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name Structure Reference Source Properties Activities Metabolism

2-benzyl-4,5-dihydro-1H-imidazole

AlkaPlorer ID: AK011674

Synonym: None

IUPAC Name: 2-benzyl-4,5-dihydro-1H-imidazole

Structure

SMILES: C1=CC=C(CC2=NCCN2)C=C1

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InChI: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)

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InChIKey: JIVZKJJQOZQXQB-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 160.22000000000003

TPSA？: 24.39

MolLogP？: 1.2308

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adrenergic receptor alpha-1 Kd 3890.45 nM 10.1021/jm00370a011
Homo sapiens Adrenergic receptor alpha-2 pC30 6.15 None 10.1021/jm00370a011
Homo sapiens Alpha-1a adrenergic receptor AC50 1900.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 840.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 7799.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 5000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump AC50 300000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 1000000.0 nM 10.1124/dmd.112.047068
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 AC50 10000.0 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 15848.93 nM None
Homo sapiens Cytochrome P450 2D6 Potency 15848.9 nM None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -53.44 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -3.54 % 10.6019/CHEMBL4808148
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 177.8 nM None
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1b (5-HT1b) receptor Ki 10000.0 nM 10.1016/j.bmcl.2004.06.085
Homo sapiens Serotonin 1b (5-HT1b) receptor Ki 10000.0 nM 10.1021/jm970513p
Homo sapiens Serotonin 1d (5-HT1d) receptor Ki 10000.0 nM 10.1016/j.bmcl.2004.06.085
Homo sapiens Serotonin 1d (5-HT1d) receptor Ki 10000.0 nM 10.1021/jm970513p
Homo sapiens Serotonin 1 receptors; 5-HT1B & 5-HT1D Selectivity nan None 10.1021/jm970513p
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thyroid stimulating hormone receptor Potency 15848.9 nM None
Homo sapiens Trace amine-associated receptor 1 Ki 1640.0 nM 10.1016/j.bmcl.2012.06.060
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Plasmodium falciparum Plasmodium falciparum Potency 4547.9 nM None
Rattus norvegicus Adrenergic receptor alpha Selectivity index -0.89 None 10.1021/jm00370a011
Rattus norvegicus Adrenergic receptor alpha Selectivity index -0.16 None 10.1021/jm00370a011
Rattus norvegicus Adrenergic receptor alpha-1 IC50 2100.0 nM 10.1021/jm00370a011
Rattus norvegicus Adrenergic receptor alpha-1 Kd 2187.76 nM 10.1021/jm00370a011
Rattus norvegicus Adrenergic receptor alpha-2 IC50 280.0 nM 10.1021/jm00370a011
Rattus norvegicus Adrenergic receptor alpha-2 Kd 1513.56 nM 10.1021/jm00370a011
Rattus norvegicus Adrenergic receptor alpha-2 Ki 180.0 nM 10.1021/jm00354a001
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Colon log%Abs 0.6 None 10.1021/jm00211a010
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Peripheral myelin protein 22 Potency 2751.3 nM None
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.bmc.2012.02.009
Rattus norvegicus Rattus norvegicus ED50 1.05 mg.kg-1 10.1016/j.ejmech.2009.04.028
Rattus norvegicus Rattus norvegicus ED50 3.4 mg.kg-1 10.1016/j.bmc.2012.02.009
Rattus norvegicus Small intestine log%Abs 0.78 None 10.1021/jm00211a010
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
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None No relevant target LogD -2.35 None 10.1021/jm00211a010
None No relevant target LogP 2.65 None 10.1021/jm00211a010
None No relevant target pKa 3.5 None 10.1021/jm00211a010
None No relevant target pKa 5.0 None 10.1021/jm00211a010
None No relevant target pKa_B1 10.7 None 10.6019/CHEMBL3301361
None Unchecked Ratio Ki 0.06 None 10.1016/j.bmcl.2012.06.060
None Unchecked Selectivity index -0.74 None 10.1021/jm00370a011

Metabolism Information