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name Structure Reference Source Properties Activities Metabolism

Debrisoquin

AlkaPlorer ID: AK103860

Synonym: None

IUPAC Name: 3,4-dihydro-1H-isoquinoline-2-carboximidamide

Structure

SMILES: N=C(N)N1CCC2=CC=CC=C2C1

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InChI: InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)

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InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N

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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: 175.235

TPSA？: 53.11000000000001

MolLogP？: 0.9381699999999996

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cryptosporidium parvum Cryptosporidium parvum IC50 nan None 10.1016/j.bmc.2010.01.068
Entamoeba histolytica Entamoeba histolytica IC50 nan None 10.1016/j.bmc.2010.01.068
Homo sapiens Acetylcholinesterase 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 Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 27318.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 951800.0 nM 10.1124/dmd.112.047068
Homo sapiens Calu-3 Activity nan None 10.1021/acsmedchemlett.3c00035
Homo sapiens Calu-3 CC50 500000.0 nM 10.1021/acsmedchemlett.3c00035
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 2D6 Activity nan None None
Homo sapiens Cytochrome P450 2D6 IC50 23800.0 nM 10.1021/jm0209578
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Dopamine D1 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 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 HERG 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 Monoamine oxidase A AC50 4315.7 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 Norepinephrine transporter AC50 23203.3 nM 10.1038/s41467-023-40064-9
Homo sapiens P-glycoprotein 1 Activity nan None 10.1023/a:1018877803319
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 2765.3 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 transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Transmembrane protease serine 2 IC50 23000.0 nM 10.1021/acsmedchemlett.3c00035
Homo sapiens Transmembrane protease serine 2 IC50 70000.0 nM 10.1021/acsmedchemlett.3c00035
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Leishmania amazonensis Leishmania amazonensis IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania donovani Leishmania donovani IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania infantum Leishmania infantum IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania major Leishmania major IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania mexicana Leishmania mexicana IC50 nan None 10.1016/j.bmc.2010.01.068
Mus musculus Monoamine oxidase A Activity nan None 10.1021/jm800656v
Mus musculus Monoamine oxidase B Activity nan None 10.1021/jm800656v
Mus musculus Mus musculus Activity nan None 10.1021/jm8011933
Plasmodium falciparum Plasmodium falciparum IC50 nan None 10.1016/j.bmc.2010.01.068
Pneumocystis carinii Pneumocystis carinii IC50 nan None 10.1016/j.bmc.2010.01.068
Rattus norvegicus Cytochrome P450 2D1 IC50 529000.0 nM 10.1021/jm0209578
Rattus norvegicus Cytochrome P450 2D18 IC50 747000.0 nM 10.1021/jm0209578
Rattus norvegicus Cytochrome P450 2D2 IC50 107000.0 nM 10.1021/jm0209578
Rattus norvegicus Cytochrome P450 2D3 IC50 1754000.0 nM 10.1021/jm0209578
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 15.42 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Activity nan None 10.1021/acsmedchemlett.3c00035
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1524 None 10.1101/2020.04.21.054387
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 IC50 22000.0 nM 10.1021/acsmedchemlett.3c00035
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.09 % 10.6019/CHEMBL4495565
Toxoplasma gondii Toxoplasma gondii IC50 nan None 10.1016/j.bmc.2010.01.068
Trichomonas vaginalis Trichomonas vaginalis IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma brucei Trypanosoma brucei IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma brucei brucei Trypanosoma brucei brucei IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma cruzi Trypanosoma cruzi IC50 nan None 10.1016/j.bmc.2010.01.068
None ADMET CL 3.98 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None NON-PROTEIN TARGET IC50 nan None 10.1016/j.bmc.2010.01.068
None No relevant target LogD7.4 -1.01 None 10.6019/CHEMBL3301361
None Phospholipidosis Phospholipidosis nan None 10.1080/15376510701857262

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT015843 N=C(N)N1Cc2ccccc2C(O)C1>>N=C(N)N1CCc2ccccc2C1 MNXR102280
AKRT016293 N=C(NO)N1CCc2ccccc2C1>>N=C(N)N1CCc2ccccc2C1 enzymemap_24282