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name Structure Reference Source Properties Activities Metabolism

Imidazole Acetic Acid

AlkaPlorer ID: AK009877

Synonym: None

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

Structure

SMILES: O=C([O-])CC1=CN=CN1

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InChI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1

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InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-M

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 125.107

TPSA？: 68.81

MolLogP？: -1.2979000000000007

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 44668.4 nM None
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 50118.7 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 31622.8 nM None
Homo sapiens Cerebroside-sulfatase Potency 37933.0 nM None
Homo sapiens Chromobox protein homolog 1 Potency 35481.3 nM None
Homo sapiens Cytochrome P450 1A2 AC50 nan None 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 31622.78 nM None
Homo sapiens Cytochrome P450 3A4 Potency 31622.8 nM None
Homo sapiens GABA A receptor alpha-1/beta-1/gamma-2 EC50 138000.0 nM 10.1021/jm070447j
Homo sapiens GABA A receptor alpha-1/beta-1/gamma-2 EC50 138038.43 nM 10.1021/jm070447j
Homo sapiens GABA A receptor alpha-1/beta-1/gamma-2 RUmax 23.0 % 10.1021/jm070447j
Homo sapiens GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 24000.0 nM 10.1021/acs.jmedchem.9b00026
Homo sapiens GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 24547.09 nM 10.1021/acs.jmedchem.9b00026
Homo sapiens GABA-A receptor; alpha-1/beta-2/gamma-2 Rmax 46.0 % 10.1021/acs.jmedchem.9b00026
Homo sapiens GABA-A receptor; alpha-1/beta-3/gamma-2 EC50 310000.0 nM 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA-A receptor; alpha-1/beta-3/gamma-2 Max 24.0 None 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA-A receptor; alpha-2/beta-3/gamma-2 EC50 600000.0 nM 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA-A receptor; alpha-2/beta-3/gamma-2 Max 72.0 None 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA-A receptor; alpha-3/beta-3/gamma-2 EC50 300000.0 nM 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA-A receptor; alpha-3/beta-3/gamma-2 Max 54.0 None 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA A receptor alpha-4/beta-3/gamma-2 EC50 340000.0 nM 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA A receptor alpha-4/beta-3/gamma-2 Max 27.0 None 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA-A receptor; alpha-5/beta-3/gamma-2 EC50 420000.0 nM 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA-A receptor; alpha-5/beta-3/gamma-2 Max 56.0 None 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA-A receptor; alpha-6/beta-3/gamma-2 EC50 460000.0 nM 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA-A receptor; alpha-6/beta-3/gamma-2 Max 25.0 None 10.1016/s0960-894x(01)00184-6
Homo sapiens GABA-C receptor Kb 1500.0 nM 10.1021/jm9904349
Homo sapiens GABA receptor rho-1 subunit Activity nan None 10.1021/acs.jmedchem.9b00026
Homo sapiens GABA receptor rho-1 subunit EC50 4570.88 nM 10.1021/acs.jmedchem.9b00026
Homo sapiens GABA receptor rho-1 subunit EC50 4600.0 nM 10.1021/acs.jmedchem.9b00026
Homo sapiens GABA receptor rho-1 subunit EC50 16000.0 nM 10.1021/jm9904349
Homo sapiens GABA receptor rho-1 subunit Kb 1700.0 nM 10.1021/jm7015842
Homo sapiens GABA receptor rho-1 subunit Rmax 46.0 % 10.1021/acs.jmedchem.9b00026
Homo sapiens GABA receptor rho-2 subunit EC50 3000.0 nM 10.1021/jm9904349
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 EC50 18620.87 nM 10.1021/acs.jmedchem.9b00026
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 EC50 19000.0 nM 10.1021/acs.jmedchem.9b00026
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 Rmax 81.0 % 10.1021/acs.jmedchem.9b00026
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 EC50 1737.8 nM 10.1021/acs.jmedchem.9b00026
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 EC50 1800.0 nM 10.1021/acs.jmedchem.9b00026
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 Rmax 92.0 % 10.1021/acs.jmedchem.9b00026
Homo sapiens HEK293 Potency 2310.0 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 9466.2 nM None
Homo sapiens Nuclear factor NF-kappa-B p105 subunit Potency 398.1 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 26654.1 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 39810.7 nM None
Mus musculus GABA transporter 1 IC50 616595.0 nM 10.1016/j.ejmech.2011.01.042
Mus musculus GABA transporter 3 IC50 102329.3 nM 10.1016/j.ejmech.2011.01.042
Mus musculus GABA transporter 4 IC50 17378.01 nM 10.1016/j.ejmech.2011.01.042
Rattus norvegicus GABA-A receptor; anion channel IC50 900.0 nM 10.1021/jm00385a003
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 63.1 nM None
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 No relevant target pKa 7.13 None 10.1021/acs.jmedchem.9b00026
None Unchecked EC50 5011.87 nM 10.1021/jm070447j
None Unchecked EC50 5495.41 nM 10.1021/jm070447j
None Unchecked EC50 5500.0 nM 10.1021/jm070447j
None Unchecked EC50 8100.0 nM 10.1021/acs.jmedchem.9b00026
None Unchecked EC50 8128.31 nM 10.1021/acs.jmedchem.9b00026
None Unchecked EC50 13000.0 nM 10.1021/jm070447j
None Unchecked EC50 19952.62 nM 10.1021/jm070447j
None Unchecked EC50 20000.0 nM 10.1021/jm070447j
None Unchecked EC50 100000.0 nM 10.1021/jm070447j
None Unchecked EC50 79432823472428.22 nM 10.1021/jm070447j
None Unchecked IC50 46773.51 nM 10.1016/j.ejmech.2011.01.042
None Unchecked Ki 630.96 nM 10.1021/jm070447j
None Unchecked Ki 650.0 nM 10.1021/jm070447j
None Unchecked MISS T/C 0.68 None 10.1021/jm000095f
None Unchecked Ratio pIC50 3.0 None 10.1016/j.ejmech.2011.01.042
None Unchecked Ratio pIC50 6.0 None 10.1016/j.ejmech.2011.01.042
None Unchecked Ratio pIC50 35.0 None 10.1016/j.ejmech.2011.01.042
None Unchecked Rmax 89.0 % 10.1021/acs.jmedchem.9b00026
None Unchecked RUmax 7.5 % 10.1021/jm070447j
None Unchecked RUmax 10.0 % 10.1021/jm070447j
None Unchecked RUmax 32.0 % 10.1021/jm070447j
None Unchecked RUmax 37.0 % 10.1021/jm070447j
None Unchecked RUmax 39.0 % 10.1021/jm070447j

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT022461 O=C(Cc1cnc[nH]1)O[C@@H]1O[C@H](CO)[C@H](O)C1O>>O=C(O)Cc1cnc[nH]1 enzymemap_63920
AKRT022615 O=C(O)C(=O)Cc1cnc[nH]1>>O=C(O)Cc1c[nH]cn1 MNXR134410
AKRT022967 O=C(O)Cc1c[nH]cn1.O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O>>O=C(O)Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cn1 R04068
AKRT022968 O=C(O)Cc1c[nH]cn1>>O=C(O)CC1NC=NC1=O R04066
AKRT022969 O=C(O)Cc1c[nH]cn1>>O=C(O)C[c-]1[nH]cnc1=O IMIDAZOLEACETATE-4-MONOOXYGENASE-RXN
AKRT022970 O=C(O)Cc1c[nH]cn1>>O=C(O)Cc1nc[nH]c1O enzymemap_12388
AKRT022989 O=C(O)Cc1cnc[nH]1>>O=C(O)Cc1[nH]cnc1O enzymemap_12388
AKRT023694 O=CCc1c[nH]cn1>>O=C(O)Cc1c[nH]cn1 RXN-10089
AKRT024941 [CoA].O=C(O)Cc1c[nH]cn1>>O=C([CoA])Cc1c[nH]cn1 enzymemap_89500
AKRT024942 [CoA].O=C(O)Cc1cnc[nH]1>>O=C([CoA])Cc1cnc[nH]1 enzymemap_89500