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name Structure Reference Source Properties Activities Metabolism

Creatine

AlkaPlorer ID: AK018166

Synonym: N-(Aminoiminomethyl)-N-methylglycine, Methylguanidinoacetic acid 

IUPAC Name: 2-[carbamimidoyl(methyl)amino]acetic acid

Structure

SMILES: CN(CC(=O)O)C([NH-])=[NH2+]

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InChI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

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InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 131.13499999999996

TPSA？: 89.93

MolLogP？: -1.8299

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
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 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 Creatine kinase M Activity 100.0 None 10.1021/jm000095f
Homo sapiens Creatine kinase M Reaction rate 100.0 None 10.1021/jm000094n
Homo sapiens Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Histone deacetylase 6 Inhibition 1.16 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 4.43 % 10.6019/CHEMBL4808148
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 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 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 Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Proton-coupled amino acid transporter 1 Ki 3200000.0 nM 10.1016/j.bmc.2011.08.058
Homo sapiens Proton-coupled amino acid transporter 1 pKi -0.51 mM 10.1016/j.bmc.2011.08.058
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- and chloride-dependent creatine transporter 1 EC50 5000.0 nM 10.5281/zenodo.7360539
Homo sapiens Solute carrier family 22 member 5 Activity nan None None
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 Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 13.55 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 27.56 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1325 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 -0.06 % 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 41.68 % 10.21203/rs.3.rs-23951/v1
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None NON-PROTEIN TARGET Inhibition 92.0 % 10.1021/jm000095f
None Unchecked Inhibition 92.0 % 10.1021/jm000094n

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010352 CN(C(=N)N)C(C(=O)O)P(=O)(O)O>>CN(CC(=O)O)C(=N)N enzymemap_47760
AKRT010441 CN(CC(=O)O)C(=N)N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>CN(C(=N)N)C(C(=O)O)P(=O)(O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT010442 CN(CC(=O)O)C(=N)N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>CN(CC(=O)O)C(=N)NP(=O)(O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT010443 CN(CC(=O)O)C(=N)N>>CN(C(=N)N)C(C(=O)O)P(=O)(O)O enzymemap_47760
AKRT010444 CN(CC(=O)O)C(=N)N>>CN(CC(=O)O)C(=N)NP(=O)(O)O CREATINE-KINASE-RXN
AKRT010445 CN(CC(=O)O)C(=N)N>>CN1CC(=O)NC1=N R01884
AKRT010446 CN(CC(=O)O)C(=N)N>>CNCC(=O)O CREATINASE-RXN
AKRT010447 CN(CC(=O)O)C(=N)N>>CNCC(=O)O.NC(N)=O None
AKRT010448 CN(CC(=O)O)C(=N)N>>NC(N)=O CREATINASE-RXN
AKRT010450 CN(CC(=O)O)C(=N)NP(=O)(O)O>>CN(CC(=O)O)C(=N)N PHOSPHOAMIDASE-RXN
AKRT010528 CN1CC(=O)NC1=N>>CN(CC(=O)O)C(=N)N CREATININASE-RXN
AKRT012631 C[33S].N=C(N)NCC(=O)O>>CN(CC(=O)O)C(=N)N None
AKRT014621 C[SAH].N=C(N)NCC(=O)O>>CN(CC(=O)O)C(=N)N GUANIDINOACETATE-N-METHYLTRANSFERASE-RXN