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name Structure Reference Source Properties Activities Metabolism

Tpck

AlkaPlorer ID: AK063506

Synonym: None

IUPAC Name: N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide

Structure

SMILES: CC1=CC=C(S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl)C=C1

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InChI: InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1

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InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N

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Properties Information

Molecule Weight: 351.85500000000013

TPSA？: 63.24

MolLogP？: 2.692520000000001

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor Potency 15848.9 nM None
Bos taurus Alpha-chymotrypsin I 5.7e-05 M 10.1016/0960-894X(96)00178-3
Bos taurus Alpha-chymotrypsin IC50 140000.0 nM 10.1016/s0960-894x(99)00659-9
Bos taurus Alpha-chymotrypsin K obs / 1 7.7 M-1 s-1 10.1016/0960-894X(96)00178-3
Carica papaya Papain Potency 15848.9 nM None
Escherichia coli GroEL/GroES Inhibition 96.0 % 10.1016/j.bmcl.2019.02.028
Escherichia coli GroEL/GroES Inhibition 99.0 % 10.1016/j.bmcl.2019.02.028
Escherichia coli K-12 Endonuclease 4 Potency 7079.5 nM None
Escherichia coli (strain K12) Rhomboid protease GlpG Inhibition nan % 10.1016/j.bmcl.2021.128290
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 17782.8 nM None
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 19952.6 nM None
Homo sapiens 1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 IC50 1901.0 nM None
Homo sapiens 786-0 GI50 13931.57 nM None
Homo sapiens 78 kDa glucose-regulated protein Potency 32885.1 nM None
Homo sapiens A498 GI50 17823.79 nM None
Homo sapiens A549 GI50 15739.83 nM None
Homo sapiens ACHN GI50 16481.62 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 398.1 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 446.7 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 794.3 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 1000.0 nM None
Homo sapiens Alpha-synuclein Potency 16360.1 nM None
Homo sapiens Amyloid-beta A4 protein Potency 16360.1 nM None
Homo sapiens Ataxin-2 Potency 22387.2 nM None
Homo sapiens Ataxin-2 Potency 31622.8 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 14575.0 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 16360.1 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 29081.0 nM None
Homo sapiens Bloom syndrome protein Potency 50118.7 nM None
Homo sapiens BT-549 GI50 11668.1 nM None
Homo sapiens Cathepsin G IC50 110000.0 nM 10.1016/s0960-894x(99)00659-9
Homo sapiens CCRF-CEM GI50 3698.28 nM None
Homo sapiens Cell division protein kinase 8 IC50 12000.0 nM None
Homo sapiens Cell division protein kinase 8 IC50 13000.0 nM None
Homo sapiens Cellular tumor antigen p53 Potency 3162.3 nM None
Homo sapiens Cellular tumor antigen p53 Potency 6309.6 nM None
Homo sapiens Chromobox protein homolog 1 Potency 31622.8 nM None
Homo sapiens Chymase IC50 3300.0 nM 10.1016/s0960-894x(99)00659-9
Homo sapiens Chymotrypsin Inhibition 39.59 % 10.6019/CHEMBL4495564
Homo sapiens COLO 205 GI50 17498.47 nM None
Homo sapiens Cytochrome P450 1A2 AC50 12589.25 nM None
Homo sapiens Cytochrome P450 2C19 AC50 10000.0 nM None
Homo sapiens Cytochrome P450 2C19 Potency 10000.0 nM None
Homo sapiens Cytochrome P450 2C9 AC50 19952.62 nM None
Homo sapiens Cytochrome P450 2C9 Potency 19952.6 nM None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 3162.28 nM None
Homo sapiens Cytochrome P450 3A4 Potency 3162.3 nM None
Homo sapiens DNA dC->dU-editing enzyme APOBEC-3G Potency 19952.6 nM None
Homo sapiens DNA polymerase iota Potency 15848.9 nM None
Homo sapiens Dopamine D1 receptor Potency 10000.0 nM None
Homo sapiens DU-145 GI50 17741.89 nM None
Homo sapiens EKVX GI50 17179.08 nM None
Homo sapiens Flap endonuclease 1 Potency 8436.8 nM None
Homo sapiens Geminin Potency 580.5 nM None
Homo sapiens Geminin Potency 2310.9 nM None
Homo sapiens Geminin Potency 3162.3 nM None
Homo sapiens Geminin Potency 9200.0 nM None
Homo sapiens Geminin Potency 20596.2 nM None
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 35481.3 nM None
Homo sapiens HCC 2998 GI50 13931.57 nM None
Homo sapiens HCT-116 GI50 11587.77 nM None
Homo sapiens HCT-15 GI50 15958.79 nM None
Homo sapiens HEK293 IC50 3800.0 nM 10.1021/np300534x
Homo sapiens HEK293 IC50 11100.0 nM 10.1021/np4006635
Homo sapiens HEK293 Potency 4609.0 nM None
Homo sapiens HEK293 Potency 7079.5 nM None
Homo sapiens HEK293 Potency 8199.5 nM None
Homo sapiens HepG2 IC50 relative 7900.0 nM 10.6019/EOS300108
Homo sapiens HepG2 Potency 17782.8 nM None
Homo sapiens HERG Potency 12589.3 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 33587.5 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 50118.7 nM None
Homo sapiens HL-60 GI50 4655.86 nM None
Homo sapiens HOP-62 GI50 17258.38 nM None
Homo sapiens HOP-92 GI50 13583.13 nM None
Homo sapiens Hs-578T GI50 1819.7 nM None
Homo sapiens HT-29 GI50 14859.36 nM None
Homo sapiens Huntingtin Potency 35481.3 nM None
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 25118.9 nM None
Homo sapiens IGROV-1 GI50 14893.61 nM None
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 18356.4 nM None
Homo sapiens K562 GI50 9749.9 nM None
Homo sapiens LOX IMVI GI50 7079.46 nM None
Homo sapiens M14 GI50 13396.77 nM None
Homo sapiens Malme-3M GI50 14621.77 nM None
Homo sapiens MAP kinase ERK2 Potency 19952.6 nM None
Homo sapiens MCF7 GI50 10495.42 nM None
Homo sapiens MDA-MB-231 GI50 14223.29 nM None
Homo sapiens MDA-MB-435 GI50 14256.08 nM None
Homo sapiens MDA-N GI50 14288.94 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 11220.2 nM None
Homo sapiens microRNA 21 Potency 16481.6 nM None
Homo sapiens Microtubule-associated protein tau Potency 112.2 nM None
Homo sapiens Microtubule-associated protein tau Potency 7079.5 nM None
Homo sapiens Microtubule-associated protein tau Potency 8912.5 nM None
Homo sapiens Microtubule-associated protein tau Potency 39810.7 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 35481.3 nM None
Homo sapiens NCI/ADR-RES GI50 19860.95 nM None
Homo sapiens NCI-H226 GI50 15205.48 nM None
Homo sapiens NCI-H23 GI50 13645.83 nM None
Homo sapiens NCI-H322M GI50 16982.44 nM None
Homo sapiens NCI-H460 GI50 15452.54 nM None
Homo sapiens NCI-H522 GI50 9682.78 nM None
Homo sapiens Neuropeptide S receptor Potency 12589.3 nM None
Homo sapiens Neuropeptide S receptor Potency 19952.6 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 18356.4 nM None
Homo sapiens Nuclear factor NF-kappa-B complex IC50 3800.0 nM 10.1021/np500256w
Homo sapiens Nuclear factor NF-kappa-B complex IC50 5090.0 nM 10.1016/j.ejmech.2020.112609
Homo sapiens Nuclear factor NF-kappa-B p105 subunit Potency 3162.3 nM None
Homo sapiens OVCAR-3 GI50 15776.11 nM None
Homo sapiens OVCAR-4 GI50 4931.74 nM None
Homo sapiens OVCAR-5 GI50 16595.87 nM None
Homo sapiens OVCAR-8 GI50 13708.82 nM None
Homo sapiens Parathyroid hormone receptor Potency 19952.6 nM None
Homo sapiens PC-3 GI50 15417.0 nM None
Homo sapiens Perilipin-1/ABHD5 IC50 1868.0 nM None
Homo sapiens Peripheral myelin protein 22 Potency 30131.3 nM None
Homo sapiens Prelamin-A/C Potency 2818.4 nM None
Homo sapiens Prelamin-A/C Potency 7079.5 nM None
Homo sapiens Prelamin-A/C Potency 14125.4 nM None
Homo sapiens Presenilins-associated rhomboid-like protein, mitochondrial Inhibition nan % 10.1016/j.bmcl.2021.128290
Homo sapiens Protein-arginine deiminase type-4 IC50 13000.0 nM None
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 89125.1 nM None
Homo sapiens Ras-related protein Rab-9A Potency 73078.0 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 7519.3 nM None
Homo sapiens Regulator of G-protein signaling 4 Potency 17782.8 nM None
Homo sapiens RXF 393 GI50 1377.21 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 16481.6 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 18492.7 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 20749.1 nM None
Homo sapiens Serine/threonine-protein kinase mTOR Potency 23280.9 nM None
Homo sapiens Serine/threonine-protein kinase PLK1 Potency 11917.3 nM None
Homo sapiens SF-268 GI50 15667.51 nM None
Homo sapiens SF-295 GI50 18879.91 nM None
Homo sapiens SF-539 GI50 16481.62 nM None
Homo sapiens SH-SY5Y Potency 14125.4 nM None
Homo sapiens SK-MEL-2 GI50 12852.87 nM None
Homo sapiens SK-MEL-28 GI50 18620.87 nM None
Homo sapiens SK-MEL-5 GI50 12161.86 nM None
Homo sapiens SK-OV-3 GI50 24210.29 nM None
Homo sapiens SN12C GI50 12705.74 nM None
Homo sapiens SNB-19 GI50 16943.38 nM None
Homo sapiens SNB-75 GI50 14256.08 nM None
Homo sapiens Survival motor neuron protein Potency 1000.0 nM None
Homo sapiens Survival motor neuron protein Potency 17782.8 nM None
Homo sapiens Survival motor neuron protein Potency 28183.8 nM None
Homo sapiens SW-620 GI50 11455.13 nM None
Homo sapiens TAR DNA-binding protein 43 Potency 3162.3 nM None
Homo sapiens Thrombopoietin Potency 10000.0 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 31622.8 nM None
Homo sapiens TK-10 GI50 17179.08 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 2592.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 5173.5 nM None
Homo sapiens U-251 GI50 16218.1 nM None
Homo sapiens UACC-257 GI50 12331.05 nM None
Homo sapiens UACC-62 GI50 13551.89 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 15848.9 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 44668.4 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 46945.0 nM None
Homo sapiens UO-31 GI50 14060.48 nM None
Homo sapiens Vitamin D receptor Potency 2818.4 nM None
Homo sapiens Vitamin D receptor Potency 5623.4 nM None
Homo sapiens Vitamin D receptor Potency 7079.5 nM None
Homo sapiens Vitamin D receptor Potency 9466.2 nM None
Homo sapiens Vitamin D receptor Potency 18356.4 nM None
Homo sapiens Vitamin D receptor Potency 25118.9 nM None
Homo sapiens Werner syndrome ATP-dependent helicase Potency 50118.7 nM None
Influenza A virus Nonstructural protein 1 Potency 5011.9 nM None
Influenza A virus Nonstructural protein 1 Potency 17782.8 nM None
Methanococcus maripaludis (strain S2 / LL) Chaperonin GroEL (Thermosome, HSP60 family) Potency 100000.0 nM None
Mus musculus Ehrlich Activity 0.01 ml 10.1021/jm00222a009
Mus musculus Ehrlich Activity 0.05 % 10.1021/jm00222a009
Mus musculus Ehrlich TGI 100.0 % 10.1021/jm00222a009
Mus musculus Mus musculus Activity 0.01 ml 10.1021/jm00197a027
Mus musculus Mus musculus Activity 31.0 mg 10.1021/jm00197a027
Mus musculus Mus musculus Inhibition 56.0 % 10.1021/jm00197a027
Mus musculus Mus musculus Inhibition 100.0 % 10.1021/jm00197a027
Mus musculus Mus musculus LD50 210.0 umol.kg-1 10.1021/jm00197a027
Mus musculus Nuclear receptor ROR-gamma Potency 15848.9 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 35481.3 nM None
Mus musculus RAW264.7 Inhibition 59.5 % 10.1016/j.bmc.2011.06.069
Mus musculus RAW264.7 Inhibition 60.6 % 10.1021/np400923c
Mycobacterium tuberculosis Protein RecA EC50 712.0 nM None
Mycobacterium tuberculosis Replicative DNA helicase AC50 2032.0 nM None
Mycobacterium tuberculosis Replicative DNA helicase AC50 323300.0 nM None
Plasmodium falciparum Plasmodium falciparum Activity 21.0 % 10.1128/aac.00088-09
Plasmodium falciparum Plasmodium falciparum Activity nan None 10.1128/aac.00088-09
Plasmodium falciparum Plasmodium falciparum Potency 3696.4 nM None
Rattus norvegicus Inositol monophosphatase 1 Potency 12589.3 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 21192.3 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 50118.7 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 79432.8 nM None
Saccharomyces cerevisiae Saccharomyces cerevisiae Potency 4610.9 nM None
Saccharomyces cerevisiae S288c Mitochondrial import inner membrane translocase subunit TIM10 IC50 640.0 nM None
Saccharomyces cerevisiae S288c Mitochondrial import inner membrane translocase subunit TIM23 IC50 2180.0 nM None
Schistosoma mansoni Thioredoxin glutathione reductase Potency 11220.2 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab IC50 1370.0 nM 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab IC50 relative 0.8389 uM 10.6019/EOS300044
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab IC50 relative 1.366 uM 10.6019/EOS300041
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 96.35 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.47 % 10.6019/CHEMBL4495565
Sus scrofa Elastase 2A IC50 48000.0 nM 10.1016/s0960-894x(99)00659-9
Sus scrofa Trypsin IC50 200000.0 nM 10.1016/s0960-894x(99)00659-9
Trypanosoma brucei 6-phospho-1-fructokinase Potency 37933.0 nM None
Trypanosoma cruzi Cruzipain Potency 3162.3 nM None
Trypanosoma cruzi Cruzipain Potency 5623.4 nM None
Trypanosoma cruzi Cruzipain Potency 6309.6 nM None
Trypanosoma cruzi Cruzipain Potency 7079.5 nM None
Trypanosoma cruzi Cruzipain Potency 14125.4 nM None
Trypanosoma cruzi Cruzipain Potency 28183.8 nM None
None ADMET Ratio IC50 2.0 None 10.1021/np4006635
None NON-PROTEIN TARGET Potency 23.7 nM None
None NON-PROTEIN TARGET Potency 74.9 nM None
None NON-PROTEIN TARGET Potency 7079.5 nM None
None NON-PROTEIN TARGET Potency 10583.9 nM None
None NON-PROTEIN TARGET Potency 11220.2 nM None
None NON-PROTEIN TARGET Potency 12589.3 nM None
None NON-PROTEIN TARGET Potency 15848.9 nM None
None NON-PROTEIN TARGET Potency 21117.7 nM None
None Unchecked AC50 420000.0 nM None
None Unchecked Activity nan None 10.1016/j.bmc.2009.03.026
None Unchecked IC50 3760.0 nM 10.1021/np100373f
None Unchecked IC50 3800.0 nM 10.1016/j.bmcl.2012.07.010
None Unchecked IC50 3800.0 nM 10.1016/j.bmcl.2015.08.063
None Unchecked IC50 3800.0 nM 10.1016/j.ejmech.2013.07.052
None Unchecked IC50 3800.0 nM 10.1021/acs.jnatprod.5b00970
None Unchecked IC50 3800.0 nM 10.1021/np4006635
None Unchecked IC50 4900.0 nM 10.1016/j.bmc.2011.09.020
None Unchecked IC50 5050.0 nM 10.1016/j.bmcl.2015.05.020
None Unchecked IC50 5090.0 nM 10.1016/j.bmc.2011.09.031
None Unchecked IC50 5090.0 nM 10.1016/j.bmc.2012.01.047
None Unchecked IC50 5090.0 nM 10.1016/j.bmc.2012.10.006
None Unchecked IC50 5090.0 nM 10.1016/j.bmcl.2016.04.077
None Unchecked IC50 5090.0 nM 10.1016/j.ejmech.2016.03.087
None Unchecked IC50 5090.0 nM 10.1021/jm1011066
None Unchecked IC50 5100.0 nM 10.1021/jm3006806
None Unchecked IC50 5300.0 nM 10.1021/acs.jnatprod.9b01190
None Unchecked IC50 10800.0 nM 10.1021/np300534x
None Unchecked Inhibition nan % 10.1021/acs.jmedchem.0c01683
None Unchecked Inhibition nan % 10.1021/np200666t
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Potency 2238.7 nM None
None Unchecked Potency 4466.8 nM None
None Unchecked Potency 5011.9 nM None
None Unchecked Potency 6513.1 nM None
None Unchecked Potency 7079.5 nM None
None Unchecked Potency 7943.3 nM None
None Unchecked Potency 10318.3 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 16360.1 nM None
None Unchecked Potency 20596.2 nM None
None Unchecked Potency 25118.9 nM None
None Unchecked Potency 25929.0 nM None
None Unchecked Potency 31622.8 nM None
None Unchecked Potency 35481.3 nM None
None Unchecked Ratio 33.0 None 10.1016/s0960-894x(99)00659-9
None Unchecked Ratio 42.0 None 10.1016/s0960-894x(99)00659-9

Metabolism Information