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name Structure Reference Source Properties Activities Metabolism

Quinoline

AlkaPlorer ID: AK024829

Synonym: None

IUPAC Name: quinoline

Structure

SMILES: C1=CC=C2N=CC=CC2=C1

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InChI: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H

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InChIKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Peganum harmala Peganum Nitrariaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 129.16199999999998

TPSA？: 12.89

MolLogP？: 2.2348

Number of H-Donors: 0

Number of H-Acceptors: 1

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cavia porcellus Aldehyde oxidase 1 K 3.6 None 10.1021/acs.jmedchem.9b00875
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 37650.5 nM None
Homo sapiens Aldehyde oxidase K 3.6 None 10.1021/acs.jmedchem.9b00875
Homo sapiens Alpha-synuclein Potency 3981.1 nM None
Homo sapiens Cellular retinoic acid-binding protein II Inhibition nan % 10.1021/acsmedchemlett.8b00420
Homo sapiens Cytochrome P450 2D6 Ki 1000000.0 nM 10.1021/jm00061a004
Homo sapiens DNA polymerase iota Potency 100000.0 nM None
Homo sapiens HepG2 CC50 100000.0 nM 10.1016/j.ejmech.2012.04.029
Homo sapiens MOLT-4 Activity nan None 10.1016/j.bmc.2014.06.017
Homo sapiens Neutrophil cytosol factor 1 Ki 2000000.0 nM 10.1021/acs.jmedchem.9b01492
Homo sapiens Neutrophil cytosol factor 1 Rmax 20.0 % 10.1021/acs.jmedchem.9b01492
Homo sapiens UDP-glucuronosyltransferase 1-10 Activity 156.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Homo sapiens UDP-glucuronosyltransferase 1-8 Activity 54.0 pm/min/mg 10.1146/annurev.pharmtox.40.1.581
Leishmania donovani Leishmania donovani Activity 55.2 % 10.1021/acs.jmedchem.9b00628
Leishmania donovani Leishmania donovani Activity 58.2 % 10.1021/acs.jmedchem.9b00628
Leishmania donovani Leishmania donovani IC50 50000.0 nM 10.1016/j.ejmech.2012.04.029
Leishmania donovani Leishmania donovani Inhibition 42.4 % 10.1021/acs.jmedchem.9b00628
Leishmania donovani Leishmania donovani Inhibition 64.5 % 10.1021/acs.jmedchem.9b00628
Leishmania donovani Leishmania donovani Inhibition 80.2 % 10.1021/acs.jmedchem.9b00628
Leishmania donovani Leishmania donovani Inhibition 83.6 % 10.1021/acs.jmedchem.9b00628
Lithobates pipiens Lithobates pipiens Log MBC 0.3 None 10.1021/jm00109a021
Macaca fascicularis T-complex protein 1 subunit beta Potency 100000.0 nM None
Mus musculus J774.A1 CC50 100000.0 nM 10.1016/j.ejmech.2012.04.029
Mus musculus Tyrosine-protein kinase TEC Kd nan nM 10.1021/jm049533z
Plasmodium falciparum Ferriprotoporphyrin IX Log K 2.5 None 10.1021/jm990437l
Plasmodium falciparum Histidine-rich protein NI nan None 10.1021/jm990437l
Plasmodium falciparum Plasmodium falciparum IC50 10000.0 nM 10.1021/jm990437l
Rattus norvegicus Aldehyde oxidase K 3.6 None 10.1021/acs.jmedchem.9b00875
Rattus norvegicus Brain Activity 0.73 nmol 10.1016/j.bmc.2011.11.068
Rattus norvegicus Brain Activity 0.77 nmol 10.1016/j.bmc.2011.11.068
Rattus norvegicus Brain Activity 0.8 nmol 10.1016/j.bmc.2011.11.068
Rattus norvegicus Brain Activity nan None 10.1016/j.bmc.2011.11.068
Rattus norvegicus Dopamine transporter DA release 0.5 % 10.1021/jm00170a029
Rattus norvegicus Dopamine transporter DA release 23.0 % 10.1021/jm00170a029
Rattus norvegicus Renal sodium-dependent phosphate transport protein 1 Activity 56.0 % 10.1016/s0960-894x(99)00444-8
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
Toxoplasma gondii Toxoplasma gondii IC50 5000.0 nM 10.1016/j.bmcl.2017.01.046
None ADMET Activity nan None 10.1021/acs.jmedchem.9b00628
None ADMET Km 212000.0 nM 10.1124/dmd.111.042770
None ADMET log Ks 2.12 None 10.1016/j.bmc.2008.11.040
None ADMET Log k'w 1.56 None 10.1021/jm0000822
None ADMET pKa 4.9 None 10.1021/jm00128a041
None ADMET Ratio 1.2 None 10.1124/dmd.111.042770
None ADMET Vmax 246.0 pmol/min/ml 10.1124/dmd.111.042770
None NON-PROTEIN TARGET Activity nan None 10.1016/j.bmc.2011.11.068
None NON-PROTEIN TARGET Ratio 0.98 None 10.1016/j.bmc.2011.11.068
None NON-PROTEIN TARGET Ratio 1.97 None 10.1016/j.bmc.2011.11.068
None NON-PROTEIN TARGET Ratio 2.42 None 10.1016/j.bmc.2011.11.068
None No relevant target Activity nan None 10.1016/j.bmc.2011.11.068
None No relevant target LogD 0.97 None 10.1021/jm701549s
None No relevant target LogD 1.99 None 10.1021/jm701549s
None No relevant target LogD 2.03 None 10.1016/j.bmc.2012.01.014
None No relevant target LogD 2.03 None 10.1021/jm0100990
None No relevant target LogD7.4 2.09 None 10.6019/CHEMBL3301361
None No relevant target LogP 1.85 None 10.1021/jm0000822
None No relevant target LogP 2.03 None 10.1021/jm0000822
None No relevant target LogP 2.03 None 10.1021/jm00227a008
None No relevant target LogP 2.04 None 10.1016/0960-894X(95)00226-J
None No relevant target LogP 2.04 None 10.1021/jm00227a008
None No relevant target Log PNalk 1.26 None 10.1021/jm048980b
None No relevant target Log S -1.3 None 10.1016/s0960-894x(00)00172-4
None No relevant target pKa 4.81 None 10.1016/0960-894X(95)00226-J
None No relevant target pKa 4.85 None 10.1021/jm800219f
None No relevant target pKa 4.94 None 10.1021/jm00026a010
None No relevant target Ratio 1.4 None 10.1016/j.bmc.2011.11.068

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015409 Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1.c1ccc2ncccc2c1>>Cc1ncc(C[n+]2cccc3ccccc32)c(=N)[nH]1 enzymemap_40248
AKRT015430 Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.c1ccc2ncccc2c1>>Cc1ncc(C[n+]2cccc3ccccc32)c(N)n1 enzymemap_40248
AKRT024168 O=c1[nH]ccc2ccccc12>>c1ccc2ncccc2c1 MNXR135398
AKRT024887 Oc1ccc2ccccc2n1>>c1ccc2ncccc2c1 MNXR189413
AKRT024985 c1ccc2ncccc2c1>>O=c1ccc2ccccc2[nH]1 1.3.99.17-RXN