lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCNCc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: GWTVSEKWJKUHKU-UYRXBGFRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.56, ALogP 3.77, HBA 6, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCNc3nc(Cl)nc(Cl)n3)C2=O)cc1
InChIKey: LUHOQEHJCOMYJI-XFXZXTDPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.38, ALogP 3.89, HBA 8, HBD 1, PSA 80.24, QED 0.5
Compound (SMILES): CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RYHSSLFLWNVLEE-IWSPIJDZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): CCCCCCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: QAGIKQNJARYAFD-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 245.36, ALogP 0.75, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): CC(C)=CCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IKIFNFUKNFLXAP-GMTAPVOTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 215.29, ALogP -0.26, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): COCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RYGRBZTWZWMEJY-IWSPIJDZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 205.25, ALogP -1.58, HBA 5, HBD 3, PSA 73.16, QED 0.52
Compound (SMILES): Cc1ccccc1CN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZAWXSYUXHQWEET-MGPQQGTHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 251.33, ALogP 0.28, HBA 4, HBD 3, PSA 63.93, QED 0.72
Compound (SMILES): Cc1cccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIKey: DEXCMPQLWZPZKK-MGPQQGTHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 251.33, ALogP 0.28, HBA 4, HBD 3, PSA 63.93, QED 0.72
Compound (SMILES): Nc1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: NFHWNRYACGOHPT-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 252.31, ALogP -0.44, HBA 5, HBD 4, PSA 89.95, QED 0.55
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CCc1ccccc1
InChIKey: QLWIXCJYZNKSAT-MGPQQGTHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.33, ALogP 0.02, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCOCC1
InChIKey: MLPIXZXRFTUVIQ-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 245.32, ALogP -0.8, HBA 5, HBD 3, PSA 73.16, QED 0.61
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCNCC1
InChIKey: YODJAHWTYVNDKE-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 244.33, ALogP -1.23, HBA 5, HBD 4, PSA 75.96, QED 0.5
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1ccncc1
InChIKey: KMSQTUBWNNZBRF-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 238.29, ALogP -0.63, HBA 5, HBD 3, PSA 76.82, QED 0.65
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCCC1
InChIKey: YMJQGMYJUACLOH-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 229.32, ALogP -0.04, HBA 4, HBD 3, PSA 63.93, QED 0.64
Compound (SMILES): CC(C)CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: PEXRHGIILBQHBC-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 231.34, ALogP 0.21, HBA 4, HBD 3, PSA 63.93, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: HRFMLUWKWPJUPD-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 282.3, ALogP -0.12, HBA 6, HBD 3, PSA 107.07, QED 0.52
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VIOJTUUTJMPSRP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 436.56, ALogP 5.19, HBA 4, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C1N(Cc2cccc3c2OCCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: IPMCDCHOUVXMRQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 444.54, ALogP 3.81, HBA 6, HBD 0, PSA 67.79, QED 0.61
Compound (SMILES): O=C1N(Cc2cccc(-c3cccnc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CWYFTFBSOGXBMH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 463.59, ALogP 5.1, HBA 5, HBD 0, PSA 62.22, QED 0.42
Compound (SMILES): O=C1N(Cc2ccc3c(c2)OCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: ONVQIMRWQOAOKB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 430.51, ALogP 3.77, HBA 6, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): O=C1N(Cc2cccc3c2OCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: KJCKVHGVQQWMCK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.51, ALogP 3.77, HBA 6, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): O=C1N(Cc2ccccc2)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: JGQMNLQDUUXCLD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.49, ALogP 3.97, HBA 3, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: QVQBRELNCAXZCF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 2455 nM (pChEMBL 5.610000133514404)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): Cc1cc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc2[nH]1
InChIKey: SKLKXAKXZQKETK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.56, ALogP 4.83, HBA 4, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1N(Cc2cccc(C(F)(F)F)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: PCRQKFMWHPQKKH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 454.5, ALogP 5.06, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: JVQBNXYNNZDXQF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 400.53, ALogP 4.35, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): O=C1N(Cc2cccc3cccnc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: JSRKOBGHJZTKOT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 437.55, ALogP 4.59, HBA 5, HBD 0, PSA 62.22, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-c3ccccc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DHBHYLLJTLRILL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 462.6, ALogP 5.71, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): O=C1N(Cc2ccccc2C(F)(F)F)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: LAZFQQSOMFUUKF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.5, ALogP 5.06, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): O=C1N(Cc2cccc(Cl)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CPQDJVJPRAAAAO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.94, ALogP 4.69, HBA 4, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: WUXPKZJKAXKBRE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 467.57, ALogP 5, HBA 6, HBD 0, PSA 75.36, QED 0.42
Compound (SMILES): Cn1ccc2c(CN3C(=O)CCCC34CCN(c3cnc5ccccc5n3)CC4)cccc21
InChIKey: ITYCFGYDQTYTHU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 439.56, ALogP 4.67, HBA 5, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-n3ccnn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: XVGFXAQGBMEMLN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3c1)CC2
InChIKey: FAHIANPLXOTJJI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): O=C1N(Cc2ccccc2-n2nccn2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: UQDZEOCEKHULPR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-c3ccccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: SZSBNPBHAYWCJQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 463.59, ALogP 5.1, HBA 5, HBD 0, PSA 62.22, QED 0.42
Compound (SMILES): O=C1N(Cc2c[nH]c3ncccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: PLYROBNEDAWALN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 426.52, ALogP 3.92, HBA 5, HBD 1, PSA 78.01, QED 0.54
Compound (SMILES): O=C1N(Cc2cccc(-n3cccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: MFNJDWIRSNXGEX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 452.56, ALogP 4.22, HBA 6, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): O=C1N(Cc2cccc(-c3ncccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CWVRYJFYEUMVAB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.57, ALogP 4.5, HBA 6, HBD 0, PSA 75.11, QED 0.44
Compound (SMILES): O=C1N(Cc2ccnc(-n3cccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: JTBPCXHLACNRFP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-c3cnccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: MANWMDXZWSBIHD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 464.57, ALogP 4.5, HBA 6, HBD 0, PSA 75.11, QED 0.44
Compound (SMILES): Cc1nc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c(-c2cccc(F)c2)s1
InChIKey: DPSCLWDDYMNDKJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 501.63, ALogP 5.61, HBA 6, HBD 0, PSA 62.22, QED 0.36
Compound (SMILES): O=C1N(Cc2cccc3nonc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: PJWQHKSCRITWEY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 428.5, ALogP 3.58, HBA 7, HBD 0, PSA 88.25, QED 0.49
Compound (SMILES): O=C1N(Cc2cccc3c2OCCO3)CCCC12CCN(c1nccc3occc13)CC2
InChIKey: ONMLEQWOUFEECV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 433.51, ALogP 4.01, HBA 6, HBD 0, PSA 68.04, QED 0.62
Compound (SMILES): O=C1N(Cc2cccc(-n3cccn3)n2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: GDBCAXYOLOFJIR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C1N(Cc2ncoc2-c2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: QVFUJAFYBZRTBG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.55, ALogP 4.69, HBA 6, HBD 0, PSA 75.36, QED 0.45
Compound (SMILES): Cc1nc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)no1
InChIKey: WZSOKZAEGPUOGO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 468.56, ALogP 4.4, HBA 7, HBD 0, PSA 88.25, QED 0.44
Compound (SMILES): Cc1noc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)n1
InChIKey: YDZDZQBHJHYWCU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 468.56, ALogP 4.4, HBA 7, HBD 0, PSA 88.25, QED 0.44
Compound (SMILES): COc1cccc(-n2cncc2CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: PDSZTVUWMRKGKW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 559 nM (pChEMBL 6.25)
Descriptors: MW 482.59, ALogP 4.23, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): O=C1N(Cc2cccc3nsnc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: QVYPQEYTLBZOID-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.56, ALogP 4.04, HBA 7, HBD 0, PSA 75.11, QED 0.47
Compound (SMILES): Cc1ccc(N)c(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: MKFWJTCXKSYQBK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 4993 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.54, ALogP 3.93, HBA 5, HBD 1, PSA 75.35, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)cc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIKey: BETCEEBWLSLULS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.58, ALogP 3.93, HBA 7, HBD 0, PSA 80.04, QED 0.45
Compound (SMILES): N=C(CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O)c1ccccc1N
InChIKey: ZLOPZXCPZADDAN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.54, ALogP 3.49, HBA 6, HBD 2, PSA 99.2, QED 0.49
Compound (SMILES): Cn1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c2ccccc21
InChIKey: NEMITPZPAUHBCI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 439.56, ALogP 4.53, HBA 5, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): O=C1CCCC2(CCN(c3nc4cc(Cl)ccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: FSQNPAXUADPDOQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.95, ALogP 5.51, HBA 4, HBD 1, PSA 65.37, QED 0.45
Compound (SMILES): Cc1ccc2oc(N3CCC4(CCCC(=O)N4Cc4cccc5[nH]ccc45)CC3)nc2c1
InChIKey: KCMMYXVXOINAMH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.54, ALogP 5.17, HBA 4, HBD 1, PSA 65.37, QED 0.49
Compound (SMILES): Cn1cc(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c2cccnc21
InChIKey: QDAZWKJDVZIOTR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 440.55, ALogP 4.07, HBA 6, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): Cc1cnc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)o1
InChIKey: MKKQACCARCNABB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 467.57, ALogP 5, HBA 6, HBD 0, PSA 75.36, QED 0.42
Compound (SMILES): O=C1N(Cc2ccccc2-c2ncco2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DLWQIGJVBFVIJX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 453.55, ALogP 4.69, HBA 6, HBD 0, PSA 75.36, QED 0.45
Compound (SMILES): O=C1N(Cc2ccccc2-c2ccco2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CXETUYDQSRGNBG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 452.56, ALogP 5.3, HBA 5, HBD 0, PSA 62.47, QED 0.42
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: LQTAWFWESCZMLO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.53, ALogP 4.45, HBA 3, HBD 2, PSA 68.02, QED 0.52
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc3occc13)CC2
InChIKey: XLIKROKXPPGMKW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 414.51, ALogP 4.72, HBA 4, HBD 1, PSA 65.37, QED 0.53
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ccc3ccccc3n1)CC2
InChIKey: KZAXTADHTDIFNK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): Cc1cc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)nc2ccccc12
InChIKey: DDYKRFYMWLKLMC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.58, ALogP 5.43, HBA 3, HBD 1, PSA 52.23, QED 0.46
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc3nccnc3cn1)CC2
InChIKey: AIDAWRFKCJZKLP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.52, ALogP 3.92, HBA 5, HBD 1, PSA 78.01, QED 0.54
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncc3ccccc3n1)CC2
InChIKey: RSXGQEFCZXHYTD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)NCCC12CCN(c1nccc(-n3cccn3)n1)CC2
InChIKey: QZSHBQLZNKETMJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 441.54, ALogP 2.9, HBA 7, HBD 2, PSA 91.73, QED 0.51
Compound (SMILES): O=C1N(Cc2cccc(-n3nccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: RBIXHGMLCUCQHS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.55, ALogP 3.62, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)c2ccsc2n1
InChIKey: CAQYOJZRKHKRAM-FUHWJXTLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ncnc4sccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AUEJJEQMGQCKCW-DOTOQJQBSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.55, ALogP 4.47, HBA 6, HBD 3, PSA 98.83, QED 0.43
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ncnc3c2ncn3C)C1(C)C)c1ccccc1
InChIKey: FFZVTVDOHCMWOO-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.57, ALogP 2.89, HBA 8, HBD 3, PSA 119.89, QED 0.39
Compound (SMILES): [C-]#[N+]c1ccc2ccn(S(=O)(=O)c3ccc4c(c3)c3c(n4C)CC4CCC3N4)c2c1
InChIKey: HJRDIYKLIUAXLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 416.51, ALogP 4.27, HBA 5, HBD 1, PSA 60.39, QED 0.5
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cncc5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: YIZXRNQFEZFWPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 403.51, ALogP 3.91, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CN1C2CCC1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2
InChIKey: OBYIQVADFNDRMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 405.52, ALogP 4.18, HBA 4, HBD 1, PSA 58.1, QED 0.54
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(O)c31)C1CCC(C2)N1
InChIKey: FCUJWWNPRKGBPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 368.46, ALogP 3.07, HBA 5, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COCCOc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: ZNMNVYFOHQUMMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.54, ALogP 3.39, HBA 6, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)C1CCC(C2)N1
InChIKey: KIQNADMCQROKAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.46, ALogP 4.08, HBA 5, HBD 2, PSA 71.33, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIKey: ZIPXNTFGVYDBAA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 10 mM glutamine as substrate preincubated for 60 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.6, ALogP 4.26, HBA 7, HBD 2, PSA 109.76, QED 0.31
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: LRUSCQLECOYKHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 513.62, ALogP 4.22, HBA 8, HBD 2, PSA 100.35, QED 0.41
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: QAESSIFTPVEYRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 527.65, ALogP 4.47, HBA 8, HBD 2, PSA 100.35, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: USAWUCOOXSXRMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of BCR-induced CD69 expression on B cells preincubated for 1 hr followed by blood stimulation measured after 18 hrs by FACS analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 593.73, ALogP 3.78, HBA 9, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: MQQGYKZCGFDOOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 611.72, ALogP 3.91, HBA 9, HBD 2, PSA 98.87, QED 0.34
Compound (SMILES): Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: CMLXXBAEHGHZRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 653.76, ALogP 3.68, HBA 10, HBD 2, PSA 108.1, QED 0.31
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: OOVUFAWLHUGLLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 666.85, ALogP 4.59, HBA 10, HBD 2, PSA 103.17, QED 0.3
Compound (SMILES): CCc1ncnc(N2CCC(C)(O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: KRWGDCDIPMGLNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 337.43, ALogP 1.77, HBA 6, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C=CSC(N)=N1
InChIKey: PRRHDZGJWFVLLQ-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: β-Secretase-Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Corning Incorporated), and after addition of 0.5 μl of the test sample (dissolved in N,N′-dimethylformaldehyde) and 1 μl of Recombinant human BACE-1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3 hours. The substrate peptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE-1 were adjusted to 18 nM and 7.4 nM respectively, and the reaction was performed in sodium acetate buffer (50 mM sodium acetate, pH 5.0, 0.008% Triton X-10).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.84, ALogP 3.92, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C=CSC(N)=N1
InChIKey: IFZDIAKAFRXVOQ-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.85, ALogP 3.79, HBA 6, HBD 2, PSA 104.16, QED 0.81
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)C=CSC(N)=N1
InChIKey: ILCHBMXUEANZSX-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing wild type betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 360.39, ALogP 3.4, HBA 5, HBD 2, PSA 80.37, QED 0.88