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Dalfampridine

AlkaPlorer ID: AK048800

Synonym: None

IUPAC Name: pyridin-4-amine

Structure

SMILES: N=C1C=CNC=C1

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InChI: InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)

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InChIKey: NUKYPUAOHBNCPY-UHFFFAOYSA-N

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Reference

PubChem CID: 54131084

SuperNatural Ⅲ: SN0332327

NPASS: NPC57565

COCONUT: CNP0283346

Source

Species Genus Family Order Class Phylum Kingdom Domain
Houttuynia cordata Houttuynia Saururaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 94.11699999999998

TPSA？: 39.64

MolLogP？: 0.4941700000000001

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor Potency 7943.3 nM None
Bos taurus Trypsin I Ki 2000000.0 nM 10.1016/S0960-894X(97)00210-2
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 Aldehyde dehydrogenase 1A1 Potency 44668.4 nM None
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-glucocerebrosidase Potency 631.0 nM None
Homo sapiens Chromobox protein homolog 1 Potency 37685.8 nM None
Homo sapiens Chromobox protein homolog 1 Potency 100000.0 nM None
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 63.1 nM None
Homo sapiens Cytochrome P450 2D6 Potency 63.1 nM None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Dihydrofolate reductase Inhibition nan % 10.1021/jm1010572
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 1995262.3 nM 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 Geminin Potency 6309.6 nM None
Homo sapiens Glucocorticoid receptor Potency 7079.5 nM None
Homo sapiens HEK293 Potency 6510.4 nM None
Homo sapiens HERG IC50 4365158.32 nM 10.1016/j.ejmech.2010.11.042
Homo sapiens HERG IC50 4400000.0 nM 10.1016/j.bmcl.2004.06.070
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -20.52 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 3.71 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 22.4 nM None
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 29092.9 nM None
Homo sapiens MAP kinase ERK2 Potency 10000.0 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Microtubule-associated protein tau Potency 8912.5 nM None
Homo sapiens Monoamine oxidase A AC50 30000.0 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 3000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 27876.0 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 30000.0 nM 10.1038/s41467-023-40064-9
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 Plasminogen Ki 2000000.0 nM 10.1016/S0960-894X(97)00210-2
Homo sapiens Prelamin-A/C Potency 891.3 nM None
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 28183.8 nM None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 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 Sodium channel alpha subunits; brain (Types I, II, III) Inhibition 1.2 % 10.1021/jm00381a019
Homo sapiens Sodium channel alpha subunits; brain (Types I, II, III) Inhibition 3.8 % 10.1021/jm00381a019
Homo sapiens Survival motor neuron protein Potency 1000.0 nM None
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thrombin Ki 2000000.0 nM 10.1016/S0960-894X(97)00210-2
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thyroid stimulating hormone receptor Potency 125.9 nM None
Homo sapiens Transcriptional regulator ERG Potency 2818.4 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 14125.4 nM None
Homo sapiens Voltage-gated potassium channel subunit Kv1.1 IC50 89000.0 nM 10.1021/acs.jmedchem.6b01262
Homo sapiens Voltage-gated potassium channel subunit Kv1.3 Kd 195000.0 nM 10.1021/jm030523s
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 20000.0 nM 10.1021/jm2001103
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC90 20.0 uM 10.1021/jm2001103
Leishmania major Dihydrofolate reductase Inhibition nan % 10.1021/jm1010572
Leishmania major Pteridine reductase 1 IC50 1900000.0 nM 10.1021/jm1010572
Mus musculus Choline transporter Ki 480839.35 nM 10.1016/j.bmcl.2010.06.090
Mus musculus Mus musculus ED50 8.4 mg.kg-1 10.1021/jm901688m
Rattus norvegicus Acetylcholinesterase IC50 500000.0 nM 10.1021/jm990224w
Rattus norvegicus Acetylcholinesterase Relative potency 0.0004 None 10.1021/jm990224w
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Peripheral myelin protein 22 Potency 25099.9 nM None
Rattus norvegicus Rattus norvegicus Control 94.0 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 96.2 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 96.3 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 96.5 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 96.7 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 97.3 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 99.9 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 102.4 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 104.0 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 105.0 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 105.5 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 107.6 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 112.2 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 112.7 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 116.8 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 118.0 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 128.1 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 131.5 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 131.6 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus Control 170.9 % 10.1016/S0960-894X(00)80544-2
Rattus norvegicus Rattus norvegicus TIME 0.005639 hr 10.1016/j.bmcl.2007.10.077
Rattus norvegicus Rattus norvegicus TIME 0.005778 hr 10.1016/j.bmcl.2007.10.077
Rattus norvegicus Rattus norvegicus TIME 0.006139 hr 10.1016/j.bmcl.2007.10.077
Rattus norvegicus Rattus norvegicus TIME 0.009333 hr 10.1016/j.bmcl.2007.10.077
Rattus norvegicus Rattus norvegicus TIME 0.01069 hr 10.1016/j.bmcl.2007.10.077
Rattus norvegicus Rattus norvegicus TIME 0.01286 hr 10.1016/j.bmcl.2007.10.077
Rattus norvegicus Rattus norvegicus TIME 0.01764 hr 10.1016/j.bmcl.2007.10.077
Rattus norvegicus Rattus norvegicus TIME 0.02564 hr 10.1016/j.bmcl.2007.10.077
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 89125.1 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 22.94 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 27.93 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1111 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 Inhibition -6.59 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.17 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.05 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.1168 None 10.1101/2020.04.03.023846
Trypanosoma brucei 6-phospho-1-fructokinase Potency 756.9 nM None
Trypanosoma cruzi Cruzipain Potency 3162.3 nM None
Trypanosoma cruzi Cruzipain Potency 3548.1 nM None
None ADMET Activity 105.3 % 10.1021/acs.jmedchem.6b01262
None ADMET Activity 105.7 % 10.1021/acs.jmedchem.6b01262
None ADMET Activity nan None 10.1021/jm2001103
None Molecular identity unknown Potency 70794.6 nM None
None No relevant target Dissociation constant 9.25 None 10.1021/jm00178a008
None No relevant target LogP 0.26 None 10.1021/jm00227a008
None No relevant target LogP 0.28 None 10.1021/jm00227a008
None No relevant target pKa 9.13 None 10.1021/jm2001103
None Unchecked Ac50 0.631 uM None
None Unchecked Ac50 1.122 uM None
None Unchecked Ac50 17.78 uM None
None Unchecked AC50 631.0 nM None
None Unchecked AC50 1122.0 nM None
None Unchecked AC50 17782.8 nM None
None Unchecked Activity nan None 10.1021/acs.jmedchem.6b01262
None Unchecked Activity nan None None
None Unchecked IC50 50000.0 nM None
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Kd 29000.0 nM 10.1021/jm030523s
None Unchecked Kd 270000.0 nM 10.1021/jm030523s
None Unchecked Kd 290000.0 nM 10.1021/jm030523s
None Unchecked Kd 590000.0 nM 10.1021/jm030523s
None Unchecked Kd nan nM 10.1021/jm030523s
None Unchecked Potency 6309.6 nM None
None Unchecked Potency 25118.9 nM None
None Unchecked Potency 39810.7 nM None
None Unchecked Ratio CC50/EC50 10.0 None 10.1021/jm2001103

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004603 CC(=O)[CoA].N=c1cc[nH]cc1>>CC(=O)N=c1cc[nH]cc1 enzymemap_31234
AKRT004747 CC(=O)[CoA].Nc1ccncc1>>CC(=O)Nc1ccncc1 enzymemap_31234