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name Structure Reference Source Properties Activities Metabolism

1400W

AlkaPlorer ID: AK023509

Synonym: None

IUPAC Name: N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide

Structure

SMILES: CC(=N)NCC1=CC(CN)=CC=C1

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InChI: InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

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InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 177.251

TPSA？: 61.900000000000006

MolLogP？: 1.23207

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor Potency 31622.8 nM None
Bos taurus Nitric-oxide synthase, endothelial Activity 107.0 % 10.1016/j.ejmech.2008.12.007
Bos taurus Nitric-oxide synthase, endothelial IC50 350000.0 nM 10.1021/acsmedchemlett.5b00149
Bos taurus Nitric-oxide synthase, endothelial IC50 384000.0 nM 10.1016/j.ejmech.2018.04.027
Bos taurus Nitric-oxide synthase, endothelial IC50 1100000.0 nM 10.1016/j.bmcl.2010.09.059
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 10000.0 nM None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 Potency 10000.0 nM None
Homo sapiens DNA polymerase kappa Potency 29934.9 nM None
Homo sapiens Histone deacetylase 6 Inhibition -30.68 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 1.48 % 10.6019/CHEMBL4808148
Homo sapiens N9 IC50 3600.0 nM 10.1021/np020135d
Homo sapiens N9 IC50 6300.0 nM 10.1021/np049811x
Homo sapiens Nitric-oxide synthase, brain Activity 73.0 % 10.1016/j.ejmech.2008.12.007
Homo sapiens Nitric-oxide synthase, brain IC50 1980.0 nM 10.1021/acs.jmedchem.1c00578
Homo sapiens Nitric-oxide synthase, brain IC50 7800.0 nM 10.1021/acsmedchemlett.0c00285
Homo sapiens Nitric-oxide synthase, brain Ki 7300.0 nM 10.1021/jm8000373
Homo sapiens Nitric-oxide synthase, endothelial Activity 105.0 % 10.1016/j.ejmech.2008.12.007
Homo sapiens Nitric-oxide synthase, endothelial IC50 51200.0 nM 10.1021/acs.jmedchem.1c00578
Homo sapiens Nitric-oxide synthase, endothelial IC50 304000.0 nM 10.1021/acsmedchemlett.0c00285
Homo sapiens Nitric-oxide synthase, endothelial IC50 1100000.0 nM 10.1021/jm800846u
Homo sapiens Nitric oxide synthase, inducible Activity 5.0 % 10.1016/j.ejmech.2008.12.007
Homo sapiens Nitric oxide synthase, inducible IC50 8.4 nM 10.1021/acs.jmedchem.1c00578
Homo sapiens Nitric oxide synthase, inducible IC50 80.0 nM 10.1021/acsmedchemlett.0c00285
Homo sapiens Nitric oxide synthase, inducible IC50 330.0 nM 10.1021/jm800846u
Homo sapiens Nitric oxide sythases; iNOS & nNOS Ratio IC50 72.0 None 10.1021/acsmedchemlett.0c00285
Homo sapiens Nitric oxide sythases; iNOS & nNOS Ratio IC50 236.0 None 10.1021/acs.jmedchem.1c00578
Homo sapiens Nuclear factor NF-kappa-B p105 subunit Potency 316.2 nM None
Mus musculus J774 Inhibition 99.0 % 10.1016/j.ejmech.2011.05.052
Mus musculus Mus musculus IC50 2200.0 nM 10.1016/j.bmcl.2003.11.074
Mus musculus Mus musculus IC50 6100.0 nM 10.1016/j.bmcl.2003.11.074
Mus musculus Nitric oxide synthase, inducible Activity 3.0 % 10.1016/j.ejmech.2008.12.007
Mus musculus Nitric oxide synthase, inducible IC50 100.0 nM 10.1021/acsmedchemlett.5b00149
Mus musculus Nitric oxide synthase, inducible IC50 101.0 nM 10.1016/j.ejmech.2018.04.027
Mus musculus Nitric oxide synthase, inducible IC50 330.0 nM 10.1016/j.bmcl.2010.09.059
Mus musculus Nitric oxide synthase, inducible Inhibition 70.0 % 10.1021/np200756f
Mus musculus RAW IC50 5200.0 nM 10.1016/j.ejmech.2006.12.009
Mus musculus RAW264.7 Activity 11.6 ng/ml 10.1021/np0101898
Mus musculus RAW264.7 Activity 82.0 % 10.1016/j.bmc.2007.10.039
Mus musculus RAW264.7 Activity nan None 10.1016/j.bmc.2012.10.047
Mus musculus RAW264.7 Activity nan None 10.1021/np0101898
Mus musculus RAW264.7 IC50 200.0 nM 10.1016/j.bmc.2012.10.047
Mus musculus RAW264.7 IC50 300.0 nM 10.1021/np0101898
Mus musculus RAW264.7 IC50 1500.0 nM 10.1016/j.bmc.2009.02.025
Mus musculus RAW264.7 IC50 2300.0 nM 10.1021/np020135d
Mus musculus RAW264.7 IC50 2700.0 nM 10.1016/j.bmc.2009.07.054
Mus musculus RAW264.7 IC50 2900.0 nM 10.1021/np049811x
Mus musculus RAW264.7 IC50 3100.0 nM 10.1021/np0101651
Mus musculus RAW264.7 IC50 3780.0 nM 10.1016/j.bmc.2007.10.039
Mus musculus RAW264.7 IC50 10000.0 nM 10.1021/np0101898
Mus musculus RAW264.7 IC50 47470.0 nM 10.1016/j.bmc.2012.10.047
Mus musculus RAW264.7 Inhibition nan % 10.1016/j.bmc.2012.10.047
Mus musculus RAW264.7 Inhibition nan % 10.1016/j.bmcl.2016.08.009
Mus musculus RAW264.7 Inhibition nan % 10.1016/j.ejmech.2010.04.007
Rattus norvegicus C6 Activity 35.66 % 10.1016/j.ejmech.2018.04.027
Rattus norvegicus C6 Activity 55.17 % 10.1016/j.ejmech.2018.04.027
Rattus norvegicus C6 Activity 64.61 % 10.1016/j.ejmech.2018.04.027
Rattus norvegicus C6 Activity 68.94 % 10.1016/j.ejmech.2018.04.027
Rattus norvegicus C6 Activity 70.6 % 10.1016/j.ejmech.2018.04.027
Rattus norvegicus C6 Activity 83.2 % 10.1016/j.ejmech.2018.04.027
Rattus norvegicus C6 Activity nan None 10.1021/acsmedchemlett.0c00285
Rattus norvegicus C6 Inhibition nan % 10.1016/j.ejmech.2018.04.027
Rattus norvegicus Muscarinic acetylcholine receptor M1 Potency 2511.9 nM None
Rattus norvegicus Nitric-oxide synthase, brain Activity 43.0 % 10.1016/j.ejmech.2008.12.007
Rattus norvegicus Nitric-oxide synthase, brain IC50 7300.0 nM 10.1016/j.bmcl.2010.09.059
Rattus norvegicus Nitric-oxide synthase, brain IC50 7800.0 nM 10.1016/j.ejmech.2018.04.027
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/acsmedchemlett.5b00149
Rattus norvegicus Rattus norvegicus Inhibition nan % 10.1021/acsmedchemlett.5b00149
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 16.02 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 28.13 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.16 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.01 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 6.52 % 10.21203/rs.3.rs-23951/v1
None ADMET Peff 3.18 10^-6 cm/s 10.1021/acs.jmedchem.1c00578
None No relevant target Activity nan None 10.1016/j.bmc.2009.07.054
None No relevant target Activity nan None 10.1016/j.bmc.2012.10.047
None Unchecked Activity nan None 10.1016/j.ejmech.2018.04.027
None Unchecked IC50 3333000.0 nM 10.1016/j.bmcl.2010.09.059
None Unchecked Inhibition 67.36 % 10.1016/j.ejmech.2018.04.027
None Unchecked Inhibition 69.18 % 10.1016/j.ejmech.2018.04.027
None Unchecked Potency 707.9 nM None
None Unchecked Ratio IC50 0.004 None 10.1016/j.bmcl.2010.09.059
None Unchecked Ratio IC50 77.0 None 10.1016/j.ejmech.2018.04.027
None Unchecked Ratio IC50 150.0 None 10.1016/j.bmcl.2010.09.059
None Unchecked Ratio IC50 3300.0 None 10.1021/jm800846u
None Unchecked Ratio IC50 3500.0 None 10.1021/acsmedchemlett.5b00149
None Unchecked Ratio IC50 3800.0 None 10.1021/acsmedchemlett.0c00285
None Unchecked Ratio IC50 3802.0 None 10.1016/j.ejmech.2018.04.027
None Unchecked Ratio IC50 6095.0 None 10.1021/acs.jmedchem.1c00578
None Unchecked Selectivity 25.0 None 10.1021/jm990111c
None Unchecked Selectivity 5000.0 None 10.1021/jm990111c
None Unchecked Selectivity ratio 200.0 None 10.1016/j.bmc.2007.10.039
None Unchecked Selectivity ratio 5000.0 None 10.1016/j.bmc.2007.10.039

Metabolism Information