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name Structure Reference Source Properties Activities Metabolism

Imidazole

AlkaPlorer ID: AK508165

Synonym: None

IUPAC Name: 1H-imidazole

Structure

SMILES: C1=CNC=N1

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InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

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InChIKey: RAXXELZNTBOGNW-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 68.079

TPSA？: 28.68

MolLogP？: 0.4096999999999999

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cricetulus griseus CHO IC50 3675000.0 nM 10.1016/j.bmc.2010.05.020
Homo sapiens A549 IC50 20000.0 nM 10.1016/j.bmcl.2015.11.092
Homo sapiens A549 IC50 20000.0 nM 10.1016/j.ejmech.2019.02.025
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 35481.3 nM None
Homo sapiens Cytochrome P450 1B1 Ks 1255.0 uM 10.1016/j.bmc.2018.11.045
Homo sapiens Cytochrome P450 3A4 IC50 10000.0 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 398.1 nM None
Homo sapiens Glutaminyl-peptide cyclotransferase IC50 352000.0 nM 10.1021/acsmedchemlett.2c00256
Homo sapiens HL-60 IC50 20000.0 nM 10.1016/j.ejmech.2019.02.025
Homo sapiens Lymphoblastoid cell Potency 199.5 nM None
Homo sapiens MCF7 IC50 20000.0 nM 10.1016/j.bmcl.2015.11.092
Homo sapiens MCF7 IC50 20000.0 nM 10.1016/j.ejmech.2019.02.025
Homo sapiens Nitric-oxide synthase, brain Ki 175000.0 nM 10.1016/j.bmc.2008.04.036
Homo sapiens Nuclear receptor ROR-gamma Potency 33491.5 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase FKBP5 Activity nan None 10.1021/acs.jmedchem.0c00120
Homo sapiens Peptidyl-prolyl cis-trans isomerase FKBP5 Kd 4400000.0 nM 10.1021/acs.jmedchem.0c00120
Homo sapiens Prostaglandin I2 synthase IC50 4000000.0 nM 10.1021/jm00148a009
Homo sapiens SMMC-7721 IC50 20000.0 nM 10.1016/j.ejmech.2019.02.025
Homo sapiens SW480 IC50 20000.0 nM 10.1016/j.bmcl.2015.11.092
Homo sapiens SW480 IC50 20000.0 nM 10.1016/j.ejmech.2019.02.025
Homo sapiens Thromboxane-A synthase IC50 670000.0 nM 10.1021/jm00148a009
Homo sapiens Thromboxane-A synthase Inhibition 67.8 % 10.1021/jm00142a006
Mus musculus Nitric oxide synthase, inducible IC50 40000.0 nM 10.1016/s0960-894x(99)00509-0
Ovis aries Prostaglandin G/H synthase (cyclooxygenase) IC50 10000000.0 nM 10.1021/jm00148a009
Plasmodium falciparum Plasmodium falciparum IC50 368000.0 nM 10.1016/j.bmc.2010.05.020
Rattus norvegicus Epoxide hydrolase 1 E100 0.0088 M 10.1021/jm00146a028
Rattus norvegicus Epoxide hydrolase 1 Log 1/E100 2.05 None 10.1021/jm00146a028
Saccharomyces cerevisiae Saccharomyces cerevisiae IZ 0.0 mm 10.1016/j.ejmech.2010.07.050
None ADMET Ratio IC50 10.0 None 10.1016/j.bmc.2010.05.020
None NON-PROTEIN TARGET IC50 20000.0 nM 10.1016/j.bmcl.2015.11.092
None No relevant target LogP -0.42 None 10.1021/jm00146a028
None No relevant target pKa 6.95 None 10.1021/acs.jmedchem.9b01245
None No relevant target pKa 6.95 None 10.1021/jm300260v
None No relevant target pKa 6.99 None 10.1021/jm00111a020
None No relevant target pKa 6.99 None 10.1021/jm950589q
None No relevant target pKa 6.99 None 10.1021/jm970488n
None No relevant target pKa 7.0 None 10.1021/jm00075a019
None No relevant target pKa 7.0 None 10.1021/jm300343m
None No relevant target pKa 7.14 None 10.1016/S0960-894X(00)80463-1
None No relevant target pKa 14.52 None 10.1021/jm300260v
None Unchecked Activity nan None 10.1016/j.ejmech.2010.07.050
None Unchecked IC50 200000.0 nM 10.1021/jm501719e
None Unchecked Inhibition nan % 10.1021/ml400062c
None Unchecked Kd 2700000.0 nM 10.1021/acs.jmedchem.5b00586
None Unchecked Max enhancement 5.1 None 10.1021/jm00146a028

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004760 CC(=O)[CoA].c1c[nH]cn1>>CC(=O)n1ccnc1 IMIDAZOLE-N-ACETYLTRANSFERASE-RXN
AKRT007201 CCC(=O)[CoA].c1c[nH]cn1>>CCC(=O)c1ncc[nH]1 enzymemap_29456
AKRT007202 CCC(=O)[CoA].c1c[nH]cn1>>CCC(=O)n1ccnc1 enzymemap_29456
AKRT010414 CN(C)c1ccc(/C=C/C(=O)O)cc1.c1c[nH]cn1>>CN(C)c1ccc(/C=C/C(=O)n2ccnc2)cc1 MNXR130541
AKRT014761 C[SAH].c1c[nH]cn1>>Cn1ccnc1 MNXR129386
AKRT015429 Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.c1c[nH]cn1>>Cc1ncc(Cn2ccnc2)c(N)n1 enzymemap_40262
AKRT022331 O=C(/C=C/c1ccccc1)c1ncc[nH]1>>c1c[nH]cn1 enzymemap_53038
AKRT024676 O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.c1c[nH]cn1>>O=c1ccn([C@@H]2O[C@H](COP(=O)(O)n3ccnc3)[C@@H](O)[C@H]2O)c(=O)[nH]1 enzymemap_48460
AKRT024770 O=c1ccn([C@@H]2O[C@H](COP(=O)(O)n3ccnc3)[C@@H](O)[C@H]2O)c(=O)[nH]1>>c1c[nH]cn1 enzymemap_48460