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name Structure Reference Source Properties Activities Metabolism

Transtorine

AlkaPlorer ID: AK004263

Synonym: None

IUPAC Name: 4-oxo-1H-quinoline-2-carboxylate

Structure

SMILES: O=C([O-])C1=CC(=O)C2=CC=CC=C2N1

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InChI: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1

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InChIKey: HCZHHEIFKROPDY-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: 188.162

TPSA？: 72.99

MolLogP？: -0.1084000000000006

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor Potency 12589.3 nM None
Bacillus subtilis Bacillus subtilis Activity nan None 10.1021/ml3001006
Bacillus subtilis Bacillus subtilis Activity nan None 10.1021/np9702998
Enterobacter cloacae Enterobacter cloacae MIC 450.0 ug.mL-1 10.1021/np9702998
Escherichia coli Escherichia coli Activity nan None 10.1021/np9702998
Escherichia coli Escherichia coli MIC 1000000.0 nM 10.1021/ml3001006
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 15848.9 nM None
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 19952.6 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Alpha-galactosidase A Potency 8912.5 nM None
Homo sapiens Aryl hydrocarbon receptor EC50 300.0 nM 10.1021/jm400587g
Homo sapiens Bromodomain adjacent to zinc finger domain protein 2B Potency 89125.1 nM None
Homo sapiens Chromobox protein homolog 1 Potency 47.4 nM None
Homo sapiens Cytochrome P450 1A2 AC50 39810.72 nM None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 Potency 19952.6 nM 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 DNA-(apurinic or apyrimidinic site) lyase Potency 11220.2 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 33587.5 nM None
Homo sapiens DNA polymerase kappa Potency 8.9 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 10000.0 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 31622.8 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 39810.7 nM None
Homo sapiens GABA-A receptor; agonist GABA site IC50 2900000.0 nM 10.1021/jm400587g
Homo sapiens Geminin Potency 326.4 nM None
Homo sapiens Glutamate [NMDA] receptor IC50 15000.0 nM 10.1021/jm400587g
Homo sapiens G-protein coupled receptor 35 Activity 25.0 % 10.1021/jm4009373
Homo sapiens G-protein coupled receptor 35 EC50 39200.0 nM 10.1021/jm4009373
Homo sapiens G-protein coupled receptor 35 EC50 152000.0 nM 10.1016/j.bmcl.2012.04.057
Homo sapiens G-protein coupled receptor 35 EC50 152000.0 nM 10.1021/acs.jmedchem.0c01624
Homo sapiens G-protein coupled receptor 35 EC50 152000.0 nM 10.1021/acs.jmedchem.6b01431
Homo sapiens G-protein coupled receptor 35 EC50 152000.0 nM 10.1021/jm4009373
Homo sapiens G-protein coupled receptor 35 EC50 217000.0 nM 10.1021/acs.jmedchem.0c01624
Homo sapiens G-protein coupled receptor 35 EC50 217000.0 nM 10.1021/acs.jmedchem.6b01431
Homo sapiens G-protein coupled receptor 35 EC50 217000.0 nM 10.1021/jm400587g
Homo sapiens G-protein coupled receptor 35 EC50 500000.0 nM 10.1016/j.bmcl.2012.04.057
Homo sapiens G-protein coupled receptor 35 Efficacy 60.0 % 10.1016/j.bmcl.2012.04.057
Homo sapiens G-protein coupled receptor 35 Efficacy 202.0 % 10.1016/j.bmcl.2012.04.057
Homo sapiens G-protein coupled receptor 35 IC50 39000.0 nM 10.1016/j.bmcl.2016.12.012
Homo sapiens G-protein coupled receptor 35 Ki 137000.0 nM 10.1021/jm4009373
Homo sapiens Histone deacetylase 6 Inhibition -19.17 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -4.0 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 501.2 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 10000.0 nM None
Homo sapiens Histone-lysine N-methyltransferase MLL Potency 50118.7 nM None
Homo sapiens Low affinity neurotrophin receptor p75NTR IC50 nan nM 10.1021/jm00022a008
Homo sapiens Lysine-specific demethylase 4A Potency 89125.1 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 12589.3 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 28183.8 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 35481.3 nM None
Homo sapiens Lysosomal alpha-glucosidase Potency 251.2 nM None
Homo sapiens MAP kinase ERK2 Potency 31622.8 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 1258.9 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit IC50 7000.0 nM 10.1021/jm400587g
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 107.38 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 86.62 % 10.1124/mol.112.084152
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 58.0 nM None
Mus musculus Mus musculus ED50 20.0 nM 10.1016/S0960-894X(00)80093-1
Mus musculus Mus musculus ED50 20.0 nM 10.1021/jm00050a001
Mus musculus Mus musculus ED50 250.0 mg.kg-1 10.1016/S0960-894X(00)80093-1
Mus musculus Mus musculus ED50 250.0 mg.kg-1 10.1021/jm00050a001
Plasmodium falciparum Plasmodium falciparum Potency 9285.0 nM None
Proteus mirabilis Proteus mirabilis Activity nan None 10.1021/np9702998
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 500.0 ug.mL-1 10.1021/np9702998
Rattus norvegicus Glutamate NMDA receptor IC50 13800.0 nM 10.1016/S0960-894X(00)80093-1
Rattus norvegicus Glutamate NMDA receptor IC50 16000.0 nM 10.1021/jm00088a014
Rattus norvegicus Glutamate NMDA receptor IC50 16000.0 nM 10.1021/jm00173a003
Rattus norvegicus Glutamate NMDA receptor IC50 16000.0 nM 10.1021/jm00174a005
Rattus norvegicus Glutamate NMDA receptor IC50 40250.0 nM 10.1016/S0960-894X(00)80096-7
Rattus norvegicus Glutamate NMDA receptor IC50 41000.0 nM 10.1021/jm00050a001
Rattus norvegicus Glutamate NMDA receptor IC50 41000.0 nM 10.1021/jm00089a003
Rattus norvegicus Glutamate NMDA receptor IC50 41000.0 nM 10.1021/jm00108a002
Rattus norvegicus Glutamate NMDA receptor IC50 71000.0 nM 10.1021/jm00174a005
Rattus norvegicus Glutamate NMDA receptor IC50 75000.0 nM 10.1021/jm00173a003
Rattus norvegicus Glutamate NMDA receptor IC50 184000.0 nM 10.1021/jm00108a002
Rattus norvegicus Glutamate NMDA receptor Kb 154000.0 nM 10.1021/jm00050a001
Rattus norvegicus Glutamate NMDA receptor Kb 154000.0 nM 10.1021/jm00108a002
Rattus norvegicus Glutamate NMDA receptor -Log 1/Kb 3.81 None 10.1021/jm00108a002
Rattus norvegicus Glutamate NMDA receptor Ratio 4.0 None 10.1021/jm00088a014
Rattus norvegicus Glutamate NMDA receptor Ratio 5.0 None 10.1021/jm00173a003
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 IC50 40200.0 nM 10.1021/jm00096a019
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Ki 5400.0 nM 10.1016/S0960-894X(00)80096-7
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Ki 5400.0 nM 10.1021/jm00096a019
Rattus norvegicus Glutamate receptor ionotropic, AMPA IC50 101000.0 nM 10.1021/jm00108a002
Rattus norvegicus Glutamate receptor ionotropic, AMPA Kb 120000.0 nM 10.1021/jm00108a002
Rattus norvegicus Glutamate receptor ionotropic, kainate IC50 1000000.0 nM 10.1021/jm00108a002
Rattus norvegicus Glutamate receptor ionotropic, kainate Kb 89000.0 nM 10.1021/jm00108a002
Rattus norvegicus Glutamate receptors; NMDA/AMPA Kb 154000.0 nM 10.1021/jm00089a003
Rattus norvegicus G protein-coupled receptor GPR35 EC50 66000.0 nM 10.1021/jm400587g
Rattus norvegicus Hippocampus Activity 70.0 % 10.1016/j.bmc.2011.10.029
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 17.8 nM None
Rattus norvegicus Rattus norvegicus Activity_index 10.1 None 10.1021/jm00207a017
Rattus norvegicus Rattus norvegicus ED50 42.4 umol.kg-1 10.1021/jm00207a017
Rattus norvegicus Rattus norvegicus IC50 167000.0 nM 10.1021/jm00173a003
Rattus norvegicus Rattus norvegicus Inhibition nan % 10.1021/jm00207a026
Rattus norvegicus Rattus norvegicus Kb 154000.0 nM 10.1016/S0960-894X(00)80093-1
Rattus norvegicus Rattus norvegicus MED 50.0 mg kg-1 10.1021/jm00207a026
Rattus norvegicus Renal sodium-dependent phosphate transport protein 1 Activity 11.0 % 10.1016/s0960-894x(99)00444-8
Rattus norvegicus Vesicular glutamate transporter 3 Ki 1300000.0 nM 10.1021/jm010261z
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 13.39 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 24.42 % 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 -2.44 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.08 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.49 % 10.6019/CHEMBL4495565
Shigella flexneri Shigella flexneri Activity nan None 10.1021/np9702998
Staphylococcus aureus Staphylococcus aureus MIC 380.0 ug.mL-1 10.1021/np9702998
Trypanosoma brucei 6-phospho-1-fructokinase Potency 756.9 nM None
None NON-PROTEIN TARGET IC50 71000.0 nM 10.1021/jm00088a014
None No relevant target pKa_A1 2.5 None 10.6019/CHEMBL3301361
None Unchecked IC50 10000.0 nM 10.1021/jm400587g
None Unchecked Inhibition 7.0 % 10.1016/j.bmcl.2018.03.002
None Unchecked Inhibition nan % 10.1021/ml3001006
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Ki 37000.0 nM 10.1021/ml3001006
None Unchecked Ki 210000.0 nM 10.1021/ml3001006
None Unchecked Ki 470000.0 nM 10.1021/ml3001006
None Unchecked Ki 950000.0 nM 10.1021/ml3001006
None Unchecked Potency 5.0 nM None
None Unchecked Potency 1835.6 nM None
None Unchecked Potency 2310.0 nM None
None Unchecked Ratio 0.1 None 10.1016/S0960-894X(00)80093-1
None Unchecked Ratio 4.4 None 10.1021/jm00174a005

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT002160 CC(=O)C(=O)O.Nc1ccccc1C(=O)C[C@H](N)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 65916
AKRT005449 CC(C)CC(=O)C(=O)O.Nc1ccccc1C(=O)C[C@H](N)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 66068
AKRT007112 CCC(=O)C(=O)O.Nc1ccccc1C(=O)C[C@H](N)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 66044
AKRT007360 CCCC(=O)C(=O)O.Nc1ccccc1C(=O)C[C@H](N)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 66076
AKRT007509 CCCCC(=O)C(=O)O.Nc1ccccc1C(=O)C[C@H](N)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 66060
AKRT012081 CSCCC(=O)C(=O)O.Nc1ccccc1C(=O)C[C@H](N)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 69096
AKRT013623 C[C@H](N)C(=O)O.O=C(O)c1cc(O)c2ccccc2n1>>Nc1ccccc1C(=O)C[C@H](N)C(=O)O MNXR132503
AKRT019204 N[C@@H](CCC(=O)O)C(=O)O.O=C(O)c1cc(O)c2ccccc2n1>>Nc1ccccc1C(=O)C[C@H](N)C(=O)O MNXR172446
AKRT019205 N[C@@H](CCC(=O)O)C(=O)O.O=C(O)c1cc(O)c2ccccc2n1>>O=C(O)CCC(=O)C(=O)O MNXR172446
AKRT020696 Nc1ccccc1C(=O)CC(=O)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 RXN-10720
AKRT020706 Nc1ccccc1C(=O)C[C@H](N)C(=O)O.O=C(O)C(=O)CS>>O=C(O)c1cc(O)c2ccccc2n1 69104
AKRT020709 Nc1ccccc1C(=O)C[C@H](N)C(=O)O.O=C(O)C(=O)Cc1c[nH]c2ccccc12>>O=C(O)c1cc(O)c2ccccc2n1 66052
AKRT020712 Nc1ccccc1C(=O)C[C@H](N)C(=O)O.O=C(O)C(=O)Cc1ccc(O)cc1>>O=C(O)c1cc(O)c2ccccc2n1 66100
AKRT020715 Nc1ccccc1C(=O)C[C@H](N)C(=O)O.O=C(O)C(=O)Cc1ccccc1>>O=C(O)c1cc(O)c2ccccc2n1 66092
AKRT020718 Nc1ccccc1C(=O)C[C@H](N)C(=O)O.O=C(O)CC(=O)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 66084
AKRT020721 Nc1ccccc1C(=O)C[C@H](N)C(=O)O.O=C(O)CCC(=O)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 RXN-21858
AKRT020724 Nc1ccccc1C(=O)C[C@H](N)C(=O)O.O=C(O)CCCC(=O)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 70047
AKRT020734 Nc1ccccc1C(=O)C[C@H](N)C(=O)O>>O=C(O)c1cc(O)c2ccccc2n1 65896
AKRT023290 O=C(O)c1cc(=O)c2ccccc2[nH]1>>O=C(O)c1cc(=O)c2c([nH]1)C(O)C(O)C=C2 enzymemap_15566
AKRT023300 O=C(O)c1cc(O)c2ccccc2n1>>CC(=O)C(=O)O MNXR132503
AKRT023301 O=C(O)c1cc(O)c2ccccc2n1>>O=C(O)c1cc(O)c2c(n1)C(O)C(O)C=C2 KYNURENINE-78-HYDROXYLASE-RXN
AKRT023302 O=C(O)c1cc(O)c2ccccc2n1>>O=C(O)c1ccc2ccccc2n1 MNXR189405
AKRT023329 O=C(O)c1ccc2ccccc2n1>>O=C(O)c1cc(O)c2ccccc2n1 1.3.99.18-RXN