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carnosine

AlkaPlorer ID: AK001662

Synonym: '305-84-0', 'Carnosine', 'Nalpha-(beta-alanyl)-L-histidine'

IUPAC Name: (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

Structure

SMILES: NCCC(=O)N[C@@H](CC1=CNC=N1)C(=O)O

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InChI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

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InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N

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Properties Information

Molecule Weight: 226.236

TPSA？: 121.1

MolLogP？: -1.1295999999999988

Number of H-Donors: 4

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Carbonic anhydrase IV KA 18.0 uM 10.1016/s0960-894x(02)00121-x
Bos taurus Carbonic anhydrase IV KA 18.0 uM 10.1021/jm010958k
Homo sapiens Amyloid-beta A4 protein Activity 31.0 a.u. 10.1016/j.ejmech.2017.04.060
Homo sapiens Amyloid-beta A4 protein Activity 33.0 a.u. 10.1016/j.ejmech.2017.04.060
Homo sapiens Amyloid-beta A4 protein Activity nan None 10.1016/j.ejmech.2017.04.060
Homo sapiens Amyloid-beta A4 protein Inhibition nan % 10.1016/j.ejmech.2017.04.060
Homo sapiens Amyloid-beta A4 protein K 1.9 None 10.1016/j.ejmech.2017.04.060
Homo sapiens Amyloid-beta A4 protein K 2.7 None 10.1016/j.ejmech.2017.04.060
Homo sapiens Amyloid-beta A4 protein T1/2 5.8 hr 10.1016/j.ejmech.2017.04.060
Homo sapiens Amyloid-beta A4 protein T1/2 7.8 hr 10.1016/j.ejmech.2017.04.060
Homo sapiens Amyloid-beta A4 protein Tlag 3.9 hr 10.1016/j.ejmech.2017.04.060
Homo sapiens Amyloid-beta A4 protein Tlag 4.3 hr 10.1016/j.ejmech.2017.04.060
Homo sapiens Carbonic anhydrase I KA 1.3 uM 10.1016/s0960-894x(02)00121-x
Homo sapiens Carbonic anhydrase I KA 1.3 uM 10.1021/jm010958k
Homo sapiens Carbonic anhydrase II KA 35.0 uM 10.1016/s0960-894x(02)00121-x
Homo sapiens Carbonic anhydrase II KA 35.0 uM 10.1021/jm010958k
Homo sapiens Carbonic anhydrase IV KA 15.0 uM 10.1016/j.bmcl.2005.08.069
Homo sapiens Cytochrome P450 2C19 Potency 31622.8 nM None
Homo sapiens Cytochrome P450 2C9 Potency 39810.7 nM None
Homo sapiens Cytochrome P450 2D6 Potency 31622.8 nM None
Homo sapiens Histone deacetylase 6 Inhibition -6.96 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 3.55 % 10.6019/CHEMBL4808148
Homo sapiens IL15-IL15 receptor Inhibition nan % 10.1016/j.ejmech.2017.05.034
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 35481.3 nM None
Homo sapiens Oligopeptide transporter small intestine isoform Activity nan None 10.1006/bbrc.1998.9298
Homo sapiens Oligopeptide transporter small intestine isoform Activity nan None 10.2133/dmpk.17.253
Homo sapiens Oligopeptide transporter small intestine isoform Inhibition 93.0 % 10.1172/jci4179
Homo sapiens PBMC Activity nan None 10.1016/j.ejmech.2017.05.034
Homo sapiens Serum Stability nan % 10.1021/jm101394n
Homo sapiens Serum T1/2 0.08333 hr 10.1016/j.ejmech.2012.04.032
Homo sapiens Solute carrier family 15 member 2 EC50 28000.0 nM 10.5281/zenodo.7360449
Homo sapiens Solute carrier family 22 member 5 Activity nan None None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 26.44 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 98.86 % 10.1124/mol.112.084152
Mus musculus Nuclear receptor ROR-gamma Potency 2238.7 nM None
Mus musculus Solute carrier family 15 member 2 Activity nan None 10.1006/bbrc.2000.3546
Rattus norvegicus Oligopeptide transporter, kidney isoform Ki 66000.0 nM 10.1007/s004240000339
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2012.04.032
Rattus norvegicus Solute carrier family 15 member 1 Activity nan None None
Rattus norvegicus Solute carrier family 15 member 1 Ki 8000000.0 nM 10.1007/s004240000339
Rattus norvegicus Thoracic aorta Activity nan None 10.1016/j.ejmech.2012.04.032
Rattus norvegicus Thoracic aorta EC50 nan None 10.1016/j.ejmech.2012.04.032
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 6.981 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 29.53 % 10.6019/CHEMBL4495564
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 0.02 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.55 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 94.34 % 10.21203/rs.3.rs-23951/v1
None ADMET Activity 97.0 % 10.1016/j.bmc.2009.02.018
None ADMET Activity nan None 10.1021/jm101394n
None Neuron Activity 6.0 % 10.1021/jm101394n
None NON-PROTEIN TARGET Activity 5.57 % 10.1016/j.ejmech.2013.05.009
None NON-PROTEIN TARGET Activity 5.8 nmol/min 10.1021/jm101394n
None NON-PROTEIN TARGET Activity 20.4 % 10.1021/jm101394n
None NON-PROTEIN TARGET Activity 48.2 % 10.1016/j.ejmech.2013.05.009
None NON-PROTEIN TARGET Activity 54.0 % 10.1016/j.bmc.2009.02.018
None NON-PROTEIN TARGET Activity 59.6 % 10.1021/jm101394n
None NON-PROTEIN TARGET Activity 88.8 % 10.1021/jm101394n
None NON-PROTEIN TARGET Activity nan None 10.1016/j.bmc.2011.09.053
None NON-PROTEIN TARGET EC50 3000.0 nM 10.1021/acs.jnatprod.6b00204
None NON-PROTEIN TARGET TIME 1.117 hr 10.1021/jm101394n
None No relevant target Activity 0.0 % 10.1016/j.bmc.2009.02.018
None No relevant target Activity 0.0 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 0.0 % 10.1016/j.ejmech.2017.04.060
None No relevant target Activity 0.08 umolequiv/umol 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 0.38 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 0.72 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 0.73 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 1.53 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 5.39 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 16.92 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 20.0 % 10.1016/j.ejmech.2018.11.060
None No relevant target Activity 23.0 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 32.0 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 38.0 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 40.0 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 40.0 % 10.1016/j.ejmech.2017.04.060
None No relevant target Activity 41.7 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 46.0 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 51.0 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 58.0 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 59.0 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity 66.0 % 10.1016/j.ejmech.2016.04.069
None No relevant target Activity nan None 10.1016/j.ejmech.2016.04.069
None No relevant target Activity nan None 10.1016/j.ejmech.2017.04.060
None No relevant target Activity nan None 10.1016/j.ejmech.2018.11.060
None No relevant target LogD nan None 10.1021/jm101394n
None Unchecked Activity 0.0 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 0.28 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 0.93 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 1.0 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 1.38 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 2.72 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 3.0 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 9.0 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 9.13 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 15.0 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 15.06 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 22.0 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity 22.47 % 10.1016/j.ejmech.2006.12.036
None Unchecked Activity nan None 10.1016/j.bmc.2007.06.029
None Unchecked Drug metabolism nan None 10.1016/j.ejmech.2017.04.060
None Unchecked Inhibition nan % 10.1016/j.ejmech.2017.04.060
None Unchecked Selectivity ratio 8.65 None 10.1016/j.ejmech.2013.05.009

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004621 CC(=O)[CoA].NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O>>CC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O MNXR103608
AKRT012642 C[33S].NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O>>Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O None
AKRT014641 C[SAH].NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O>>Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O R02144
AKRT014642 C[SAH].NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O>>Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O enzymemap_26399
AKRT017805 NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O>>NCCC(=O)O R01166
AKRT017806 NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O>>N[C@@H](Cc1c[nH]cn1)C(=O)O R01166
AKRT017809 NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O>>NCCC(=O)O enzymemap_65807
AKRT017810 NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O>>NCCC(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O None
AKRT017811 NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O>>N[C@@H](Cc1cnc[nH]1)C(=O)O enzymemap_65807
AKRT017827 NCCC(=O)O.N[C@@H](Cc1c[nH]cn1)C(=O)O>>NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O CARNOSINE-SYNTHASE-RXN
AKRT017829 NCCC(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O>>NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O enzymemap_90287