Histamine; 1H-form, N1-Me
AlkaPlorer ID: AK011380
Synonym: tele-Methylhistamine
IUPAC Name: 2-(1-methylimidazol-4-yl)ethylazanium
Structure
SMILES: CN1C=NC(CC[NH3+])=C1
InChI: InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1
InChIKey: FHQDWPCFSJMNCT-UHFFFAOYSA-O
Reference
PubChem CID: 25245502
CAS: 501-75-7
LOTUS: LTS0263159
NPASS: NPC326248
COCONUT: CNP0415799
Source
Properties Information
Molecule Weight: 126.183
TPSA？: 45.46
MolLogP？: -0.795499999999999
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cavia porcellus | Cavia porcellus | EC50 | 3300.0 | nM | 10.1021/jm00168a024 |
| Cavia porcellus | Cavia porcellus | EC50 | 13800.0 | nM | 10.1021/jm00168a024 |
| Cavia porcellus | Histamine H1 receptor | Activity | 0.01 | None | 10.1021/jm00163a001 |
| Cavia porcellus | Histamine H2 receptor | Activity | 0.1 | None | 10.1021/jm00163a001 |
| Homo sapiens | Cytochrome P450 1A2 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | Potency | 39810.7 | nM | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C9 | Potency | 39810.7 | nM | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | nan | None | None |
| Homo sapiens | Histamine H3 receptor | Ki | 20000.0 | nM | 10.1016/j.bmcl.2016.09.049 |
| Homo sapiens | Histamine H4 receptor | Ki | 11000.0 | nM | 10.1016/j.bmcl.2016.09.049 |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 7943.3 | nM | None |
| Homo sapiens | Serine/threonine-protein kinase mTOR | Potency | 3288.5 | nM | None |
| Homo sapiens | Thyroid stimulating hormone receptor | Potency | 6309.6 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 500000.0 | nM | 10.1016/s0960-894x(02)00289-5 |
| Rattus norvegicus | Rattus norvegicus | Ratio_EC50 | 4.0 | None | 10.1021/jm00163a001 |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Potency | 446.7 | nM | None |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 27.43 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 0.08 | % | 10.6019/CHEMBL4495565 |
| Trypanosoma brucei | 6-phospho-1-fructokinase | Potency | 5.4 | nM | None |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/jm00168a024 |
| None | Unchecked | C20 | 0.7 | uM l-1 | 10.1021/jm00168a024 |