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Histamine; Nω-Me 

AlkaPlorer ID: AK300492

Synonym: N-Methylhistamine 

IUPAC Name: 2-(1H-imidazol-5-yl)-N-methylethanamine

Structure

SMILES: CNCCC1=CN=CN1

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InChI: InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)

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InChIKey: PHSPJQZRQAJPPF-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 125.17499999999998

TPSA？: 40.71

MolLogP？: 0.1715999999999998

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cavia porcellus Histamine H1 receptor Activity 72.0 None 10.1021/jm00163a001
Cavia porcellus Histamine H2 receptor Activity 74.0 None 10.1021/jm00163a001
Cavia porcellus Histamine H3 receptor Ki 2.512 nM 10.1021/jm7014149
Cavia porcellus Histamine H3 receptor pD2 7.8 None 10.1021/jm7014149
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Cytochrome P450 1A2 AC50 1000000000.0 nM None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Histamine H3 receptor EC50 0.3981 nM 10.1016/j.bmcl.2010.10.041
Homo sapiens Histamine H3 receptor Intrinsic activity 1.0 None 10.1016/j.bmcl.2010.10.041
Homo sapiens Histamine H3 receptor Ki 3.981 nM 10.1016/j.bmcl.2010.10.041
Homo sapiens Histamine H4 receptor EC50 794.33 nM 10.1016/j.bmcl.2010.10.041
Homo sapiens Histamine H4 receptor Intrinsic activity 1.0 None 10.1016/j.bmcl.2010.10.041
Homo sapiens Histamine H4 receptor Ki 316.23 nM 10.1016/j.bmcl.2010.10.041
Homo sapiens Histone acetyltransferase GCN5 Potency 22387.2 nM None
Homo sapiens Histone deacetylase 6 Inhibition -2.79 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 6.94 % 10.6019/CHEMBL4808148
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Microtubule-associated protein tau Potency 79.4 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 1191.7 nM None
Mus musculus Histamine H3 receptor Ki 19.0 nM 10.1016/j.bmcl.2009.06.025
Rattus norvegicus Histamine H3 receptor pD2 7.7 None 10.1021/jm980408v
Rattus norvegicus Rattus norvegicus pD2 8.7 None 10.1021/jm00163a001
Rattus norvegicus Rattus norvegicus Ratio_EC50 270.0 None 10.1021/jm00163a001
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 14.78 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 24.62 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.05 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.23 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 39.96 % 10.21203/rs.3.rs-23951/v1
None Unchecked Ratio EC50 80.0 None 10.1016/j.bmcl.2010.10.041

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010755 CNCCc1c[nH]cn1>>CN enzymemap_22523
AKRT010756 CNCCc1c[nH]cn1>>O=CCc1c[nH]cn1 enzymemap_22523
AKRT014657 C[SAH].NCCc1c[nH]cn1>>CNCCc1c[nH]cn1 enzymemap_27791