lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1[C@@H]2CC[C@H]1C=C(c1cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c1)C2
InChIKey: UZJCBPUZLIMFRR-VJGNERBWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity against ghrelin receptor (unknown origin) expressed in CHO cells assessed as inhibition of ghrelin-induced calcium response
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 566.66, ALogP 4.37, HBA 7, HBD 2, PSA 102.02, QED 0.44
Compound (SMILES): CC(C)N1[C@@H]2CC[C@H]1C=C(c1cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c1)C2
InChIKey: KEOZUNFWVFOURD-IARZGTGTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 566.7, ALogP 5.23, HBA 7, HBD 2, PSA 84.95, QED 0.39
Compound (SMILES): CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1
InChIKey: SRQYLNYQAPCPIR-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.57, ALogP 3.65, HBA 7, HBD 0, PSA 44.62, QED 0.82
Compound (SMILES): CC1(C)CN=C(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1
InChIKey: SFDROHXKTATJBI-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in menin interaction with FITC-MBM1 peptide of MLL (4 to 15 residues) by fluorescence polarization assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 415.51, ALogP 3.8, HBA 7, HBD 0, PSA 44.62, QED 0.75
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)=C[C@@H]21
InChIKey: INKUWBOHCFHXTJ-ZACQAIPSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from full length human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@@H](O)C(C)=C[C@@H]21
InChIKey: INKUWBOHCFHXTJ-BRWVUGGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from full length human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@H](O)[C@@H]21
InChIKey: KQQMZTULVOWZJR-ZTNFWEORSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from full length human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@@H](O)[C@@H]21
InChIKey: KQQMZTULVOWZJR-XFQXTVEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from full length human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): C=C1CC[C@@H]2[C@H](c3c(O)cc(CCCCC)cc3OC2(C)C)[C@H]1O
InChIKey: HDNJNVPZXVJOMB-ZTNFWEORSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from full length human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@]3(C)O[C@H]3[C@@H]21
InChIKey: VSQGBNUBIDZRPJ-BWZSVYRMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from full length human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 330.47, ALogP 4.95, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(COC(C)=O)CC[C@H]1C(C)(C)O2
InChIKey: VVGKJYWKBQPUEW-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from full length human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 416.51, ALogP 4.98, HBA 5, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H](O)[C@@H]21
InChIKey: TZGCTXUTNDNTTE-DYZHCLJRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from full length human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 5668 nM (pChEMBL 5.25)
Descriptors: MW 348.48, ALogP 3.9, HBA 4, HBD 3, PSA 69.92, QED 0.72
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5ccccc5O)o4)cc3)[nH]c2cc1C
InChIKey: JLGGLRDQIHQHTR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by addition of p-nitrophenyl-beta-D-glucuronide by spectrophotometric analysis
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 382.42, ALogP 5.27, HBA 5, HBD 2, PSA 87.83, QED 0.44
Compound (SMILES): Cl.NC1=NC2CCC(NC(=O)c3cccc(Cl)c3)CC2CS1
InChIKey: AOYMLWXPLJHCEL-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.85, ALogP 2.67, HBA 4, HBD 2, PSA 67.48, QED 0.88
Compound (SMILES): Cl.NC1=N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1
InChIKey: FNDBRDSJTWSNEB-JCFJSABWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by mcaFRET assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 365.89, ALogP 2.44, HBA 5, HBD 2, PSA 76.71, QED 0.84
Compound (SMILES): Cl.NC1=NC23CCC(NC(=O)c4cccc(Cl)c4)CC2(COC3)CS1
InChIKey: ZTXMSEURTGNDPO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by mcaFRET assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 365.89, ALogP 2.44, HBA 5, HBD 2, PSA 76.71, QED 0.84
Compound (SMILES): NC1=NC2CCC(OC(=O)c3cccc(Cl)c3)CC2CS1.O=C(O)C(F)(F)F
InChIKey: KQPNFZCWBSXERE-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 324.83, ALogP 3.1, HBA 5, HBD 1, PSA 64.68, QED 0.85
Compound (SMILES): Cl.NC1=NC2CCC(NC(=O)c3ccc(F)cn3)CC2CS1
InChIKey: MXLRLLWAUPWXBE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by mcaFRET assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 308.38, ALogP 1.55, HBA 5, HBD 2, PSA 80.37, QED 0.87
Compound (SMILES): Cl.NC1=NC2CCC(NC(=O)c3ccccc3)CC2CS1
InChIKey: IIDCHWRBJOMJAY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by mcaFRET assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 289.4, ALogP 2.02, HBA 4, HBD 2, PSA 67.48, QED 0.87
Compound (SMILES): C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@H]1C(=CC[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2
InChIKey: BCAMKAQICOLQNL-BUSOGWCSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.85, ALogP 7.15, HBA 6, HBD 4, PSA 124.29, QED 0.15
Compound (SMILES): CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC(=O)[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: JQBGFIQMRGZVTJ-IMAUSQTQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.7, ALogP 6.53, HBA 3, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C[C@@]5(O)[C@H](CC[C@@H]43)[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H]5O)[C@@]2(C)C(=O)O)cc1O
InChIKey: NBJOSEVZMRGBSS-WNRWCFFQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 656.86, ALogP 5.95, HBA 8, HBD 5, PSA 153.75, QED 0.25
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIKey: XCPGTDNRNMDRGQ-HYOWRBRKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 544.82, ALogP 7.48, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@H]1C(=CC[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2
InChIKey: ZBQYGDWMJWSCCD-JIJPZTSSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 636.87, ALogP 7.07, HBA 6, HBD 4, PSA 124.29, QED 0.19
Compound (SMILES): CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: FMUNNDDBCLRMSL-AFFCZCIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](O)[C@]3(C)C(=O)O)[C@H]1CC[C@H]1C(=CC(=O)[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2
InChIKey: BATRMLNFDUPFQV-MTFRJUANSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.69, ALogP 4.36, HBA 5, HBD 4, PSA 115.06, QED 0.45
Compound (SMILES): CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: FMUNNDDBCLRMSL-BMWRSPAGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)c4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3C[C@H](O)[C@@]1(O)C2
InChIKey: DLEILUPSFMLCEI-OCSRNINYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 642.83, ALogP 4.91, HBA 8, HBD 6, PSA 164.75, QED 0.25
Compound (SMILES): CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C[C@@]3(O)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: BLPHPSBSZGKMLY-WCHXXFKISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.74, ALogP 6.33, HBA 3, HBD 3, PSA 60.69, QED 0.4
Compound (SMILES): CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@@H](O)[C@]5(C)C(=O)O)CC3=CC(=O)[C@@H]12
InChIKey: PZUQEBIOBVCCSP-LPBYFKGCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.69, ALogP 5.38, HBA 4, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): CCCC[C@@H](O)/C=C/C=C/C(=O)O
InChIKey: LQLIXKNTFAWRFM-CXJQTXMHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.24, ALogP 1.73, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): Nc1cnc(-c2ccc(C3CCC3)c(Oc3ncccn3)c2F)cn1
InChIKey: GKYUMEDTWYFCGN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in LTB4 level preincubated for 15 mins followed by calcium ionophore A23187 addition and measured after 30 min
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 337.36, ALogP 3.71, HBA 6, HBD 1, PSA 86.81, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC)cc1
InChIKey: VTKPZXDYXAYXHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP 2.25, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCC(C)C2)cc1
InChIKey: MKMKPZPVJJLJPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.55, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCC(C)CC2)cc1
InChIKey: SIRACZNCQOOKOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.55, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1
InChIKey: GWLQPSFEBBJMAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.57, ALogP 1.95, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCCCC2)cc1
InChIKey: HCXBZZHMVMFRNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.57, ALogP 2.71, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCN(CC)CC)cc1
InChIKey: BGEZLRMKKOUMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.56, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: VFRZRVNHBUIVIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 3.43, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C)cc1
InChIKey: PYWDXTQXHIKFEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 4.06, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1
InChIKey: SBNZSOLFRZIOSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cl)cc1
InChIKey: NCXBTKVAQJHCOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PSBVIRVMPCKUID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): C#CCOC(=O)CC[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(=C)C
InChIKey: RQJAWECBKJYBHT-CJXNGRAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 494.76, ALogP 7.59, HBA 3, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): C#CCOC(=O)C[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(C)C(=O)OCC#C
InChIKey: SVTAQJQKWYDDOE-RGXIVKNXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: Ki = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 564.81, ALogP 6.83, HBA 5, HBD 0, PSA 61.83, QED 0.26
Compound (SMILES): CCCC[Si]1(CCCC)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: DGSPZRYLCXIOOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 460.53
Compound (SMILES): C[Si]1(C)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: CVUBXWXNPCMXIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 376.37
Compound (SMILES): CCCC[Si]1(C)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: ZCGWLRACIGAJIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 418.45
Compound (SMILES): O=C(O)c1ccc(-c2cc(C(=O)O)ccn2)nc1
InChIKey: HYDLFVISOOYNGJ-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13674
Assay: Inhibition of human human recombinant CP4H1 expressed in Escherichia coli Origami B(DE3) pre-incubated for 2 mins followed by alpha-ketoglutarate addition using dansylGlyProProGlyOEt substrate in Tris-HCl buffer at pH 7.8 at 30 degC by HPLC based Cheng-Prussoff equation method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 244.21, ALogP 1.54, HBA 4, HBD 2, PSA 100.38, QED 0.85
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LZIKVOPNIDEBQJ-OQLLNIDSSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase 13 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 380.22, ALogP -0.07, HBA 6, HBD 4, PSA 142.08, QED 0.31
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: BJCNATUOCUEACR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Antagonist activity at rat EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccccn1)C2
InChIKey: UYZGHZBYAARSCZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccncc1)C2
InChIKey: NVGURAVNDMDULE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cncnc1)C2
InChIKey: SRDXYULKCYBMDO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.51, ALogP 4.76, HBA 6, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1OC)C2
InChIKey: MBSBUVVEHDMAAL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.55, ALogP 5.38, HBA 6, HBD 0, PSA 43.82, QED 0.42
Compound (SMILES): COc1ccc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3OC)C2)cn1
InChIKey: KLVVZVZZLSXXGK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.55, ALogP 5.38, HBA 6, HBD 0, PSA 43.82, QED 0.42
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(=O)[nH]c1)C2
InChIKey: WQJULPTVLDKHSA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.52, ALogP 4.66, HBA 5, HBD 1, PSA 54.56, QED 0.52
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccccc1)C2
InChIKey: XYQBCUUUCJQFJN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.53, ALogP 5.97, HBA 4, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(Cl)cc1)C2
InChIKey: PBXMQRKSHFFVLO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 435.98, ALogP 6.62, HBA 4, HBD 0, PSA 21.7, QED 0.36
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(C)cc1)C2
InChIKey: HFEHWYKTDLFPIN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 415.56, ALogP 6.28, HBA 4, HBD 0, PSA 21.7, QED 0.39
Compound (SMILES): COc1ccc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3OC)C2)cc1
InChIKey: APJHQPWHZVSVJO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 431.56, ALogP 5.98, HBA 5, HBD 0, PSA 30.93, QED 0.39
Compound (SMILES): COC(=O)c1ccc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3OC)C2)cc1
InChIKey: ZDGQNGQVIWRYRA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.57, ALogP 5.76, HBA 6, HBD 0, PSA 48, QED 0.36
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(C#N)cc1)C2
InChIKey: LKTPOROUTWFBMT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.54, ALogP 5.84, HBA 5, HBD 0, PSA 45.49, QED 0.41
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccc(C#N)c1)C2
InChIKey: FINCORCEGSQCIM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.54, ALogP 5.84, HBA 5, HBD 0, PSA 45.49, QED 0.41
Compound (SMILES): COc1cc(-c2ccsc2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: UIWKWDOKMPFHQO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.46, ALogP 4.21, HBA 5, HBD 0, PSA 34.59, QED 0.7
Compound (SMILES): COc1cc(-c2cc3ccccc3s2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: BMAXSDWPOYNUMS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): COc1cc(-c2ccccc2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: KSCAAFZAHCJSST-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.43, ALogP 4.15, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): COc1cc(-c2cccc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: VWCUSINIWCVGHM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.49, ALogP 5.31, HBA 4, HBD 0, PSA 34.59, QED 0.47
Compound (SMILES): COc1cc(-c2ccccc2C)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: FEPFEAVHCFDEQT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.46, ALogP 4.46, HBA 4, HBD 0, PSA 34.59, QED 0.69
Compound (SMILES): COc1cc(-c2cccc(C)c2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: RYBHPMYBWNBYOL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.46, ALogP 4.46, HBA 4, HBD 0, PSA 34.59, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(C)cc2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: ZGJXUSUZHASACU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.46, ALogP 4.46, HBA 4, HBD 0, PSA 34.59, QED 0.69
Compound (SMILES): COc1cc(-c2ccccc2Cl)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: IZPNGOXNNIPXPB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.88, ALogP 4.81, HBA 4, HBD 0, PSA 34.59, QED 0.65
Compound (SMILES): COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: BMLFWVCUWBTTCC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.88, ALogP 4.81, HBA 4, HBD 0, PSA 34.59, QED 0.65
Compound (SMILES): COc1cc(-c2ccc(Cl)cc2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: WFBOFDVVENSPKW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.88, ALogP 4.81, HBA 4, HBD 0, PSA 34.59, QED 0.65
Compound (SMILES): COc1cc(-c2nsc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: QKTRVVYVLRGLMM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.51, ALogP 4.76, HBA 6, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): COc1cc(-n2cnc3ccccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: FHXJPZYXEDCCCA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 386.45, ALogP 3.82, HBA 6, HBD 0, PSA 52.41, QED 0.53
Compound (SMILES): COc1cc(-n2ccc3ccccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: DMZSBWTVXNLHFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.47, ALogP 4.43, HBA 5, HBD 0, PSA 39.52, QED 0.52
Compound (SMILES): COc1cc(-c2c[nH]c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: WGTCWVZDNCKLGM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 385.47, ALogP 4.63, HBA 4, HBD 1, PSA 50.38, QED 0.56
Compound (SMILES): COc1cc(-c2cn(C)c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: HOIDNPRBXLWHHP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.49, ALogP 4.64, HBA 5, HBD 0, PSA 39.52, QED 0.5
Compound (SMILES): COc1cc(-n2cc(Cl)c3ccccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: MYUCPOTYMVKEJT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.91, ALogP 5.08, HBA 5, HBD 0, PSA 39.52, QED 0.46
Compound (SMILES): COc1cc(-n2ccc3c(Cl)cccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: UADYSTWHRYWLOV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.91, ALogP 5.08, HBA 5, HBD 0, PSA 39.52, QED 0.46
Compound (SMILES): COc1cc(-n2ccc3cc(Cl)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: WESWWOOIRSVBJZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.91, ALogP 5.08, HBA 5, HBD 0, PSA 39.52, QED 0.46
Compound (SMILES): COc1cc(-n2ccc3ccc(Cl)cc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: NHOHMOKFHBLNQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.91, ALogP 5.08, HBA 5, HBD 0, PSA 39.52, QED 0.46
Compound (SMILES): COc1cc(-n2ccc3cccc(Cl)c32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: SYTCTLNEASOHAV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 419.91, ALogP 5.08, HBA 5, HBD 0, PSA 39.52, QED 0.46
Compound (SMILES): COc1cc(-n2ccc3cc(C#N)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: PVJVUOHOMWMCST-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.48, ALogP 4.3, HBA 6, HBD 0, PSA 63.31, QED 0.5
Compound (SMILES): COc1cc(-n2ccc3cc(F)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: LWOIITKSUXALHD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.46, ALogP 4.57, HBA 5, HBD 0, PSA 39.52, QED 0.5
Compound (SMILES): COc1cc(N2CCc3cc(Cl)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: SHGZCMNVWJYUFS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.93, ALogP 4.83, HBA 5, HBD 0, PSA 37.83, QED 0.6
Compound (SMILES): c1cncc(CN2CCOc3ccc(-c4csc5ccccc45)cc3C2)c1
InChIKey: FLAFRIARUFOOPM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.49, ALogP 5.36, HBA 4, HBD 0, PSA 25.36, QED 0.48
Compound (SMILES): Oc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: FPNYIMPZDBEZTP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.49, ALogP 5.06, HBA 5, HBD 1, PSA 45.59, QED 0.53
Compound (SMILES): CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: PLXLGRGGCOTCPA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.55, ALogP 5.76, HBA 5, HBD 0, PSA 34.59, QED 0.41
Compound (SMILES): CC(C)Oc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: HQJHTRNXNSGGOK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.57, ALogP 6.15, HBA 5, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): Cc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: RMSRTQHYPSOZOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.52, ALogP 5.67, HBA 4, HBD 0, PSA 25.36, QED 0.45
Compound (SMILES): Clc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: ATEFYIZFSCUCFR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 406.94, ALogP 6.01, HBA 4, HBD 0, PSA 25.36, QED 0.42
Compound (SMILES): c1cncc(CN2CCCc3ccc(-c4csc5ccccc45)cc3C2)c1
InChIKey: OUIYQRYTMPYCJH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.52, ALogP 5.91, HBA 3, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): c1cncc(CN2CCNc3ccc(-c4csc5ccccc45)cc3C2)c1
InChIKey: PURMYQYVAANUIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 371.51, ALogP 5.39, HBA 4, HBD 1, PSA 28.16, QED 0.52
Compound (SMILES): CN1CCN(Cc2cccnc2)Cc2cc(-c3csc4ccccc34)ccc21
InChIKey: CZFYGARVESPNQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.54, ALogP 5.42, HBA 4, HBD 0, PSA 19.37, QED 0.47
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCC(=O)N(Cc1cccnc1)C2
InChIKey: SRFWGVMPDICHSF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 416.5, ALogP 4.89, HBA 5, HBD 0, PSA 51.66, QED 0.48
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2=O
InChIKey: STCNCIGJHHIFOF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.5, ALogP 5.01, HBA 5, HBD 0, PSA 51.66, QED 0.47
Compound (SMILES): O=c1cc(CN2CCOc3c(Cl)cc(-c4csc5ccccc45)cc3C2)cc[nH]1
InChIKey: HMLTYNGKIGEFDZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]-PGE2 from human EP4 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 422.94, ALogP 5.3, HBA 4, HBD 1, PSA 45.33, QED 0.49
Compound (SMILES): O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1
InChIKey: JCMBXRJQNVPHIQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of human TP receptor assessed as LTD4-mediated intracellular calcium mobilization by call-based aequorin luminescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 423.88, ALogP 4.51, HBA 4, HBD 1, PSA 50.26, QED 0.53
Compound (SMILES): C[C@@H]1COc2c(Cl)cc(-c3csc4ccccc34)cc2CN1Cc1cc[nH]c(=O)c1
InChIKey: VLZBTJURPLDHNG-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.96, ALogP 5.69, HBA 4, HBD 1, PSA 45.33, QED 0.45
Compound (SMILES): C[C@@H]1COc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2CN1Cc1cc[nH]c(=O)c1
InChIKey: QWLAGTVXPWWBIB-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.9, ALogP 4.89, HBA 4, HBD 1, PSA 50.26, QED 0.5
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CCC2CCOCC2)CC(=O)N3)cn1
InChIKey: UVDSVTKKZYTBOB-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.48, ALogP 2.34, HBA 7, HBD 2, PSA 100.47, QED 0.8
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CCC2CCOCC2)C(=O)CN3)cn1
InChIKey: SSVPJPIEWYQHJS-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.48, ALogP 2.34, HBA 7, HBD 2, PSA 100.47, QED 0.8
Compound (SMILES): O=C1CNc2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2N1CCC1CCOCC1
InChIKey: MRVNZUNWYGONNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.46, ALogP 2.5, HBA 7, HBD 2, PSA 108.92, QED 0.67
Compound (SMILES): Cc1cc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)CC(=O)N2
InChIKey: MQKOPINQZVDCFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.49, ALogP 2.81, HBA 7, HBD 2, PSA 108.92, QED 0.65
Compound (SMILES): Cc1cc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)C(=O)CN2
InChIKey: WVSLRWFLPGLENR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.49, ALogP 2.81, HBA 7, HBD 2, PSA 108.92, QED 0.65
Compound (SMILES): O=C1CN(CCC2CCOCC2)c2nc(-c3ccc(-c4nc[nH]n4)nc3)cnc2N1
InChIKey: RBCVZOQQBMCWAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.45, ALogP 1.9, HBA 8, HBD 2, PSA 121.81, QED 0.66
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)CC(=O)N2
InChIKey: RBLRRVZXUXIHNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.48, ALogP 2.21, HBA 8, HBD 2, PSA 121.81, QED 0.64