lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl
InChIKey: UGMVHZUXVSBGFN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 273.16, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl
InChIKey: UMZZJUZWLRKJTC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 287.19, ALogP 3.1, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: XJTZQDVYMGLFOP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.33, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: MASFTFKGBFXWJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 268.36, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): C[C@@H]1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: XJTZQDVYMGLFOP-YDALLXLXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 254.33, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C[C@H]1NCCCN(c2ccc3ccccc3c2)C1=O.Cl
InChIKey: XJTZQDVYMGLFOP-UTONKHPSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 254.33, ALogP 2.55, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(CCc1ccccc1)c1sc2ncccc2c1-c1ccccc1
InChIKey: ZKSBQGIGXSVVBC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of mGluR5 in rat embryo neuronal culture assessed as calcium level by Fluo-4/AM dye based fluorometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.45, ALogP 5.78, HBA 3, HBD 0, PSA 29.96, QED 0.43
Compound (SMILES): COc1ccc(CCC(=O)c2sc3ncccc3c2-c2ccccc2)cc1
InChIKey: JRROZBAWFHTTRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of mGluR5 in rat embryo neuronal culture assessed as calcium level by Fluo-4/AM dye based fluorometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.48, ALogP 5.79, HBA 4, HBD 0, PSA 39.19, QED 0.4
Compound (SMILES): O=C(CCc1ccc(F)cc1)c1sc2ncccc2c1-c1ccccc1
InChIKey: TVQPYEVOIJXMFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of mGluR5 in rat embryo neuronal culture assessed as calcium level by Fluo-4/AM dye based fluorometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 361.44, ALogP 5.92, HBA 3, HBD 0, PSA 29.96, QED 0.41
Compound (SMILES): O=C(CCc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(F)cc1
InChIKey: UVPZXKOXBCKAQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of mGluR5 in rat embryo neuronal culture assessed as calcium level by Fluo-4/AM dye based fluorometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.43, ALogP 6.06, HBA 3, HBD 0, PSA 29.96, QED 0.39
Compound (SMILES): O=C(OCc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: XVCRRJUPZBQECG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of mGluR5 in rat embryo neuronal culture assessed as calcium level by Fluo-4/AM dye based fluorometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.86, ALogP 6.11, HBA 4, HBD 0, PSA 39.19, QED 0.39
Compound (SMILES): O=C(Cc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: SQGSOXLILUBSGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of mGluR5 in rat embryo neuronal culture assessed as calcium level by Fluo-4/AM dye based fluorometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.86, ALogP 6.18, HBA 3, HBD 0, PSA 29.96, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIKey: HRULVFZMZKQTBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of mGluR5 in rat embryo neuronal culture assessed as calcium level by Fluo-4/AM dye based fluorometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 420.34, ALogP 6.1, HBA 4, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: KOOGMTWQJLVJND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 479.67, ALogP 2.76, HBA 5, HBD 0, PSA 78, QED 0.55
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: AIRKVCAYPWVTEI-BQIFNABASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 544.72, ALogP 2.93, HBA 9, HBD 3, PSA 109.75, QED 0.3
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1ccc(O)cc1)NC2=O
InChIKey: MYZPAEFNFJXMAN-VCQYNLKMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 560.72, ALogP 2.64, HBA 10, HBD 4, PSA 129.98, QED 0.25
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1c[nH]cn1)NC2=O
InChIKey: BTCGBXANODJFOB-CIDTVBPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 534.69, ALogP 1.65, HBA 10, HBD 4, PSA 138.43, QED 0.26
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CC(=O)O)NC2=O
InChIKey: MWFOONMNVBPVQC-IRUIRIKDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 512.64, ALogP 1.16, HBA 10, HBD 4, PSA 147.05, QED 0.26
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCN)NC2=O
InChIKey: UPHGDUASWFHVLG-CMAFZDKKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 497.67, ALogP 1.04, HBA 10, HBD 4, PSA 135.77, QED 0.27
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCCN)NC2=O
InChIKey: CMRYZGNLUGDJIV-XZKJIUSUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 511.7, ALogP 1.43, HBA 10, HBD 4, PSA 135.77, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: GWEVPILGTKKVAZ-QGKFPQEJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 597.79, ALogP 2.6, HBA 11, HBD 4, PSA 148.08, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: GTUXNVSIYBGMNH-AFVUVFFESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 611.81, ALogP 2.99, HBA 11, HBD 4, PSA 148.08, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)n1cnc(C[C@@H]2NC(=O)[C@]3(C)CSC(=N3)c3csc(n3)CNC(=O)C[C@@H](/C=C/CCS)OC2=O)c1
InChIKey: ZZWAMCDLANIKAG-JJNYADFFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 634.81, ALogP 2.91, HBA 13, HBD 3, PSA 153.87, QED 0.26
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccccc1
InChIKey: MIRWEIGYCKRCPY-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.81, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCS(=O)(=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: AYJATBXGTYNDDG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 450.63, ALogP 2.91, HBA 5, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCOCC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: YWZUJZQGDDOLAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 402.56, ALogP 3.51, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: UNFKKRWCVCSPTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 415.6, ALogP 3.43, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCC(O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: MMKGTEGHFOWROP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 416.59, ALogP 3.64, HBA 4, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): COC1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: UMMLIEBQYSZRQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.61, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCC(C#N)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: KMYLNORLILVEAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 425.6, ALogP 4.41, HBA 4, HBD 0, PSA 64.41, QED 0.63
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: IIEPXTQDMOYKTJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 443.61, ALogP 3.38, HBA 4, HBD 1, PSA 83.71, QED 0.64
Compound (SMILES): CC(C)CN(Cc1ccc(N2CCC(C(=O)N(C)C)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: AQTVHKSLENLSJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.67, ALogP 3.98, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: CYRKYCCPWKLCDV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.61, ALogP 3.34, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): COC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: PFPGPDIWXXIYIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 459.61, ALogP 3.56, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CC(=O)NC1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: JLHZYHYEXCHGKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.64, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: KIHDXHLXSMPQSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.6, ALogP 3.24, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C(C)(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: CJNJFDAOALULTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.61, ALogP 3.49, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3COC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: HIQFMVVGXZRNCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 443.57, ALogP 2.09, HBA 5, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): CCCN(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: VKDYEAOUPFILCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 429.59, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: QBHMBDZJVDBYGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 429.59, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CC3)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: RQACVPGAZUWYCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.57, ALogP 2.85, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CCN(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: DRFNYVHBYXSNIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 415.56, ALogP 2.71, HBA 4, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: MBOQHZCUORBTLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.53, ALogP 3.25, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): COCCN(Cc1ccc(N2CCN(C(C)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: KFMGZDRDOPHRIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.59, ALogP 2.33, HBA 5, HBD 0, PSA 70.16, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: FEBMNLXMXZSWDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 401.53, ALogP 2.32, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(CC#N)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: JCFSEUFOXRNQIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 426.54, ALogP 2.21, HBA 5, HBD 0, PSA 84.72, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: QCBLSHAEIUIFAE-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1)c1ccccc1
InChIKey: KEVJKDBCPQDEBA-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.36, ALogP 5.21, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: WTSAAUUUGXKFGS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.47, ALogP 5.49, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): COc1ccc(OC)c(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: YWXSEZVUTCEGSS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 390.44, ALogP 4.52, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3OC(C)C)c2)c1
InChIKey: YLARKTUNDQFJEL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.47, ALogP 5.29, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: MZGFSZQYZLQRNF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COc1cc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)ccn1
InChIKey: ZOQPJCLETYYEJR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 361.4, ALogP 3.9, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1
InChIKey: IOOWNWLVCOUUEX-WPRPVWTQSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of recombinant Escherichia coli VIM-1 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured every 10 secs for 10 mins by spectrophotometrically analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 297.14
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCC2)cc1
InChIKey: ISYAJDFASPMBOB-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.67, ALogP 5.88, HBA 4, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCCC2)cc1
InChIKey: NLXAFEDDAOLUIF-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 542.72, ALogP 6.66, HBA 4, HBD 2, PSA 78.87, QED 0.27
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCCCC2)cc1
InChIKey: LEXLSPDBTSINAM-SSEXGKCCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 556.75, ALogP 7.05, HBA 4, HBD 2, PSA 78.87, QED 0.25
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC(C)(C)CC(C)(C)C2)cc1
InChIKey: CTTGJGHAKDHCCV-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 570.77, ALogP 7.15, HBA 4, HBD 2, PSA 78.87, QED 0.24
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CCCC2CC3)cc1
InChIKey: JRGNQRQWJGAPES-WWUHRCHBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 540.7, ALogP 6.41, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CCCC2CCC3)cc1
InChIKey: HTWMBKHFCRGFJX-WHIWCKBPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 554.73, ALogP 6.8, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC3CCC(C3)C2)cc1
InChIKey: SOCVTCXYXPQYPF-VMJMFXBVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 540.7, ALogP 6.13, HBA 4, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CC4CC(C3)CC2C4)cc1
InChIKey: GRIHSHBOOIEZBN-YQNGJPPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 566.74, ALogP 6.66, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)cc(OC)c1OC
InChIKey: VABBGJQABQRWKU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 400.38, ALogP 4.3, HBA 5, HBD 1, PSA 69.68, QED 0.67
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)cc1OC
InChIKey: UAVLUPLFJPDQJN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.38, ALogP 4.3, HBA 5, HBD 1, PSA 69.68, QED 0.67
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccnc3)cn2)cc(OC)c1OC
InChIKey: LVLWKJGRNCLKJZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 365.39, ALogP 3.42, HBA 6, HBD 1, PSA 82.57, QED 0.72
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(-c3cccnc3)cn2)cc1OC
InChIKey: FXBDLRLOFDUIGF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.39, ALogP 3.42, HBA 6, HBD 1, PSA 82.57, QED 0.72
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccnc3)cc2F)cc(OC)c1OC
InChIKey: FMGMPJRXARXLIY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(-c3cccnc3)cc2F)cc1OC
InChIKey: HAYDYFNDRBBNRE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cccnc3)cc2F)c(OC)c1OC
InChIKey: YUKAHJKGUHIFIQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(-c3cccnc3)cc2F)c(OC)c1
InChIKey: KZIMTHXEZLWUNM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cccnc3)cc2F)cc1OC
InChIKey: LRJHUOJFNRPPEF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP 4.16, HBA 4, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3cccnc3)cc2F)c1
InChIKey: NBXJITLZOSCWAI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP 4.16, HBA 4, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cccnc3)cc2F)cc1
InChIKey: GCBILDMRDHTEGR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.34, ALogP 4.15, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2cccnc2)cc1F)c1ccccc1
InChIKey: PWZMPZVPDXSUEG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.31, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2cccnc2)cc1F)c1cccnc1
InChIKey: NITGANQRUXBSKM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.3, ALogP 3.54, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2F)cc(OC)c1OC
InChIKey: XDRPQSCPDYGCSM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(-c3ccncc3)cc2F)cc1OC
InChIKey: HZAQMWWEOYQOMR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3cc(OC)c(OC)cc3OC)c(F)c2)cc1
InChIKey: GUCGQTYAGXQXON-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.43, ALogP 4.78, HBA 5, HBD 1, PSA 66.02, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cccnc3)cc2F)cc1OC
InChIKey: RRDRSLXEPLNYBS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 388.42, ALogP 3.71, HBA 5, HBD 1, PSA 77.52, QED 0.7