lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ncccn3)ccc2s1
InChIKey: WNCXMLGCHIHIJB-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 455.54, ALogP 0.24, HBA 9, HBD 2, PSA 162.07, QED 0.51
Compound (SMILES): NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccnc(O)c3F)cc2s1)S(=O)(=O)CCC(F)(F)F
InChIKey: RVXKMVONXPQBCS-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 786.9 nM (pChEMBL 6.099999904632568)
Descriptors: MW 570.57, ALogP 2.02, HBA 9, HBD 3, PSA 169.41, QED 0.33
Compound (SMILES): NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccnc(O)c3F)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: XBAJJTCSWHQBOD-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 4695 nM (pChEMBL 5.329999923706055)
Descriptors: MW 648.64, ALogP 3.16, HBA 10, HBD 3, PSA 178.64, QED 0.22
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cncc(F)c3)ccc2s1
InChIKey: FHNFTNNRRZOBPJ-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 472.55, ALogP 0.99, HBA 8, HBD 2, PSA 149.18, QED 0.52
Compound (SMILES): COCc1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1
InChIKey: FMMQUSVDADKMQW-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 497.62, ALogP 1.6, HBA 8, HBD 2, PSA 145.52, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)c1
InChIKey: ZPUQKDZSPUYPSK-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 510.62, ALogP 1.41, HBA 8, HBD 3, PSA 165.39, QED 0.41
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cccc(F)n3)ccc2s1
InChIKey: WKLCKWYDMDBAOQ-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 472.55, ALogP 0.99, HBA 8, HBD 2, PSA 149.18, QED 0.49
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccncc3F)ccc2s1
InChIKey: XHRQUVVWCDUDJI-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 472.55, ALogP 0.99, HBA 8, HBD 2, PSA 149.18, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)CC1
InChIKey: OSYKDXVDGRZEOL-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 558.7, ALogP 1.81, HBA 9, HBD 2, PSA 165.83, QED 0.52
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cccnc3F)ccc2s1
InChIKey: KOJRMPQAIJQJQG-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 472.55, ALogP 0.99, HBA 8, HBD 2, PSA 149.18, QED 0.49
Compound (SMILES): Cn1nccc1-c1ccc2sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc2c1
InChIKey: XGWJWHGABKQDFY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 457.56, ALogP 0.19, HBA 9, HBD 2, PSA 154.11, QED 0.51
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ccc(F)nc3F)ccc2s1
InChIKey: MMYFRROLZXKIBG-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 490.54, ALogP 1.13, HBA 8, HBD 2, PSA 149.18, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(-c2ccc3nc(C(C(=O)N[C@@H]4CCNC4=O)S(=O)(=O)Cc4ccccc4)sc3c2)cc1
InChIKey: VOHGHTVBWMQQLN-RMVMEJTISA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 605.74, ALogP 4.58, HBA 8, HBD 2, PSA 131.53, QED 0.28
Compound (SMILES): CC(C)(O)Cn1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1=O
InChIKey: XBVMIXNWZDQONN-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 542.66, ALogP 0.39, HBA 10, HBD 3, PSA 178.52, QED 0.35
Compound (SMILES): CC(C)(O)Cn1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1=O
InChIKey: SKFPNNUTEWKSCM-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.66, ALogP 0.39, HBA 10, HBD 3, PSA 178.52, QED 0.35
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccc1=O
InChIKey: UOIOVNGCZKONPW-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 542.66, ALogP 0.39, HBA 10, HBD 3, PSA 178.52, QED 0.35
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)N3CC(F)(F)C3)ccc2s1
InChIKey: QJXAMILBWGSHJY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.54, ALogP -0.12, HBA 8, HBD 2, PSA 156.6, QED 0.54
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)NCCc3ccc(F)cc3)ccc2s1
InChIKey: QCFSUMKENQKRFX-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 542.64, ALogP 0.9, HBA 8, HBD 3, PSA 165.39, QED 0.34
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCS(=O)(=O)Nc1ccccc1)c1nc2ccc(-c3ccnc(F)c3)cc2s1
InChIKey: AGYTWOLZIZMLHU-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Biological Assay: Endothelial lipase (EL) and hepatic lipase (HL) activities were measured using a fluorescent substrate, A10070, (Invitrogen, CA) doped into an artificial vesicle containing DMPG (Avanti Polar Lipids) as the excipient. Vesicles were prepared by combining 571 uL of 29 mM DMPG in a 1:1 mixture of MeOH and CHCl3 with 2000 uL of 1 mM A10070 in a 1:1 mixture of MeOH and CHCl3. The mixture was dried under nitrogen in multiple vials then resuspended in 20 mL total volume of 50 mM HEPES pH 8.0 buffer containing 50 mM NaCl and 0.2 mM EDTA. The sample was allowed to sit at room temperature for 15 min and then was sonicated 3x4 mins on ice with a Branson Sonicator using duty cycle 1. This preparation provides vesicles with a mole fraction of 0.11 for the FRET substrate.The enzymatic assay was measured using 384-well white Optiplates. Each well contained 20 uL of assay buffer (50 mM HEPES pH 8.0, 50 mM NaCl and 1 mM CaCl2) and 0.25 uL of a DMSO solution containing a compound.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 548.64, ALogP 3.14, HBA 8, HBD 2, PSA 135.19, QED 0.31
Compound (SMILES): CC(C)C(c1ccc2cc(OCC(F)(F)F)ccc2c1)n1ncnn1
InChIKey: AIOINVRWUCXVAK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: Solutions of each test compound were separately prepared at concentrations of 20000, 6000, 2000, 600, 200, and 60 uM by serial dilution with DMSO:MeCN (50:50 v/v). The individual test compound solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 1000, 300, 100, 30, 10, and 3 uM. Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v.Pooled human liver microsome suspension (20 mg/mL) was determined.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 350.34, ALogP 4.01, HBA 5, HBD 0, PSA 52.83, QED 0.7
Compound (SMILES): COc1cc2ccc(C(C(C)C)n3ncnn3)cc2cc1OC
InChIKey: DZBCCEIMLOAXBO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Solutions of each test compound were separately prepared at concentrations of 20000, 6000, 2000, 600, 200, and 60 uM by serial dilution with DMSO:MeCN (50:50 v/v). The individual test compound solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 1000, 300, 100, 30, 10, and 3 uM. Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v.Pooled human liver microsome suspension (20 mg/mL) was determined.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.37, ALogP 3.09, HBA 6, HBD 0, PSA 62.06, QED 0.72
Compound (SMILES): CC(C)C(c1ccc2cc(OC(F)F)ccc2c1)n1ncnn1
InChIKey: IGKOLFMBNAVTIP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Solutions of each test compound were separately prepared at concentrations of 20000, 6000, 2000, 600, 200, and 60 uM by serial dilution with DMSO:MeCN (50:50 v/v). The individual test compound solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 1000, 300, 100, 30, 10, and 3 uM. Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v.Pooled human liver microsome suspension (20 mg/mL) was determined.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 318.33, ALogP 3.67, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): CC(C)C(O)c1ccc2cc(OCC(F)(F)F)ccc2c1
InChIKey: KAJOKEZYYKICFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assay: Solutions of each test compound were separately prepared at concentrations of 20000, 6000, 2000, 600, 200, and 60 uM by serial dilution with DMSO:MeCN (50:50 v/v). The individual test compound solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 1000, 300, 100, 30, 10, and 3 uM. Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v.Pooled human liver microsome suspension (20 mg/mL) was determined.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 298.3, ALogP 4.47, HBA 2, HBD 1, PSA 29.46, QED 0.9
Compound (SMILES): O[C@@]1(C(F)(F)F)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21
InChIKey: OZXBEIHRSWLQHT-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): O[C@]1(C(F)(F)F)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21
InChIKey: OZXBEIHRSWLQHT-GFCCVEGCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): O[C@]1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)cc(Cl)cc21
InChIKey: GLOACQUUNCBWQT-GFCCVEGCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): OC1(C(F)(F)F)c2[nH]c3cc(Cl)c(Cl)cc3c2CCC1F
InChIKey: KGYITEFEOAWUCU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.12, ALogP 4.51, HBA 1, HBD 2, PSA 36.02, QED 0.68
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1ccc(F)c(Cl)c21
InChIKey: MOOANAHHINSSPK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.67, ALogP 4.05, HBA 1, HBD 2, PSA 36.02, QED 0.71
Compound (SMILES): OC1c2[nH]c3ccc(Cl)c(Cl)c3c2C(C(F)(F)F)CC1F
InChIKey: NSEVSBGCUNFOHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.12, ALogP 4.9, HBA 1, HBD 2, PSA 36.02, QED 0.66
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1cc(Cl)c(F)cc21
InChIKey: RKCMFKAWCUGATK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.67, ALogP 4.05, HBA 1, HBD 2, PSA 36.02, QED 0.71
Compound (SMILES): OC1(C(F)(F)F)c2[nH]c3c(Cl)cc(F)cc3c2CCC1C(F)(F)F
InChIKey: FDRMTRSYPSJWQJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.67, ALogP 4.84, HBA 1, HBD 2, PSA 36.02, QED 0.64
Compound (SMILES): OC1(C(F)(F)F)c2[nH]c3cc(Cl)c(Cl)cc3c2CCC1(F)F
InChIKey: VSYXPEOPYUZLMW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.11, ALogP 4.81, HBA 1, HBD 2, PSA 36.02, QED 0.65
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)cc(Cl)c(Cl)c21
InChIKey: ZMCLYZWHCWDGQL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.57, ALogP 5.21, HBA 1, HBD 2, PSA 36.02, QED 0.62
Compound (SMILES): CC1CCc2c([nH]c3ccc(Cl)c(Cl)c23)C1(O)C(F)(F)F
InChIKey: FFLPEQIVXOVSGF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.16, ALogP 4.81, HBA 1, HBD 2, PSA 36.02, QED 0.71
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1cc(Cl)c(Cl)c(Cl)c21
InChIKey: QGJJANJFBJTWCT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.57, ALogP 5.21, HBA 1, HBD 2, PSA 36.02, QED 0.62
Compound (SMILES): OC1(C(F)(F)F)CCCc2c1[nH]c1c(Cl)c(Cl)ccc21
InChIKey: VAQQPYHQQCGPMC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.13, ALogP 4.56, HBA 1, HBD 2, PSA 36.02, QED 0.73
Compound (SMILES): CC1CC(C(F)(F)F)c2c([nH]c3cc(Cl)c(Cl)cc23)C1O
InChIKey: GBUNMTKFVRTLSV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Biological Assay: In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compounds of this invention are shown to demonstrate significant affinity for the androgen receptor. The assay was performed as specified by the manufacturer (Invitrogen, Madison, Wis.). Briefly, 1 ul of 10 mM compound was added to 500 ul of AR screening buffer in a 1.5 ml eppendorf tube to make a 2x10-5M stock. 10-fold serial dilutions of the test compounds were prepared ranging in concentration from 10-5M to 10-12M. Each dilution was added in triplicate to a black 384-microtiter plate. The test compounds will be diluted 2-fold in the final reaction. 2xAR-Fluormone complex was prepared with 2 nM Flourmone AL Green and 30 nM AR. 25 ul of 2x complex was aliquoted to each reaction well, such that the final reaction volume was 50 ul per well. The plate was sealed with a foil cover and incubated in the dark at room temperature.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.16, ALogP 5.19, HBA 1, HBD 2, PSA 36.02, QED 0.68