BDBM50514105 CHEMBL4441731

SMILES: O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1

InChI Key: InChIKey=RUMWHMMFUXGDRP-UHFFFAOYSA-N

Data: 4 KI  3 IC50  5 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 12 hits for monomerid = 50514105   

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
Histamine H3 receptor (Mus musculus)	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]NAMH from mouse H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Histamine receptor (H3 and H4) (Homo sapiens (Human))	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]NAMH from human H4R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Histamine H4 Receptor (Mus musculus (mouse))	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]histamine from mouse H4R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by ...				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	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	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by ...				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.316	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Agonist activity at human H3R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with...				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Histamine receptor (H3 and H4) (Homo sapiens (Human))	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.20	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Agonist activity at human H4R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with...				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	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	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by ...				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Histamine H4 Receptor (Mus musculus (mouse))	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Agonist activity at mouse H4R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with...				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Agonist activity at human H3R expressed on HEK293T cells by [35S]GTPgammaS binding assay				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair
Histamine H3 receptor (Mus musculus)	BDBM50514105 (CHEMBL4441731) Show SMILES O.OC(=O)\C=C\C(O)=O.CCCNC1CN(C1)c1ccnc(N)n1 Show InChI InChI=1S/C10H17N5/c1-2-4-12-8-6-15(7-8)9-3-5-13-10(11)14-9/h3,5,8,12H,2,4,6-7H2,1H3,(H2,11,13,14)	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.100	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Agonist activity at mouse H3R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with...				J Med Chem 62: 10848-10866 (2019) Article DOI: 10.1021/acs.jmedchem.9b01462
					More data for this Ligand-Target Pair