lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)NO
InChIKey: JWKUHJXRZYNWLF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 334.33, ALogP 2.64, HBA 7, HBD 2, PSA 131.39, QED 0.31
Compound (SMILES): O=C(CCCCCCc1nc(-c2cccs2)no1)NO
InChIKey: CRHXGOZVNBEOPF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 295.36, ALogP 2.8, HBA 6, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): O=C(CCCCCCc1nc(-c2cccnc2)no1)NO
InChIKey: ZASVWTCYZRUBTG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 290.32, ALogP 2.13, HBA 6, HBD 2, PSA 101.14, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccccc2)no1
InChIKey: YIKGMJNNHMFVDX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.45, HBA 5, HBD 2, PSA 94.04, QED 0.43
Compound (SMILES): Cc1ccc(-c2noc(CCCCCCC(=O)Nc3ccccc3N)n2)cc1
InChIKey: QOKAHFFPOVFSKD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 378.48, ALogP 4.76, HBA 5, HBD 2, PSA 94.04, QED 0.41
Compound (SMILES): COc1ccc(-c2noc(CCCCCCC(=O)Nc3ccccc3N)n2)cc1
InChIKey: MBYDBOTUIXEYNK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 4.46, HBA 6, HBD 2, PSA 103.27, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: LSEUDKGCAODKJT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.45, ALogP 5.47, HBA 5, HBD 2, PSA 94.04, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccc(F)cc2)no1
InChIKey: HEXWCSFYISOOQD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.44, ALogP 4.59, HBA 5, HBD 2, PSA 94.04, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: QKSUTOWWQPDMED-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.89, ALogP 5.1, HBA 5, HBD 2, PSA 94.04, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccccc2Cl)no1
InChIKey: FQRQEWGLSFNJHM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.89, ALogP 5.1, HBA 5, HBD 2, PSA 94.04, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIKey: LFIVTMAYYREDAU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 4.36, HBA 7, HBD 2, PSA 137.18, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIKey: ZMIVXSPLTZNUFE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 4.36, HBA 7, HBD 2, PSA 137.18, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2cccs2)no1
InChIKey: JRPMXODVZZRHCI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 4.51, HBA 6, HBD 2, PSA 94.04, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2cccnc2)no1
InChIKey: HHWCETFNUZKCER-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 3.85, HBA 6, HBD 2, PSA 106.93, QED 0.44
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccccc2)no1)C(F)(F)F
InChIKey: RXPBVZUTMFSAEV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 326.32, ALogP 4.36, HBA 4, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): Cc1ccc(-c2noc(CCCCCCC(=O)C(F)(F)F)n2)cc1
InChIKey: MFAQYRQLOFFENO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 340.35, ALogP 4.67, HBA 4, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(CCCCCCC(=O)C(F)(F)F)n2)cc1
InChIKey: XUNMUTLLECBBTD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 356.34, ALogP 4.37, HBA 5, HBD 0, PSA 65.22, QED 0.62
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(C(F)(F)F)cc2)no1)C(F)(F)F
InChIKey: URYOTAYYLIYDDP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 394.31, ALogP 5.38, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(F)cc2)no1)C(F)(F)F
InChIKey: AWNDMRWNHZGCTG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 344.31, ALogP 4.5, HBA 4, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(Cl)cc2)no1)C(F)(F)F
InChIKey: UICKUIMSUIYJBI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.76, ALogP 5.01, HBA 4, HBD 0, PSA 55.99, QED 0.62
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccccc2Cl)no1)C(F)(F)F
InChIKey: KNVWEOVHLXUVPP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 360.76, ALogP 5.01, HBA 4, HBD 0, PSA 55.99, QED 0.62
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(F)(F)F
InChIKey: DCXZBJAXRVMRDI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 371.32, ALogP 4.27, HBA 6, HBD 0, PSA 99.13, QED 0.37
Compound (SMILES): O=C(CCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(F)(F)F
InChIKey: BOKSHKSNYIKJED-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 371.32, ALogP 4.27, HBA 6, HBD 0, PSA 99.13, QED 0.37
Compound (SMILES): O=C(CCCCCCc1nc(-c2cccs2)no1)C(F)(F)F
InChIKey: OQDQSWQELXRROW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 332.35, ALogP 4.42, HBA 5, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
InChIKey: XVOCEQLNJQGCQG-UNAVROQCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inverse agonist activity at rat ghrelin receptor expressed in HEK293 cells by NFAT-RE-luciferase reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1516.86
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: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 566.66, ALogP 4.37, HBA 7, HBD 2, PSA 102.02, QED 0.44
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) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.57, ALogP 3.65, HBA 7, HBD 0, PSA 44.62, QED 0.82
Compound (SMILES): Cl.NC1=NC2CCC(NC(=O)c3cccc(Cl)c3)CC2CS1
InChIKey: AOYMLWXPLJHCEL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by mcaFRET assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 323.85, ALogP 2.67, HBA 4, HBD 2, PSA 67.48, QED 0.88
Compound (SMILES): NC1=NC2CCC(OC(=O)c3cccc(Cl)c3)CC2CS1.O=C(O)C(F)(F)F
InChIKey: KQPNFZCWBSXERE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by mcaFRET assay
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 324.83, ALogP 3.1, HBA 5, HBD 1, PSA 64.68, QED 0.85
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
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: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Binding Assay: The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBac1 (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. Data are expressed as a HTRF ratio.For human FLAP binding assays, data are analyzed with 3DX Explorer software. A ratio is calculated with the relative light units at 520 nm over the relative light units at 495 nm. For analysis, data from multiple runs are averaged and each compound may be tested in 2 to 20 runs. Each run comprises two plates and each plate includes duplicates. Data from each plate is averaged and data are imported into 3DX. The data from multiple runs are aggregated as the average of duplicates of the calculated ratios in order to calculate Ki and IC50 values. The letters ND and/or the absence of data in any of the boxes in Table 5 and Table 6 indicates that Ki or IC50 values were not determined.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2024 nM (pChEMBL 5.690000057220459)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 1256 nM (pChEMBL 5.900000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2037 nM (pChEMBL 5.690000057220459)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
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-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 460.53
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-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 418.45
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LZIKVOPNIDEBQJ-OQLLNIDSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
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), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Clc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: ATEFYIZFSCUCFR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]-PGE2 from human EP1 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.94, ALogP 6.01, HBA 4, HBD 0, PSA 25.36, QED 0.42
Compound (SMILES): O=c1cc(CN2CCOc3c(Cl)cc(-c4csc5ccccc45)cc3C2)cc[nH]1
InChIKey: HMLTYNGKIGEFDZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]-PGE2 from human EP1 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of human IP receptor assessed as LTD4-mediated intracellular calcium mobilization by cell-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 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 = 30000 nM (pChEMBL 4.519999980926514)
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 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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.9, ALogP 4.89, HBA 4, HBD 1, PSA 50.26, QED 0.5
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)CC(=O)N2
InChIKey: RBLRRVZXUXIHNG-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 420.48, ALogP 2.21, HBA 8, HBD 2, PSA 121.81, QED 0.64
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)C(=O)CN2
InChIKey: VLSSMLSPCKXABU-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 420.48, ALogP 2.21, HBA 8, HBD 2, PSA 121.81, QED 0.64
Compound (SMILES): COCCN1C(=O)CNc2ncc(-c3ccc(C(C)(C)O)nc3)nc21
InChIKey: XSQAJVDTZWOBMX-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.39, ALogP 1.17, HBA 7, HBD 2, PSA 100.47, QED 0.84
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)C(=O)CN3)cn1
InChIKey: HDJQPSZZAWLLJX-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 383.45, ALogP 1.95, HBA 7, HBD 2, PSA 100.47, QED 0.83
Compound (SMILES): CO[C@H]1CC[C@H](CN2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: NPBANVRWVVVQJV-KOMQPUFPSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@@H](N2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: ZGLONRFJOSBXER-GASCZTMLSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](N2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: ZGLONRFJOSBXER-SHTZXODSSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: UFKLYTOEMRFKAD-SHTZXODSSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12
InChIKey: ULTNQKUXFQRXIO-DAYZJRKYSA-O
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human recombinant CD45 using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 610.62, ALogP 6.29, HBA 6, HBD 2, PSA 102.7, QED 0.18
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: IWNLDQPKTBRWAF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 431.95, ALogP 4.32, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)N1C[C@@H]2CN(c3nc4ccc(Cl)cc4s3)C[C@@H]2C1
InChIKey: KQRJYENNYTUWHU-OKILXGFUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 443.96, ALogP 4.18, HBA 6, HBD 0, PSA 54.9, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccs4)C[C@H]3C2)n1
InChIKey: LZTSTMNHWRCGAK-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 404.54, ALogP 4.03, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: LCDKKZMNYHMDCH-CALCHBBNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Binding affinity to rat OX2 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.46, ALogP 1.88, HBA 7, HBD 0, PSA 80.04, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)n1
InChIKey: RQCIXSIWGGVIAE-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Binding affinity to rat OX2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1
InChIKey: ILQWQOBQPYXUMR-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Binding affinity to rat OX2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: OANNWSODDZUOAK-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn[nH]4)C[C@H]3C2)n1
InChIKey: NYDBXNHNMPHNGA-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Binding affinity to rat OX2 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.46, ALogP 2.09, HBA 6, HBD 1, PSA 90.9, QED 0.74
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1
InChIKey: FQZSBTFKYQODDS-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.49, ALogP 2.19, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(C)cccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: LZBCUAJVFRLZRO-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Binding affinity to rat OX2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.49, ALogP 2.19, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1
InChIKey: JEGXPQYWMVONEI-CALCHBBNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Binding affinity to rat OX2 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.49, ALogP 1.89, HBA 8, HBD 0, PSA 89.27, QED 0.64
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(Cl)ccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: GEMAIVSIEYUQIM-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 423.91, ALogP 2.54, HBA 7, HBD 0, PSA 80.04, QED 0.64
Compound (SMILES): Cn1cc(-c2cccc3c(N)c(C(N)=O)nnc23)cn1
InChIKey: HSXDRRLHDNVHTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK autophosphorylation in human Raji cells after 30 mins by Phos-Y223 Btk HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.28, ALogP 0.71, HBA 6, HBD 2, PSA 112.71, QED 0.71
Compound (SMILES): Cc1ccncc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: YHEHDRMGAHEUOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK autophosphorylation in human Raji cells after 30 mins by Phos-Y223 Btk HTRF assay
Measurement: EC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 279.3, ALogP 1.68, HBA 5, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1nnc2c(-c3ccc4cn[nH]c4c3)cccc2c1N
InChIKey: OPQNPPRJLLADTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK autophosphorylation in human Raji cells after 30 mins by Phos-Y223 Btk HTRF assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 304.31, ALogP 1.85, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human recombinant LIMK1 by LanthaScreen Binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
InChIKey: USEFICSVVKKZGA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Mus musculus
UniProt: P97477
Assay: Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 458.88, ALogP 5.73, HBA 5, HBD 2, PSA 87.47, QED 0.41
Compound (SMILES): COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)O)cc3)nc2-c2ccc(Cl)cc21
InChIKey: UQXPONWWSBAXMI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.91, ALogP 5.74, HBA 6, HBD 2, PSA 96.7, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIKey: LEFKJZFEUFCKPD-LBPRGKRZSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by Lineweaver-Burk plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 315.42, ALogP 1.78, HBA 5, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: ZZZGNHFUKUBLNW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.57, ALogP 2.61, HBA 8, HBD 1, PSA 114.49, QED 0.47
Compound (SMILES): Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIKey: ZVASOJHKRGCZAF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-COOH as substrate assessed as substrate phosphorylation after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 480.55, ALogP 2.01, HBA 9, HBD 1, PSA 127.38, QED 0.46
Compound (SMILES): Cc1ccc(-n2nc(N3CCN(C)CC3)cc2NC(=O)c2cnn3cccnc23)nc1
InChIKey: CBGMVWLOYGVWSO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 417.48, ALogP 1.62, HBA 9, HBD 1, PSA 96.48, QED 0.54
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
InChIKey: BURHGPHDEVGCEZ-KJGLQBJMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.91, ALogP 6.82, HBA 2, HBD 2, PSA 65.98, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2
InChIKey: XVSKYVJHKGLQMZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: In vitro inhibition of full length human DGAT1 transfected in Sf-21 cells using [1-14C]oleoyl-CoA assessed as incorporation of radioactivity into lipid by TLC assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.53, ALogP 4.33, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NZCUONOJSJVNOY-KTLUODIZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 485.62, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CSCPMNWYKRKRHS-XOSCKEEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 499.65, ALogP 4.82, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FZDIMXLFHUBMEZ-KTLUODIZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 503.61, ALogP 4.66, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KRIYYCXLEZZCFO-KTLUODIZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.64, ALogP 4.74, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IREVCLFNTSPJTR-XOSCKEEYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.67, ALogP 5.05, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ZTGGBCGJFNFNKQ-KTLUODIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 505.63, ALogP 4.88, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccc(Cl)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CVVXTANPPIMNTP-KTLUODIZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 522.09, ALogP 5.39, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccc(F)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: XQTCPDAMWIGNQG-KTLUODIZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 505.63, ALogP 4.88, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccoc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NNCXIZTWNQJHHE-KTNFDRHGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 477.6, ALogP 4.33, HBA 6, HBD 2, PSA 75.3, QED 0.67