16-/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
OncoArendi Therapeutics SA Curated by ChEMBL					Assay Description Inhibition of radioligand binding to human dopamine transporter by radioligand binding assay				J Med Chem 62: 7126-7145 (2019) Article DOI: 10.1021/acs.jmedchem.9b00681
					More data for this Ligand-Target Pair