lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)n2)cn1)C(C)(C)O
InChIKey: HDGKKBZLRCSIDP-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cn2)cn1)C(C)(C)O
InChIKey: IMORXFZWTLQROJ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)ccn2)cn1)C(C)(C)O
InChIKey: RNLWFUDEBUPLRM-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ncccc2F)cn1)C(C)(C)O
InChIKey: KXANHNHKJJLTRQ-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)C
InChIKey: SJMHHWOCFNLISX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 307.4, ALogP 3.04, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1ccc(C#Cc2ccccn2)cn1
InChIKey: QRAJYRQWZBIRRW-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.37, ALogP 2.65, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)F
InChIKey: UMFPXAYQOVZPMM-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 311.36, ALogP 2.74, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3ccccn3)cn2)COC1
InChIKey: ATFFWYBVANVLPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 293.33, ALogP 1.4, HBA 4, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3ccncc3)cn2)COC1
InChIKey: FQFMFZLRLYMHJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.33, ALogP 1.4, HBA 4, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): O=C(c1ccc(C#Cc2cccc(F)c2)nc1)N1CCC(O)CC1
InChIKey: ZKKOJUZGUBLAJQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.36, ALogP 2.22, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): O=C(NC1CCC1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: MBRBMZOYUZBWLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 294.33, ALogP 2.9, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: UEMINSPNEHIVQD-WKILWMFISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 310.33, ALogP 1.87, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cn1)C(C)(C)O
InChIKey: FWSSNZRHTAACBP-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.38, ALogP 2.37, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2F)cn1)C(C)(C)O
InChIKey: NVOPPBZNYYYRHV-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: ZPKZAFDYFVJULO-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cc2)cn1)C(C)(C)O
InChIKey: BXVZARMDGXMGNT-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)cc(F)c2)cn1)C(C)(C)O
InChIKey: GZSIKDLNQQNJLW-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 344.36, ALogP 2.65, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cc2F)cn1)C(C)(C)O
InChIKey: ZVXIUJFVUCTXID-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 344.36, ALogP 2.65, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccccc1C#Cc1ccc(C(=O)N[C@H](C)C(C)(C)O)nc1
InChIKey: HWEIPNVKHNFUBM-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 322.41, ALogP 2.68, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1cccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)c1
InChIKey: XFRSIIBWDFFWIN-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 322.41, ALogP 2.68, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1ccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)cc1
InChIKey: KMSACCFSNMIWJB-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 322.41, ALogP 2.68, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)O
InChIKey: VDYBPFNKBSYVBS-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 309.37, ALogP 1.77, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccnc2)cn1)C(C)(C)O
InChIKey: HFRWLEGPUPZQLA-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 309.37, ALogP 1.77, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2ccncc2)cn1)C(C)(C)O
InChIKey: FXEWGXCDEFXUFF-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 309.37, ALogP 1.77, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): Cc1nc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)cs1
InChIKey: JZOIIWOBUPBBCB-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 329.43, ALogP 2.14, HBA 5, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#CC2CC2)cn1)C(C)(C)O
InChIKey: XVZFYWJOPRQQCI-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.35, ALogP 1.73, HBA 3, HBD 2, PSA 62.22, QED 0.82
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#CC2CCCC2)cn1)C(C)(C)O
InChIKey: AOLIDMLSLQODDU-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cc1)C(C)(C)O
InChIKey: UDFRTFXTUHMSPA-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 325.38, ALogP 3.11, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nc1)C(C)(C)O
InChIKey: MTAFLRRDROSFSR-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1nc(C#Cc2cccc(F)c2)ccc1C(=O)N[C@H](C)C(C)(C)O
InChIKey: WVZAJEYELQLENA-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.4, ALogP 2.82, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Cc1cc(C#Cc2cccc(F)c2)cnc1C(=O)N[C@H](C)C(C)(C)O
InChIKey: JSRMFADZWUMAIE-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 105.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 340.4, ALogP 2.82, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): Cc1cc(C(=O)N[C@H](C)C(C)(C)O)ncc1C#Cc1cccc(F)c1
InChIKey: WEYNOIFHFFUWAC-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 242.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.4, ALogP 2.82, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)nc1)C(C)(C)O
InChIKey: HBSSSHPTHWXWHC-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 121.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): CC(C)(C)c1nnc2n1CC[C@H](c1nc(-c3ccc(F)cc3)no1)C2
InChIKey: NPRJTKMKUYJGAL-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.39, ALogP 3.49, HBA 6, HBD 0, PSA 69.63, QED 0.71
Compound (SMILES): CC(C)NC(=O)c1ccc(C#Cc2ccncc2)cn1
InChIKey: STAFRSGTRKNXHF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 265.32, ALogP 2.01, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C1CN/C(=C\C(=O)c3cccc(Cl)c3)C(=O)N1CC2
InChIKey: JXJLHXMWFFVCGG-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.87, ALogP 3.15, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C1CN/C(=C\C(=O)c3ccccc3F)C(=O)N1CC2
InChIKey: GZGPNHGDCWRDKU-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 75850 nM (pChEMBL 4.119999885559082)
Descriptors: MW 396.42, ALogP 2.64, HBA 5, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1CN/C(=C\C(=O)c3cccc([N+](=O)[O-])c3)C(=O)N1CC2
InChIKey: BZUKBVSEJKYKOJ-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 49610 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.43, ALogP 2.41, HBA 7, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: RABPYCTZPIOHBV-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.51, ALogP 4.24, HBA 6, HBD 0, PSA 50.72, QED 0.63
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4C)CC3)c2cc1OC
InChIKey: QAHFFKCDOYHKTJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 418.54, ALogP 4.55, HBA 6, HBD 0, PSA 50.72, QED 0.61
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4F)CC3)c2cc1OC
InChIKey: GNFDMFYTUKMSND-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 422.5, ALogP 4.38, HBA 6, HBD 0, PSA 50.72, QED 0.61
Compound (SMILES): COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4Cl)CC3)c2cc1OC
InChIKey: GCVVIGBCICNSIY-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.96, ALogP 4.89, HBA 6, HBD 0, PSA 50.72, QED 0.56
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccccc4[N+](=O)[O-])CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: NCAZRSMRZPBXMW-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 485.54, ALogP 4.94, HBA 8, HBD 0, PSA 93.86, QED 0.27
Compound (SMILES): CCOc1cc2c(N3CCN(c4cccc(OC)c4)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: AESGFGNUDJVJQO-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 470.57, ALogP 5.04, HBA 7, HBD 0, PSA 59.95, QED 0.38
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccc(OC)cc4)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: DJMMEPKHPYUUFQ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 470.57, ALogP 5.04, HBA 7, HBD 0, PSA 59.95, QED 0.38
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccc(OC)cc4OC)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: RTXGYGGKOVHPAV-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 500.6, ALogP 5.05, HBA 8, HBD 0, PSA 69.18, QED 0.33
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC#Cc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: LHTVKUPHWMLAGO-JHOUSYSJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 566.65, ALogP 4.7, HBA 4, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC#Cc2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: HIADARRPITXNML-ACHIHNKUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 567.64, ALogP 4.1, HBA 5, HBD 1, PSA 78.43, QED 0.47
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C1(C)C
InChIKey: BPUXOOPSWYLWIN-IOWSJCHKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 559.62, ALogP 3.76, HBA 5, HBD 2, PSA 94.64, QED 0.51
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: WYWHBLFVASSGIJ-AJQTZOPKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor (unknown origin) by cell based cAMP assay in presence of human serum
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 585.66, ALogP 4.29, HBA 5, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: FWXOVZFVLYDPOD-CONSDPRKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 586.64, ALogP 3.68, HBA 6, HBD 2, PSA 107.53, QED 0.48
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CCCc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: ZMBRTUUVWMJKHY-JHOUSYSJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 570.68, ALogP 5.28, HBA 4, HBD 1, PSA 65.54, QED 0.45
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CCCc2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: JGZTXSJPWSEVKN-ACHIHNKUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 571.67, ALogP 4.68, HBA 5, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(C/C=C/c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: XRFFHVGNVUYEAU-YZOCIHGVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 568.67, ALogP 5.36, HBA 4, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): CN1C[C@@](C)(c2cc(F)cc(F)c2)N(C/C=C/c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2
InChIKey: MYDIMISRNZORPM-DKLJWOLMSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 569.66, ALogP 4.76, HBA 5, HBD 1, PSA 78.43, QED 0.49
Compound (SMILES): CC1(C)NC[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C1=O
InChIKey: QBRQTPINXSSUJO-MUAVYFROSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 531.56, ALogP 3.24, HBA 5, HBD 3, PSA 103.43, QED 0.48
Compound (SMILES): CC1(C)NC[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C1=O
InChIKey: ZRMVQEXEUYMWKY-XZWHSSHBSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 545.59, ALogP 3.41, HBA 5, HBD 3, PSA 103.43, QED 0.47
Compound (SMILES): CN1C[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C1(C)C
InChIKey: MBVVEHIHYLQRBC-QABMSTFYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 545.59, ALogP 3.58, HBA 5, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): Brc1ccccc1OCC1=NCCN1
InChIKey: KSQOPRCDYFOHET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5HT1A receptor
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 255.11, ALogP 1.83, HBA 3, HBD 1, PSA 33.62, QED 0.89
Compound (SMILES): c1ccc(OC2CC2)c(OCC2=NCCN2)c1
InChIKey: JFZSEYPHJYDMAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5HT1A receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 232.28, ALogP 1.61, HBA 4, HBD 1, PSA 42.85, QED 0.84
Compound (SMILES): c1ccc(OCC2=NCCN2)c(CC2CC2)c1
InChIKey: OTXMFMMMNBKXQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5HT1A receptor
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 230.31, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CCCc1ccccc1OC(C)C1=NCCN1
InChIKey: NFKNRFTZWQGNTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5HT1A receptor
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 232.33, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): COc1cccc(C(=O)/C=C2\NCC3c4cc(OC)c(OC)cc4CCN3C2=O)c1
InChIKey: VYGXHZOLCNUQHI-PDGQHHTCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.45, ALogP 2.51, HBA 6, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C1CN/C(=C\C(=O)c3cccc(F)c3)C(=O)N1CC2
InChIKey: JEVMDCYHIZLHCL-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 396.42, ALogP 2.64, HBA 5, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1CN/C(=C\C(=O)c3ccc(F)cc3)C(=O)N1CC2
InChIKey: JDZUDFJTQHXZMR-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 81540 nM (pChEMBL 4.090000152587891)
Descriptors: MW 396.42, ALogP 2.64, HBA 5, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): COc1cccc2c1CCN1C(=O)/C(=C/C(=O)c3ccccc3)NCC21
InChIKey: HEWQOIDNNXSQSU-ATVHPVEESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 58540 nM (pChEMBL 4.230000019073486)
Descriptors: MW 348.4, ALogP 2.49, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1cccc2c1CCN1C(=O)/C(=C/C(=O)c3cccc(F)c3)NCC21
InChIKey: KDTKNEYADOKVPW-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.39, ALogP 2.63, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1cccc2c1CCN1C(=O)/C(=C/C(=O)c3ccccc3F)NCC21
InChIKey: INEUTLJSTMPHAF-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.39, ALogP 2.63, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)/C(=C/C(=O)c3ccccc3)NCC21
InChIKey: LIMMLFUDPNTOJP-PDGQHHTCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 2.49, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)/C(=C/C(=O)c3cccc(F)c3)NCC21
InChIKey: AHHMGSJPFFIEDY-WQRHYEAKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.39, ALogP 2.63, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)/C(=C/C(=O)c3ccccc3F)NCC21
InChIKey: FOGIJNYQFFXUCT-WQRHYEAKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.39, ALogP 2.63, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1cccc(C(F)(F)F)c1
InChIKey: NTTPDUVJFIJBNS-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.37, ALogP 3.5, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1cc(F)cc(F)c1
InChIKey: ZVJVTDITKXFSQW-YVLHZVERSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 58860 nM (pChEMBL 4.230000019073486)
Descriptors: MW 354.36, ALogP 2.76, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1cccc(Br)c1
InChIKey: UCPNJHZTNWVFFK-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 59120 nM (pChEMBL 4.230000019073486)
Descriptors: MW 397.27, ALogP 3.24, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1ccc(F)c(F)c1
InChIKey: CMYCCKYDZWVNEV-YVLHZVERSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 2.76, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1ccc(Cl)cc1Cl
InChIKey: RYHAWKVDSJVAMD-YVLHZVERSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.27, ALogP 3.79, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1cccc([N+](=O)[O-])c1
InChIKey: FHPJRDARYLKHRJ-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 2.39, HBA 5, HBD 1, PSA 92.55, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)/C=C2\NCC3c4ccccc4CCN3C2=O)cc1
InChIKey: KDZSISMXFGYTHQ-PDGQHHTCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 2.79, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1ccc(-c2ccccc2)cc1
InChIKey: GKAHPJAXCJQKNJ-KQWNVCNZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.47, ALogP 4.15, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): COc1ccc(C(=O)/C=C2\NCC3c4ccccc4CCN3C2=O)cc1OC
InChIKey: GZIAUWSRQYWZMU-ATVHPVEESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 93020 nM (pChEMBL 4.03000020980835)
Descriptors: MW 378.43, ALogP 2.5, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1ccccc1[N+](=O)[O-]
InChIKey: FWNSNTKOAGZVCS-WJDWOHSUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 2.39, HBA 5, HBD 1, PSA 92.55, QED 0.39
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1cccc(F)c1
InChIKey: FSPIXBVMRTZNGO-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.37, ALogP 2.62, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)/C=C1\NCC2c3ccccc3CCN2C1=O
InChIKey: PBSPRMMNFZKZHW-ATVHPVEESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 2.49, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C1CN/C(=C\C(=O)c3ccccc3)C(=O)N1CC2
InChIKey: YUWRQMRQVKNYSG-PDGQHHTCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 2.49, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C1CN/C(=C\C(=O)c3cccc(Cl)c3)C(=O)N1CC2
InChIKey: OJSDGAPANBUOMI-WQRHYEAKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.85, ALogP 3.14, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C1CN/C(=C\C(=O)c3ccccc3F)C(=O)N1CC2
InChIKey: YRDRZLVBGRTTFP-WQRHYEAKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.39, ALogP 2.63, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C1CN/C(=C\C(=O)c3cccc([N+](=O)[O-])c3)C(=O)N1CC2
InChIKey: BSTCFTYEDNOGCK-WQRHYEAKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 2.4, HBA 6, HBD 1, PSA 101.78, QED 0.37
Compound (SMILES): COc1cccc(C(=O)/C=C2\NCC3c4cc(OC)ccc4CCN3C2=O)c1
InChIKey: BEMFUROWUHOLOC-UNOMPAQXSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 2.5, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C1CN/C(=C\C(=O)c3cccc(F)c3)C(=O)N1CC2
InChIKey: DPYIZNVIMVOLDI-WQRHYEAKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.39, ALogP 2.63, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C1CN/C(=C\C(=O)c3ccc(F)cc3)C(=O)N1CC2
InChIKey: QUWARFDPCBSHBF-WQRHYEAKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 = 87950 nM (pChEMBL 4.059999942779541)
Descriptors: MW 366.39, ALogP 2.63, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C1CN/C(=C\C(=O)c3ccccc3)C(=O)N1CC2
InChIKey: QSWKGCFALULNNI-ATVHPVEESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 2.5, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1ccccc1
InChIKey: NVBGHBKKCNCNGK-ATVHPVEESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1ccccc1Cl
InChIKey: BHAOTJZACHQVLO-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.82, ALogP 3.14, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1cccc(Cl)c1
InChIKey: KUMDORNEXYNWMS-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.82, ALogP 3.14, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1ccc(Cl)cc1
InChIKey: ARESULWAIJQSSD-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.82, ALogP 3.14, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C2\NCC3c4ccccc4CCN3C2=O)cc1
InChIKey: WXPMAIFQEOWVML-PDGQHHTCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 2.49, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OPNYMINYSKZIGW-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 2.39, HBA 5, HBD 1, PSA 92.55, QED 0.39
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1ccc(F)cc1
InChIKey: LDVIXHLTHSTDLQ-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.37, ALogP 2.62, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C(/C=C1\NCC2c3ccccc3CCN2C1=O)c1ccccc1F
InChIKey: DIFLQZOLQYNEEE-BOPFTXTBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.37, ALogP 2.62, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COc1cccc(C(=O)/C=C2\NCC3c4ccccc4CCN3C2=O)c1
InChIKey: KSQXACRXHIZPML-PDGQHHTCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2-mediated ARE activity in human HepG2-ARE-C8 cells after 12 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 2.49, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=C(O)C1=CC(O)CC1
InChIKey: VKJGQKRRULDFCI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 128.13, ALogP 0.15, HBA 2, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)c2cccc(I)c2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIKey: MLOVPKNIFIVCCO-MKMFJVQNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 750.52, ALogP 0.58, HBA 9, HBD 7, PSA 256.81, QED 0.06
Compound (SMILES): CN1C(=O)CC(SC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C1=O
InChIKey: IKWHALXEHZWPEC-WPZUCAASSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.39, ALogP -1.45, HBA 7, HBD 5, PSA 190.41, QED 0.27
Compound (SMILES): CNCC(=O)N[C@@H](CCCCN1C(=O)CC(SC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C1=O)C(=O)O
InChIKey: ASKNLGFEGCNSJO-AIOZOAKWSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Ki = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 591.6, ALogP -2.12, HBA 10, HBD 8, PSA 268.84, QED 0.06
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2cccc([125I])c2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIKey: RAKWOJFUPGRVAM-BMNCWSJISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Kd = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 807.57, ALogP -0.31, HBA 10, HBD 8, PSA 285.91, QED 0.05
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(O)c([125I])c1)C(=O)O)C(=O)O
InChIKey: GUNPTUQXZIVQBT-IVCDYSKGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Kd = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 480.21, ALogP 0.61, HBA 5, HBD 6, PSA 173.26, QED 0.28
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc([125I])cc1)C(=O)O)C(=O)O
InChIKey: OXUUJYOSVPMNKP-LIUGQYTHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Kd = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 535.34, ALogP 1.62, HBA 5, HBD 6, PSA 165.06, QED 0.15
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2cccc(I)c2)C(=O)O)C1=O)C(=O)O)C(=O)O
InChIKey: RAKWOJFUPGRVAM-CMIFXSJHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 807.57, ALogP -0.31, HBA 10, HBD 8, PSA 285.91, QED 0.05