lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant VEGFR1 expressed in Sf9 cells after 10 mins
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-ZONRLMOZSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant VEGFR1 expressed in Sf9 cells after 10 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CSc1nn2cccnc2c1S(=O)(=O)c1ccccc1
InChIKey: XGRULCORSXSJMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 305.38, ALogP 2.28, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: KSAUCBGUWGWPDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.44, ALogP 2.9, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CSc1nn2ccc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: IUXYJICWWRCNRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 319.41, ALogP 2.59, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CSc1nn2c(C)ccnc2c1S(=O)(=O)c1ccccc1
InChIKey: MZLLXENSSNWXKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.41, ALogP 2.59, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): Cc1nc(C(=O)Nc2ccccc2C(F)(F)F)c(C)n1-c1ccccc1
InChIKey: FBFJPURHRHWDAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 359.35, ALogP 4.76, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(Br)cc2)n1CC1CC1
InChIKey: PGXRCPQSIPAYNM-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 407.38, ALogP 5.07, HBA 3, HBD 0, PSA 34.36, QED 0.7
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(OC(F)(F)F)cc2)n1CC1CC1
InChIKey: YOAQKMKHBAJFCQ-MOHJPFBDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.48, ALogP 5.21, HBA 4, HBD 0, PSA 43.59, QED 0.69
Compound (SMILES): COCCn1c(C)c(C(C)(C)C)s/c1=N\C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: UWTTZNLDWFXXGS-QJOMJCCJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 400.47, ALogP 4.56, HBA 4, HBD 0, PSA 43.59, QED 0.76
Compound (SMILES): O=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2cccc3c2C[C@H](CO)C3)c1
InChIKey: XJURALZPEJKKOV-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to recombinant human CB1 receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 430.44, ALogP 4.24, HBA 5, HBD 1, PSA 72.83, QED 0.63
Compound (SMILES): COc1ccc(OC)c2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12
InChIKey: YGJOOZCAQVAHOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.46, ALogP 3.24, HBA 4, HBD 2, PSA 80.42, QED 0.85
Compound (SMILES): Cc1c(Cl)ccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12
InChIKey: YLAXCBARKHQKRF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 370.88, ALogP 4.19, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): CCC1CCC(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1
InChIKey: FJDXEYUKDXDFBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.52, ALogP 4.37, HBA 4, HBD 0, PSA 34.47, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-IOVLZCAISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CCC(C)(C)C(=O)Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: ZZMJROLSIGTPMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.57, ALogP 4.42, HBA 3, HBD 0, PSA 54.45, QED 0.74
Compound (SMILES): CCC(C)(C)C(=O)Cc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: DJFGGOIKKWZUON-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 365.54, ALogP 4.03, HBA 3, HBD 0, PSA 54.45, QED 0.76
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC2C4)C3)c(C)n1-c1ccccc1
InChIKey: GGUIFPPTHFTTLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 335.45, ALogP 3.8, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(OC(=O)CCCN3CCOCC3)cc(C(C)(C)CCCCC#N)cc1OC2(C)C
InChIKey: YRDNBEPFVBMTNP-CLJLJLNGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.73, ALogP 6.68, HBA 6, HBD 0, PSA 71.79, QED 0.15
Compound (SMILES): CCCCCn1cc(C(=O)NC2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: MFOCUTXGCSWPHV-VIPOUTBXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 460.62, ALogP 6.4, HBA 4, HBD 1, PSA 64.24, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(C)c21
InChIKey: BDNAVNHHUCPGAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.57, ALogP 5.2, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): COCCn1c(C)c(C)s/c1=N\C(=O)C1C(C)(C)C1(C)C
InChIKey: JKGIMVBQKSRTGX-VKAVYKQESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 310.46, ALogP 2.92, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cccc3ccccc23)n1C1CC1
InChIKey: GZKXLOHNLDAQGY-XDOYNYLZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.57, ALogP 4.93, HBA 4, HBD 0, PSA 51.43, QED 0.63
Compound (SMILES): CCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2ccc(C)nc21
InChIKey: FTRMDCHMYQFLNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.51, ALogP 4.35, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CNc1nn2c(C)cc(COC)nc2c1S(=O)(=O)c1ccccc1
InChIKey: AKYBXIOZAWNEGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.41, ALogP 2.06, HBA 7, HBD 1, PSA 85.59, QED 0.76
Compound (SMILES): CNc1nn2c(CO)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YXXJGHIVBQTMRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.38, ALogP 1.4, HBA 7, HBD 2, PSA 96.59, QED 0.75
Compound (SMILES): COCc1cc(C)n2nc(SC)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: WAWIENOYLSZDBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.46, ALogP 2.74, HBA 7, HBD 0, PSA 73.56, QED 0.65
Compound (SMILES): CSc1nn2c(CO)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: QKGIEOVAASUNSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 349.44, ALogP 2.08, HBA 7, HBD 1, PSA 84.56, QED 0.73
Compound (SMILES): CSc1nn2c(C)cc(CO)nc2c1S(=O)(=O)c1ccccc1
InChIKey: WOZJSOBIIURLMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 349.44, ALogP 2.08, HBA 7, HBD 1, PSA 84.56, QED 0.73
Compound (SMILES): CSc1nn2cccnc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: FHTHODOLGSGNKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.83, ALogP 2.94, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: YAXQJPOZKDXPBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Functional assay using 5-HT6 receptors.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.88, ALogP 3.55, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1cccc(F)c1
InChIKey: QOPOFWNBOBVJPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Functional assay using 5-HT6 receptors.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 351.43, ALogP 3.04, HBA 6, HBD 0, PSA 64.33, QED 0.68
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NBASEYFJBAVLDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Functional assay using 5-HT6 receptors.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.88, ALogP 3.55, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZKKWRCSTEPFZDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Functional assay using 5-HT6 receptors.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 351.43, ALogP 3.04, HBA 6, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): CSc1nn2cccnc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: WTCSFQDXLLFGFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 323.37, ALogP 2.42, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(SC)nn3c(C)cc(C)nc23)cc1
InChIKey: WNRRPUVNHOWZFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Functional assay using 5-HT6 receptors.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.46, ALogP 2.91, HBA 7, HBD 0, PSA 73.56, QED 0.66
Compound (SMILES): CSc1nn2cccnc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: CIJYPUVXZVJNIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 357.82, ALogP 3.08, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: CWEKNSLCAWLROJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Functional assay using 5-HT6 receptors.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.87, ALogP 3.69, HBA 6, HBD 0, PSA 64.33, QED 0.51
Compound (SMILES): CSc1nn2ccc(C)nc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: DGZRDRVJWDVPCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 371.85, ALogP 3.38, HBA 6, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): CNc1nn2cccnc2c1S(=O)(=O)c1ccccc1
InChIKey: CMMVQEMVPHMYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 288.33, ALogP 1.6, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YPVOSIDECMYMTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 316.39, ALogP 2.22, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2ccc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: LLRSKWJLJFTWMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.36, ALogP 1.91, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2c(C)ccnc2c1S(=O)(=O)c1ccccc1
InChIKey: PVCZORLSESOJBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 302.36, ALogP 1.91, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2c(COC)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: DXULVPMDABIRHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 346.41, ALogP 2.06, HBA 7, HBD 1, PSA 85.59, QED 0.76
Compound (SMILES): CNc1nn2c(C)cc(CO)nc2c1S(=O)(=O)c1ccccc1
InChIKey: XAXZRPBFUDLBQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 332.38, ALogP 1.4, HBA 7, HBD 2, PSA 96.59, QED 0.75
Compound (SMILES): CNc1nn2cccnc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: KPHVCQHKHZETCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 322.78, ALogP 2.26, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1cccc(Cl)c1
InChIKey: CWHCBHFBRORBJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Lance cAMP Assay: Determination of antagonistic activity of compounds of general formula 1 towards 5-HT6 receptors. Compounds of general formula 1 were tested for their ability to prevent 5-HT6 receptor activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP were used. The content of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of compounds was estimated by their ability to reduce the content of intracellular cAMP induced by serotonin.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.83, ALogP 2.87, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1cccc(F)c1
InChIKey: QSPVQFNITBFSRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Lance cAMP Assay: Determination of antagonistic activity of compounds of general formula 1 towards 5-HT6 receptors. Compounds of general formula 1 were tested for their ability to prevent 5-HT6 receptor activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP were used. The content of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of compounds was estimated by their ability to reduce the content of intracellular cAMP induced by serotonin.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.38, ALogP 2.36, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: KDUSPNDDQIZEGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Lance cAMP Assay: Determination of antagonistic activity of compounds of general formula 1 towards 5-HT6 receptors. Compounds of general formula 1 were tested for their ability to prevent 5-HT6 receptor activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP were used. The content of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of compounds was estimated by their ability to reduce the content of intracellular cAMP induced by serotonin.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.38, ALogP 2.36, HBA 6, HBD 1, PSA 76.36, QED 0.74
Compound (SMILES): CNc1nn2cccnc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: CJNJTBVSPDHDIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Determination of antagonistic activity of compounds of the general formula 1 towards 5-HT6 receptors. Compounds of the general formula 1 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP, were used. The level of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of the compounds was estimated by their ability to reduce the level of intracellular cAMP induced by serotonin. Table 4 presents IC50 values for the compounds of general formula 1 in the setting of functional assay for serotonin 5-HT6 receptor inhibition. The data given testify their moderate or high antagonistic activity.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 306.32, ALogP 1.74, HBA 6, HBD 1, PSA 76.36, QED 0.75
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: MDSIFERMIAZRAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Lance cAMP Assay: Determination of antagonistic activity of compounds of general formula 1 towards 5-HT6 receptors. Compounds of general formula 1 were tested for their ability to prevent 5-HT6 receptor activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP were used. The content of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of compounds was estimated by their ability to reduce the content of intracellular cAMP induced by serotonin.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 368.82, ALogP 3.01, HBA 6, HBD 1, PSA 76.36, QED 0.72
Compound (SMILES): COc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3c(CC=C(C)C)ccc(O)c3n(C)c12
InChIKey: LICNIJQEAUQKSD-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Lineweaver-Burk double-reciprocal plots
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.51, ALogP 4.83, HBA 6, HBD 3, PSA 91.92, QED 0.4
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)c3cccc(O)c3n(C)c12
InChIKey: OPPJKACRWCPJGU-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Lineweaver-Burk double-reciprocal plots
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 3.32, HBA 5, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): COc1c(OC)c(OC)c2c(c1O)c(=O)c1cccc(O)c1n2C
InChIKey: QYPQTPVQPNLXHV-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Lineweaver-Burk double-reciprocal plots
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.32, ALogP 2.13, HBA 7, HBD 2, PSA 90.15, QED 0.71
Compound (SMILES): COc1c2c(c(O)c3c(=O)c4cccc(O)c4n(C)c13)CC(C(C)(C)O)O2
InChIKey: QHLDPWBFSQRVLN-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Lineweaver-Burk double-reciprocal plots
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.39, ALogP 2.19, HBA 7, HBD 3, PSA 101.15, QED 0.6
Compound (SMILES): COc1c(O)c2c(c3c(=O)c4cccc(O)c4n(C)c13)OC(C)(C)C(O)C2
InChIKey: QAUFACGSJSABOB-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Lineweaver-Burk double-reciprocal plots
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.39, ALogP 2.19, HBA 7, HBD 3, PSA 101.15, QED 0.57
Compound (SMILES): COc1ccccc1OC
InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)cc1
InChIKey: OHBQPCCCRFSCAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)c(OC)c1
InChIKey: AGIQIOSHSMJYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 168.19, ALogP 1.71, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): Cl.NC1CCc2ccccc2CC1=O
InChIKey: YGGOSFPNPAAKEW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 175.23, ALogP 1.07, HBA 2, HBD 1, PSA 43.09, QED 0.6
Compound (SMILES): CCCCCCc1c(O)n(O)c(=O)c2ccccc12
InChIKey: ZUCFTMJDEPUNRE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 261.32, ALogP 3.07, HBA 4, HBD 2, PSA 62.46, QED 0.64
Compound (SMILES): CC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: BDYZBMIBUARXIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 191.19, ALogP 1.16, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): CCC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: DTQXPGHHVZOSBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 205.21, ALogP 1.55, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CCCC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: WSHYMDWLUSYBPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 219.24, ALogP 1.94, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): CC(C)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: GZCBOPVTDAJEOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 219.24, ALogP 1.8, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CCCCC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: BBPBLBVUNCRRCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 233.27, ALogP 2.33, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCCCCC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: GFXJHHWGXXPQPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 247.29, ALogP 2.72, HBA 3, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): CCCCCCC1C(=O)N(O)C(=O)c2ccccc21
InChIKey: LEANBBGZZYYHQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.32, ALogP 3.11, HBA 3, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): O=c1c2ccccc2c(Cc2ccccc2)c(O)n1O
InChIKey: VBPZOJFCBFUABY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 267.28, ALogP 2.54, HBA 4, HBD 2, PSA 62.46, QED 0.7
Compound (SMILES): Cc1ccc(CC2C(=O)N(O)C(=O)c3ccccc32)cc1
InChIKey: UQDFNYLNUCZIIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 281.31, ALogP 2.69, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(Cc2ccc(C(F)(F)F)cc2)C(=O)N1O
InChIKey: XQWIAIUMIULJIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 335.28, ALogP 3.4, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(CCCc2ccccc2)C(=O)N1O
InChIKey: SOVBJVBVPHFNES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase RNase H domain after 10 mins
Measurement: IC50 = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 295.34, ALogP 3.16, HBA 3, HBD 1, PSA 57.61, QED 0.7