lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCO)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: FMAUVBTYAZVBCK-NTEUORMPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.14, ALogP 0.64, HBA 5, HBD 4, PSA 102.15, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1ccc(CP(=O)(O)O)cc1.NC1CCCCC1
InChIKey: VIGRWGMUZSGUEJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX lysophospholipase activity expressed in insect sf9 cells using FS-3 fluorogenic substrate preincubated for 10 mins measured after 5 and 25 mins by fluorometric analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.67
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1ccc(C(O)P(=O)(O)O)cc1.NC1CCCCC1
InChIKey: LQDRQMWBCQPYSJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX lysophospholipase activity expressed in insect sf9 cells using FS-3 fluorogenic substrate preincubated for 10 mins measured after 5 and 25 mins by fluorometric analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.67
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1ccc(C(F)P(=O)(O)O)cc1.NC1CCCCC1
InChIKey: HHATXNKFDYZLNT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX lysophospholipase activity expressed in insect sf9 cells using FS-3 fluorogenic substrate preincubated for 10 mins measured after 5 and 25 mins by fluorometric analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 514.66
Compound (SMILES): CCCCCCCCCCCCCC(=O)Nc1ccc(C(Br)P(=O)(O)O)cc1.NC1CCCCC1
InChIKey: JJIWNZXAFQIJPI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX lysophospholipase activity expressed in insect sf9 cells using FS-3 fluorogenic substrate preincubated for 10 mins measured after 5 and 25 mins by fluorometric analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 575.57
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(CP(=O)(O)O)cc1.NC1CCCCC1
InChIKey: ULLIGTGGSYHLPO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX lysophospholipase activity expressed in insect sf9 cells using FS-3 fluorogenic substrate preincubated for 10 mins measured after 5 and 25 mins by fluorometric analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.57
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(C(O)P(=O)(O)O)cc1.NC1CCCCC1
InChIKey: SXWGLYHNWSUTET-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX lysophospholipase activity expressed in insect sf9 cells using FS-3 fluorogenic substrate preincubated for 10 mins measured after 5 and 25 mins by fluorometric analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 456.56
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(C(F)P(=O)(O)O)cc1.NC1CCCCC1
InChIKey: FSKBVXDGBYPCRT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX lysophospholipase activity expressed in insect sf9 cells using FS-3 fluorogenic substrate preincubated for 10 mins measured after 5 and 25 mins by fluorometric analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.56
Compound (SMILES): CCCCCCC(=O)Nc1ccc(CP(=O)(O)O)cc1.NC1CCCCC1
InChIKey: PHYWNUFBFCAJSE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX lysophospholipase activity expressed in insect sf9 cells using FS-3 fluorogenic substrate preincubated for 10 mins measured after 5 and 25 mins by fluorometric analysis
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 398.48
Compound (SMILES): CCCCCCC(=O)Nc1ccc(C(O)P(=O)(O)O)cc1.NC1CCCCC1
InChIKey: FDEVXHJYQGNBTL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX lysophospholipase activity expressed in insect sf9 cells using FS-3 fluorogenic substrate preincubated for 10 mins measured after 5 and 25 mins by fluorometric analysis
Measurement: Ki = 1009 nM (pChEMBL 6)
Descriptors: MW 414.48
Compound (SMILES): CCCCCCC(=O)Nc1ccc(C(F)P(=O)(O)O)cc1.NC1CCCCC1
InChIKey: ODRBRHIYINXZAU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX lysophospholipase activity expressed in insect sf9 cells using FS-3 fluorogenic substrate preincubated for 10 mins measured after 5 and 25 mins by fluorometric analysis
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.47
Compound (SMILES): C/C(=C\P(=O)(O)O)C(=O)O
InChIKey: XGDAHZFVQMTYCT-NSCUHMNNSA-N
Target: Phospho-2-dehydro-3-deoxyheptonate aldolase (SINGLE PROTEIN), Escherichia coli
UniProt: C3TIE2
Assay: Inhibition of recombinant Escherichia coli DAH7P synthase
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 166.07, ALogP 0.15, HBA 2, HBD 3, PSA 94.83, QED 0.4
Compound (SMILES): O=C(O)C(=CP(=O)(O)O)CCCCCOP(=O)(O)O
InChIKey: BIOCKRFTMXBNRS-UHFFFAOYSA-N
Target: Phospho-2-dehydro-3-deoxyheptonate aldolase (SINGLE PROTEIN), Escherichia coli
UniProt: C3TIE2
Assay: Competitive inhibition of recombinant Escherichia coli DAH7P synthase using PEP as substrate by Michaelis-Menten equation analysis using UV-visible spectrophotometry
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.16, ALogP 0.8, HBA 4, HBD 5, PSA 161.59, QED 0.23
Compound (SMILES): O=C(O)/C(=C/P(=O)(O)O)CCCCCBr
InChIKey: RQSFXIJLSALLMF-VOTSOKGWSA-N
Target: Phospho-2-dehydro-3-deoxyheptonate aldolase (SINGLE PROTEIN), Escherichia coli
UniProt: C3TIE2
Assay: Competitive inhibition of recombinant Escherichia coli DAH7P synthase using PEP as substrate by Michaelis-Menten equation analysis using UV-visible spectrophotometry
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 301.07, ALogP 2.09, HBA 2, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NCTLNAWWXKBSSW-IYARVYRRSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.59, ALogP 4.45, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: JHHIXGLXXYXLMO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 451.53, ALogP 4.59, HBA 5, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNS(=O)(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: LQRNCHNHHXKEOH-MEMLXQNLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 509.67, ALogP 5.51, HBA 5, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: SCNRXTBZJMAAGM-MEMLXQNLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.62, ALogP 5.96, HBA 4, HBD 2, PSA 80.32, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: SCNRXTBZJMAAGM-OYRHEFFESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.62, ALogP 5.96, HBA 4, HBD 2, PSA 80.32, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2ccnc(-c3ccccc3)c2)CC1
InChIKey: DWPNFFNLACEBPT-WGSAOQKQSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.56, ALogP 4.81, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): Cc1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)cc(-c2ccccc2)n1
InChIKey: RSDNWSDXYAIHOK-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 437.58, ALogP 5.12, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: MULIXJIKIIMDSI-WGSAOQKQSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 462.59, ALogP 5.29, HBA 4, HBD 3, PSA 96.11, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(Cl)nc3ccccc23)CC1
InChIKey: XISDCSOLCBODPO-WKILWMFISA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 431.96, ALogP 4.95, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): Cc1noc(C)c1-c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1
InChIKey: KNYZHVCDQURJGN-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 492.62, ALogP 5.57, HBA 6, HBD 2, PSA 106.35, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1
InChIKey: CFUAIVHIDZPLKN-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.61, ALogP 5.36, HBA 5, HBD 2, PSA 93.21, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3cn[nH]c3)nc3ccccc23)CC1
InChIKey: YVGUSZYHTVQINQ-IYARVYRRSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.58, ALogP 4.69, HBA 5, HBD 3, PSA 109, QED 0.49
Compound (SMILES): CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccc1
InChIKey: HZLVLMGNMOJBHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.61, ALogP 3.8, HBA 6, HBD 2, PSA 73.39, QED 0.51
Compound (SMILES): CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1cccnc1
InChIKey: WGVJYHYDVDOLQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 459.6, ALogP 3.19, HBA 7, HBD 2, PSA 86.28, QED 0.51
Compound (SMILES): CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccn1
InChIKey: NDKLFAGJBUTPPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 459.6, ALogP 3.19, HBA 7, HBD 2, PSA 86.28, QED 0.51
Compound (SMILES): COCCNC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NCC(C)C
InChIKey: NZLJVDWKLQJNNU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.57, ALogP 2.24, HBA 7, HBD 2, PSA 82.62, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)nc1NC1CC1
InChIKey: HNOBYWZQMVJKNE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 456.55, ALogP 2.94, HBA 6, HBD 2, PSA 90.46, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(N2CCN(C(=O)c3c(F)cccc3F)CC2)nc1NC1CC1
InChIKey: BYUCJIDUOZDIRZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 492.53, ALogP 3.22, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NC1CC1
InChIKey: AAOJXBHVOGTPTG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 442.57, ALogP 3.3, HBA 6, HBD 2, PSA 73.39, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(N2CCN(CC3CCCOC3)CC2)nc1NC1CC1
InChIKey: HVMJQIUPXKXGJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in HEK293 cells assessed as calcium influx measured at every 1 second for 60 seconds by fluorescence analysis
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.59, ALogP 2.53, HBA 7, HBD 2, PSA 82.62, QED 0.64
Compound (SMILES): CC(C)CNc1nc(N2CCN(CC3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1
InChIKey: PPANZCQXFYBGHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in human HEK293 cells by patch-clamp electrophysiology
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 466.63, ALogP 3.02, HBA 7, HBD 2, PSA 82.62, QED 0.59
Compound (SMILES): CCCCCCCC[C@@H]1OC(=O)c2c(O)cccc21
InChIKey: SUNBNRKGEMWQKP-AWEZNQCLSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using D-Luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.35, ALogP 4.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC(C)CN(C)Cc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: HWXVHNVQBIRMDV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.56, ALogP 4.23, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)nc1
InChIKey: PKZQWRQFFLAPRP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cn1)N1CCCC1
InChIKey: SFMJMKMVPCKUNE-QUCCMNQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 411.57, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): CC(C)CNCc1ccc(-c2ncccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: BMFOQXITOONDKY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=S(=O)(c1cccnc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1)N1CCCC1
InChIKey: UFLDEOVWHJLCGS-CTNGQTDRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.57, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): CC(C)CNCc1ccc(-c2cnccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: RJYXTTZYNRWGOJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC(C)(C)CCNCc1ccc(-c2cnccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: UDQJVHLINXSMGB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.58, ALogP 4.06, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): CC(C)CNCc1ccc(-c2ccncc2S(=O)(=O)N2CCCC2)cc1
InChIKey: XSMHQUVJKYIKHG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki > 222 nM (pChEMBL 6.6539998054504395)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC(C)CNCc1ccc(-c2cccnc2S(=O)(=O)N2CCCC2)cc1
InChIKey: LUPPEWDWAJWQLV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=S(=O)(c1ncccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1)N1CCCC1
InChIKey: GFQJVNQTBSGUHM-CTNGQTDRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.57, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): CC(C)(C)CCNCc1ccc(-c2cccnc2S(=O)(=O)N2CCCC2)cc1
InChIKey: OZDYNHVVZWVNHC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 401.58, ALogP 4.06, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): CC1(O)CCN(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: IUUQUKZJLCZUEW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 414.57, ALogP 3.48, HBA 4, HBD 1, PSA 60.85, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1)N1CCCC1
InChIKey: HKJFRWFCLVHDJJ-IRLDBZIGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.58, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1
InChIKey: UCPVABYAOIIKAL-NHTMILBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 454.64, ALogP 4.53, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN2CCC(CCO)CC2)cc1)N1CCCC[C@H]1CO
InChIKey: PXMRCXLAHHSQJX-DEOSSOPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 472.65, ALogP 3.48, HBA 5, HBD 2, PSA 81.08, QED 0.61
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cn1
InChIKey: XCLGGIPXUHQVFQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 373.52, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN2C[C@@H]3CCC[C@H]2C3)nc1)N1CCCC1
InChIKey: PUVQXHUXOFFILU-NQIIRXRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 411.57, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): Cn1cc(NC(=O)c2cc(NC(=O)CCS(C)(=O)=O)cn2C)cc1C(=O)NCCCC(=O)NCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: DLVFYGTVQDMLBR-DQCVJDSOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor-alpha after 2 hrs by TR-FRET assay
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 835.08, ALogP 5.41, HBA 10, HBD 6, PSA 200.86, QED 0.09
Compound (SMILES): O=C(CC[N+](=O)[O-])Nc1ccc(Cl)cc1
InChIKey: PMWWESNEACXJNR-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis isocitrate lyase
Measurement: IC50 = 21320 nM (pChEMBL 4.670000076293945)
Descriptors: MW 228.63, ALogP 1.95, HBA 3, HBD 1, PSA 72.24, QED 0.63
Compound (SMILES): O=C(CC[N+](=O)[O-])Nc1ccc(Br)cc1
InChIKey: OBIKPBWOWGAFSY-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis isocitrate lyase
Measurement: IC50 = 32460 nM (pChEMBL 4.489999771118164)
Descriptors: MW 273.09, ALogP 2.05, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCNCC3)nc3ccccc23)CC1
InChIKey: PCWOOMUPJGWCSA-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.64, ALogP 3.71, HBA 6, HBD 3, PSA 95.59, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3cccc(CN)c3)nc3ccccc23)CC1
InChIKey: VBCGLTJYUOQZMW-MEMLXQNLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.66, ALogP 5.42, HBA 5, HBD 3, PSA 106.34, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(-c3ccc(C(=O)O)cc3)nc3ccccc23)CC1
InChIKey: UZXVBCLIMNEOQS-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 517.63, ALogP 5.66, HBA 5, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): CN(C)CCn1cc(-c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)cn1
InChIKey: SKIHUZUVQLWOAO-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 534.71, ALogP 4.72, HBA 7, HBD 2, PSA 101.38, QED 0.41
Compound (SMILES): CN(C)CCN1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIKey: HHBNPIUEFHEVKO-RQNOJGIXSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 552.76, ALogP 3.98, HBA 7, HBD 2, PSA 90.04, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CCO)CC3)nc3ccccc23)CC1
InChIKey: OLBKJJAKKDUVSP-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.71, ALogP 4.89, HBA 6, HBD 3, PSA 103.79, QED 0.45
Compound (SMILES): CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIKey: LPNMMJSQRBCMKX-SOAUALDESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 551.78, ALogP 5.46, HBA 6, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CCN)CC3)nc3ccccc23)CC1
InChIKey: FKDMJCNLPMPQOZ-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.72, ALogP 4.86, HBA 6, HBD 3, PSA 109.58, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CN)CC3)nc3ccccc23)CC1
InChIKey: AUTGANXZIPRUQL-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 509.7, ALogP 4.47, HBA 6, HBD 3, PSA 109.58, QED 0.51
Compound (SMILES): CN(C)CCOC1CN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)C1
InChIKey: VPKGQKFBIHMVQA-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 539.72, ALogP 4.06, HBA 7, HBD 2, PSA 96.03, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CCN4CC(O)C4)CC3)nc3ccccc23)CC1
InChIKey: DLXYCZXEBQOCAR-SOAUALDESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 579.79, ALogP 4.58, HBA 7, HBD 3, PSA 107.03, QED 0.4
Compound (SMILES): CCOC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CCN(C)C)CC3)nc3ccccc23)CC1
InChIKey: YCLHKSOYACOXBL-RQNOJGIXSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 523.72, ALogP 4.69, HBA 6, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OC4CCOCC4)CC3)c3ccccc3n2)CC1
InChIKey: CMBXCQWAQLETTR-DIVCQZSQSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 579.79, ALogP 4.84, HBA 7, HBD 2, PSA 96.03, QED 0.42
Compound (SMILES): CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](CNC(=O)OCC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIKey: XLFRUWLYCNSABX-DIVCQZSQSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 565.8, ALogP 5.71, HBA 6, HBD 2, PSA 86.8, QED 0.38
Compound (SMILES): CN(C)CCC1CCN(c2cc(C(=O)NC[C@H]3CC[C@H](COC(=O)NC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIKey: NJRBWAZXCKBJIF-SOAUALDESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins measured after 1.5 hrs by Malachite green reagent method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 551.78, ALogP 5.46, HBA 6, HBD 2, PSA 86.8, QED 0.43
Compound (SMILES): OC[C@H]1CNC[C@H](O)[C@@H]1O
InChIKey: QPYJXFZUIJOGNX-NGJCXOISSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of rat intestinal lactase assessed as production of p-nitrophenol by spectrophotometry
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCOC[C@H]2C)cc1F
InChIKey: WBYHTVFUIJNCEK-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 420.55, ALogP 3.65, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN2CCC(CCO)CC2)c(F)c1)N1CCCCC1
InChIKey: YZQBVVNWRKCVOK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 460.62, ALogP 4.26, HBA 4, HBD 1, PSA 60.85, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CNC2CCOCC2)cc1)N1CCC(F)(F)C1
InChIKey: PWVCJYSDCBYYKT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.52, ALogP 3.65, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): C[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CNC2CCOCC2)cc1
InChIKey: CGLJGVKPJFTLGI-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.57, ALogP 3.03, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CNC2CCOCC2)cc1)N1CCCC1
InChIKey: AMGGGGVJXRPRNC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.54, ALogP 3.41, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): COC[C@H](C)NCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: CPUILTROZYBBPL-KRWDZBQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 388.53, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COC1CCN(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: OHCPUCJXJGWRQQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 414.57, ALogP 3.75, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CN(C)CCNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: HPNHWZNCWSYZOV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 387.55, ALogP 2.79, HBA 4, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): CC1(CNCc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)COC1
InChIKey: PUXUZLMFDLDNJN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 400.54, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2CCN(C)CC2)cc1
InChIKey: UDXBLQAOWRNKDQ-LJQANCHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.59, ALogP 2.51, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CC(C)C[C@]1(c2cccc(O)c2)CCN(CC2CC2)C1
InChIKey: CEUGEKRVTDITKN-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by GTPgamma S binding assay
Measurement: Ki = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 273.42, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=S(=O)(c1ccccc1-c1ccc(CN[C@H]2c3ccccc3C[C@H]2O)cc1)N1CCCCC1
InChIKey: ZKSSGWGKKBOTIZ-VPUSJEBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by GTPgamma S binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.62, ALogP 4.28, HBA 4, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): CO[C@@H]1CCCN1S(=O)(=O)c1ccccc1-c1ccc(CNCC(C)C)cc1
InChIKey: MQNPAHIQQFHRBJ-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 402.56, ALogP 3.86, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCOC[C@H]2C)cc1
InChIKey: VAAVZLJWXZUIAH-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 402.56, ALogP 3.51, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)NC(C)C)cc1
InChIKey: VYLGOZBQIOSNNK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.52, ALogP 3.79, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CC(C)N(C)S(=O)(=O)c1ccccc1-c1ccc(CNC2CCCC2)cc1
InChIKey: JONWOTUZASTVKJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 386.56, ALogP 4.41, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CC(C)N(C)S(=O)(=O)c1ccccc1-c1ccc(CN2CCCCC2)cc1
InChIKey: CBTNDFXQQYYQCL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 386.56, ALogP 4.37, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIKey: OWVIKBRKPCTDEP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.53, ALogP 3.88, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCC(F)(F)C2)cc1
InChIKey: QKMSUYZQEWXVSN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.51, ALogP 4.13, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)CC[N+](=O)[O-])ccc1Br
InChIKey: DIXPICIQZDURFO-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis isocitrate lyase
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 287.11, ALogP 2.36, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CCN1CCN(C(=O)CC[N+](=O)[O-])CC1
InChIKey: CROSWBVCHXQHNT-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis isocitrate lyase
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.25, ALogP -0.18, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): O=C(CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIKey: LDDDTEZNWFWOGC-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis isocitrate lyase
Measurement: IC50 = 41210 nM (pChEMBL 4.380000114440918)
Descriptors: MW 263.3, ALogP 1, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): O=C(CC[N+](=O)[O-])N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MTGWJPLOJFNTKP-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis isocitrate lyase
Measurement: IC50 = 30180 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.29, ALogP 2.02, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CC[N+](=O)[O-])CC3)cc21
InChIKey: TVCFFTZZVHJHRA-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis isocitrate lyase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.4, ALogP 1.17, HBA 7, HBD 1, PSA 125.99, QED 0.55
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O
InChIKey: XJPQKLJJDPCGAQ-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis isocitrate lyase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.41, ALogP 1.49, HBA 7, HBD 1, PSA 125.99, QED 0.54
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CC[N+](=O)[O-])CC3C)c(F)c21
InChIKey: BZMXOCATJGWCKO-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis isocitrate lyase
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 452.41, ALogP 1.7, HBA 7, HBD 1, PSA 125.99, QED 0.52
Compound (SMILES): COc1c(N2C(C)CN(C(=O)CC[N+](=O)[O-])CC2C)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: HSPYRYKFRBZNTD-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of Mycobacterium tuberculosis isocitrate lyase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.49, ALogP 2.27, HBA 8, HBD 1, PSA 135.22, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)NC1C2CC3CC(C2)CC1C3
InChIKey: FRRHMLGKNPFRKT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 324.35, ALogP 4.05, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2
InChIKey: PYDHHHKUANVSJV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 324.35, ALogP 4.19, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(F)c1F
InChIKey: RXPJZNUJTIRQRD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 338.37, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCCCCCCNC(=O)Nc1ccc(F)c(F)c1F
InChIKey: YFFSKXJHDAMBOY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 288.31, ALogP 4.2, HBA 1, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): CC1C(NC(=O)Nc2ccc(F)c(F)c2F)CC2CC1C2(C)C
InChIKey: BVLMUEUIQIASQJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 326.36, ALogP 4.3, HBA 1, HBD 2, PSA 41.13, QED 0.78