lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cccc3[nH]cc(c23)CCN1CC12CCN(CC1)CC2
InChIKey: FKHIPVXDHNZSRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.41, ALogP 2.65, HBA 2, HBD 1, PSA 39.34, QED 0.93
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1CC12CCN(CC1)CC2
InChIKey: DUFOURYPCWYIEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 296.37, ALogP 2, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1CC1CN2CCC1CC2
InChIKey: FQYWZZQVOSFYHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 296.37, ALogP 1.86, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): O=C1c2cccc3cnn(c23)CCN1CC12CCN(CC1)CC2
InChIKey: MUFQWBWNQHXWKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 310.4, ALogP 1.98, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CCN1CC1CN2CCC1CC2
InChIKey: TVQVUCVKRZJIOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 310.4, ALogP 1.9, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)O
InChIKey: TWWZUCMYONWXDC-XWGVYQGASA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 555.63, ALogP 3.1, HBA 7, HBD 4, PSA 160.13, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)C[C@H](N)/C=C/S(C)(=O)=O
InChIKey: NRMCWADOPNVXKA-HQZHTGGTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 249.33, ALogP 0.6, HBA 5, HBD 1, PSA 86.46, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIKey: VUAFUTLGMQEWHT-RDRICISKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 411.52, ALogP 3.6, HBA 6, HBD 1, PSA 98.77, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)C[C@H](N)/C=C/S(=O)(=O)c1ccccc1
InChIKey: IOAMUGYDDQIFMU-BZYZDCJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 311.4, ALogP 2.03, HBA 5, HBD 1, PSA 86.46, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)O
InChIKey: MFHQDLHNUMVDLA-COLSSZQCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 774.25, ALogP 2.26, HBA 10, HBD 6, PSA 247.26, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc3ccccc3n2)C(=O)N[C@H](C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)O)C(C)C)cc1
InChIKey: IENIVWGNTWFGIT-WQLZMRGMSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 679.22, ALogP 2.66, HBA 8, HBD 4, PSA 188.7, QED 0.2
Compound (SMILES): COC(=O)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(C)C
InChIKey: IFAZRBKXOSUJTL-KXARQNLPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 742.85, ALogP 1.49, HBA 11, HBD 4, PSA 212.37, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: ACPNTFIHYLLTHQ-QUKXJIHKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10 by four different compounds (#53, #111, #123 & Z-DEVD-FMK used as a prodrug: z-D(OMe)E(OMe)VD(OMe)FMK (comparison control compound, SM Biochemicals LLC, Cat# SMFMK003)) and their respective IC50 values were determined using a fluorometric enzymatic assay (Active Recombinant Caspase Set IV (BioVision, Cat# K233-10-25) and Caspase Fluorometric Substrate Set II Plus (BioVision, Cat# K137-9-25)) on a Flexstation 3x (Molecular Devices). In brief, each compound was serially diluted for a final test concentration range of 0.1 nM to 3.3 uM (10-point titration). Each active recombinant Caspase (Active Recombinant Caspase Set IV (BioVision, Cat# K233-10-25)) was added to the respective wells of the 96-well High Efficiency plates (Molecular Devices, Cat#75-000-0005), followed by the addition of the diluted test compounds. DMSO (Final=1%) or Z-VAD-FMK (Caspase-Family Inhibitor, Z-VAD-FMK (BioVision, Cat#1010-100).
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 674.73, ALogP 1.27, HBA 9, HBD 6, PSA 234.37, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: XDTNISVZIRJASF-WGPOSJAPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 739.8, ALogP 1.69, HBA 10, HBD 6, PSA 247.26, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: UPNDCXMMARFRPM-RNDACTHJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 714.79, ALogP 1.31, HBA 9, HBD 6, PSA 234.37, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: SXHHMPCBHMVLQW-UFEMVYOUSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 670.69, ALogP -0.24, HBA 10, HBD 7, PSA 271.67, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
InChIKey: CPFXCSLAAJOPLW-NQKMJEHBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 801.88, ALogP 3.12, HBA 10, HBD 6, PSA 247.26, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)Oc1ccccc1)CC(=O)O
InChIKey: FZAVLWDWOZHIBJ-NQKMJEHBSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 817.87, ALogP 3.05, HBA 11, HBD 6, PSA 256.49, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)N1CCOCC1)CC(=O)OC(C)(C)C
InChIKey: GVTFGSNZLNVNEH-GSIBMNKWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 923.1, ALogP 3.82, HBA 13, HBD 4, PSA 237.73, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(=O)N[C@H](/C=C/S(=O)(=O)C(C)C)CC(=O)O
InChIKey: XEWZRZSJGJZHSY-QVZFUARWSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 742.85, ALogP 2.09, HBA 9, HBD 6, PSA 234.37, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
InChIKey: XNKWERCTKCULEN-OPZJAVCUSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 736.8, ALogP 2.7, HBA 9, HBD 6, PSA 234.37, QED 0.11
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCC2)CC3)c1
InChIKey: SDNGLTSGDWKEGN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 498.62, ALogP 3.26, HBA 6, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N1CCC1)CC2
InChIKey: XQNZVPNZMRIJKI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 454.64, ALogP 3.74, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CC3)c1
InChIKey: BIPXSEJLJGIGOE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 480.63, ALogP 3.12, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N1CCC1)CC2)C1CCC1
InChIKey: QUVGWWIFTVXFQT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 454.64, ALogP 3.88, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N1CCC1)CC2
InChIKey: ZXTACDMTFOPNEB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 442.63, ALogP 3.74, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cc(F)cc(Cl)c1
InChIKey: SOOSENKMEUSKKZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 467.01, ALogP 3.79, HBA 4, HBD 2, PSA 81.42, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(Cl)c2)C(N)CC3)c1
InChIKey: TZUWOGMFUBWXDE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 493, ALogP 3.17, HBA 6, HBD 2, PSA 99.24, QED 0.47
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2ccccc2)C(N2CCC(F)C2)CC3)c1
InChIKey: UUNADMWTAYBZLA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 512.65, ALogP 3.46, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(C#N)c2)C(N2CCCC2)CC3)c1
InChIKey: CRBPCIKGIJUMBY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 519.67, ALogP 3.39, HBA 7, HBD 1, PSA 100.25, QED 0.44
Compound (SMILES): CC(C)NC1CCc2ccc(OCCNS(=O)(=O)c3cn(C)cn3)cc2C1Cc1cccc(C#N)c1
InChIKey: VZZNWBUJBKFZOR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 507.66, ALogP 3.29, HBA 7, HBD 2, PSA 109.04, QED 0.41
Compound (SMILES): N#Cc1cccc(CC2c3cc(OCCNS(=O)(=O)CC4CC4)ccc3CCC2N2CCCC2)c1
InChIKey: YYLWXTOCTQISTQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 493.67, ALogP 4, HBA 5, HBD 1, PSA 82.43, QED 0.51
Compound (SMILES): CC(C)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C#N)c1
InChIKey: XECNDVLMMLYTOG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 481.66, ALogP 3.91, HBA 5, HBD 2, PSA 91.22, QED 0.48
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccccc1)C(N)CC2
InChIKey: UKMNCAVNVBIFOX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 402.56, ALogP 2.99, HBA 4, HBD 2, PSA 81.42, QED 0.63
Compound (SMILES): CNC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cc(F)cc(Cl)c1
InChIKey: XNBPLAVTZPNVSY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 481.03, ALogP 4.05, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cc(F)cc(Cl)c1)C(N1CCC1)CC2
InChIKey: SVOUHXXINQCUHA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 507.07, ALogP 4.53, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cc(F)cc(Cl)c2)C(N2CCC2)CC3)c1
InChIKey: ABJBBSNUAXERJM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 533.07, ALogP 3.92, HBA 6, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): CNC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccc(F)cc1
InChIKey: WWQMJMXWEMVOMB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 446.59, ALogP 3.39, HBA 4, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): Cc1cccc(CC2c3cc(OCCNS(=O)(=O)c4cn(C)cn4)ccc3CCC2N2CCCC2)c1
InChIKey: CGBSPKKOYSSZJQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 508.69, ALogP 3.82, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): COc1cccc(CC2c3cc(OCCNS(=O)(=O)c4cn(C)cn4)ccc3CCC2N2CCCC2)c1
InChIKey: YOOGANDDVDXIHK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 524.69, ALogP 3.52, HBA 7, HBD 1, PSA 85.69, QED 0.41
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(C(F)(F)F)c2)C(N)CC3)c1
InChIKey: XKYMEOJCQGGMAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 508.57, ALogP 3.4, HBA 6, HBD 2, PSA 99.24, QED 0.45
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1cccc(Cl)c1)C(N)CC2
InChIKey: GPJZDFFHRGHLEJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 406.98, ALogP 3.77, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): CS(=O)(=O)NCc1ccc2c(c1)C(Cc1ccccc1)C(N)CC2
InChIKey: SLLDGNRMACWAFH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 2.34, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): NC1CCc2ccc(CNS(=O)(=O)c3ccccc3)cc2C1Cc1ccccc1
InChIKey: IDSHSZLDIFDQLI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 406.55, ALogP 3.76, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1cccc(F)c1)C(N)CC2
InChIKey: NHRJHZAPGPUPHB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 390.52, ALogP 3.25, HBA 3, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): Cn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)cn1
InChIKey: MBTLBBJLNASIOJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 410.54, ALogP 2.5, HBA 5, HBD 2, PSA 90.01, QED 0.65
Compound (SMILES): Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c1
InChIKey: MDJYSAAOZSBRQK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 410.54, ALogP 2.5, HBA 5, HBD 2, PSA 90.01, QED 0.65
Compound (SMILES): NC1CCc2ccc(CNS(=O)(=O)C3CCC3)cc2C1Cc1ccc(F)cc1
InChIKey: SQWHNNQSDXMUOI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 402.54, ALogP 3.4, HBA 3, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)C(Cc1ccc(F)cc1)C(N)CC2
InChIKey: BZRWQTBKAWCEII-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 390.52, ALogP 3.25, HBA 3, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccc(F)cc2)C(N)CC3)c1
InChIKey: CMGYRYFOUICACH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 428.53, ALogP 2.64, HBA 5, HBD 2, PSA 90.01, QED 0.63
Compound (SMILES): Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(F)c2)C(N)CC3)c1
InChIKey: IOCKKSQPNZXNKA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 428.53, ALogP 2.64, HBA 5, HBD 2, PSA 90.01, QED 0.63
Compound (SMILES): Cn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(F)c2)C(N)CC3)cn1
InChIKey: XZGNTSNNIOOGQW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 428.53, ALogP 2.64, HBA 5, HBD 2, PSA 90.01, QED 0.63
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c1
InChIKey: YGXWLBBERBHMTL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 420.58, ALogP 4.07, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c1
InChIKey: OHFVYPNCOWXFHZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 409.56, ALogP 3.1, HBA 4, HBD 2, PSA 77.12, QED 0.66
Compound (SMILES): NC1CCc2ccc(CNS(=O)(=O)c3cccnc3)cc2C1Cc1ccccc1
InChIKey: QRXCFJSHISDSGN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 407.54, ALogP 3.16, HBA 4, HBD 2, PSA 85.08, QED 0.66
Compound (SMILES): Cn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c(C(F)(F)F)n1
InChIKey: CZKCPJIIWXLBHD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 478.54, ALogP 3.52, HBA 5, HBD 2, PSA 90.01, QED 0.57
Compound (SMILES): Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)n1
InChIKey: IMYFMUXCUAOMTJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 410.54, ALogP 2.5, HBA 5, HBD 2, PSA 90.01, QED 0.65
Compound (SMILES): NC1CCc2ccc(CNS(=O)(=O)C3CCC3)cc2C1Cc1cccc(F)c1
InChIKey: HDXHECMDIOIODV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 402.54, ALogP 3.4, HBA 3, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): NC1CCc2ccc(CNS(=O)(=O)CC3CC3)cc2C1Cc1ccc(F)c(F)c1
InChIKey: DRXXVNWVHXVGGO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 420.53, ALogP 3.39, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): NC1CCc2ccc(CNS(=O)(=O)C3CCC3)cc2C1Cc1ccc(F)c(F)c1
InChIKey: KTSDIWWYGMIOMZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 420.53, ALogP 3.54, HBA 3, HBD 2, PSA 72.19, QED 0.75