lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1CCN(C(=O)C2CC2c2ccccc2)CC1
InChIKey: FHGXMOHTTKRNRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 272.39, ALogP 2.34, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C([C@H]1CC1c1cccc(N2CCCC2=O)c1)N1CCN(C2CCC2)CC1
InChIKey: XAGDIZMJFDFBJY-ANYOKISRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 367.49, ALogP 2.61, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): NC(=O)c1cccc(C2CC2C(=O)N2CCN(C3CCC3)CC2)c1
InChIKey: FKFVDFPNTZKTDS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Guanosine 5'-O-(3-[35S]thio)triphosphate [GTP gamma S] Binding Assay: A GTP gamma S binding assay can be used to investigate antagonist properties of compounds in CHO cells (Chinese Hamster Ovary) transfected with human Histamine H3 receptor (hH3R). Membranes from CHO cells expressing hH3R (10 ug/well) are diluted in GTP gamma S assay buffer (20 mM Hepes, 10 mM MgCl2, 100 mM NaCl, pH 7.4) and preincubated with saponine (3 ug/ml), GDP (10 uM) and PVT-WGA SPA beads (125 ug/well) (Amersham) for 30 minutes. To determine antagonist activity, (R)-methyl histamine (30 nM) is added in 96 well SPA plate with [35S]GTP gamma S (0.2 nM) and various concentration of H3R antagonists. The GTP gamma S binding assay is started with addition of the mixture membrane/saponine/GDP and incubated for 90 minutes at room temperature. The amount of bound [35S]GTP gamma S is determined by using the MicroBeta Trilux counter (PerkinElmer). The percentage of [35S]GTP gamma S bound in each sample is calculated as a percentage of that bound control sample.
Measurement: IC50 = 6.193 nM (pChEMBL 8.210000038146973)
Descriptors: MW 327.43, ALogP 1.59, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): O=C(C1CC1c1cccc(N2CCCC2=O)c1)N1CCN(C2CCC2)CC1
InChIKey: XAGDIZMJFDFBJY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Guanosine 5'-O-(3-[35S]thio)triphosphate [GTP gamma S] Binding Assay: A GTP gamma S binding assay can be used to investigate antagonist properties of compounds in CHO cells (Chinese Hamster Ovary) transfected with human Histamine H3 receptor (hH3R). Membranes from CHO cells expressing hH3R (10 ug/well) are diluted in GTP gamma S assay buffer (20 mM Hepes, 10 mM MgCl2, 100 mM NaCl, pH 7.4) and preincubated with saponine (3 ug/ml), GDP (10 uM) and PVT-WGA SPA beads (125 ug/well) (Amersham) for 30 minutes. To determine antagonist activity, (R)-methyl histamine (30 nM) is added in 96 well SPA plate with [35S]GTP gamma S (0.2 nM) and various concentration of H3R antagonists. The GTP gamma S binding assay is started with addition of the mixture membrane/saponine/GDP and incubated for 90 minutes at room temperature. The amount of bound [35S]GTP gamma S is determined by using the MicroBeta Trilux counter (PerkinElmer). The percentage of [35S]GTP gamma S bound in each sample is calculated as a percentage of that bound control sample.
Measurement: IC50 = 11.64 nM (pChEMBL 7.929999828338623)
Descriptors: MW 367.49, ALogP 2.61, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): O=C(C1CC1c1cccc(N2CCCCC2=O)c1)N1CCN(C2CCC2)CC1
InChIKey: GOTOYADHTXKQLS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Guanosine 5'-O-(3-[35S]thio)triphosphate [GTP gamma S] Binding Assay: A GTP gamma S binding assay can be used to investigate antagonist properties of compounds in CHO cells (Chinese Hamster Ovary) transfected with human Histamine H3 receptor (hH3R). Membranes from CHO cells expressing hH3R (10 ug/well) are diluted in GTP gamma S assay buffer (20 mM Hepes, 10 mM MgCl2, 100 mM NaCl, pH 7.4) and preincubated with saponine (3 ug/ml), GDP (10 uM) and PVT-WGA SPA beads (125 ug/well) (Amersham) for 30 minutes. To determine antagonist activity, (R)-methyl histamine (30 nM) is added in 96 well SPA plate with [35S]GTP gamma S (0.2 nM) and various concentration of H3R antagonists. The GTP gamma S binding assay is started with addition of the mixture membrane/saponine/GDP and incubated for 90 minutes at room temperature. The amount of bound [35S]GTP gamma S is determined by using the MicroBeta Trilux counter (PerkinElmer). The percentage of [35S]GTP gamma S bound in each sample is calculated as a percentage of that bound control sample.
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 381.52, ALogP 3, HBA 3, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): NC(=O)c1ccc(C2CC2C(=O)N2CCN(C3CCC3)CC2)cc1
InChIKey: VCQZCDSEWSFTPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: SPA Assay: The H3 binding assay was/can be used to evaluate the ability of at least one compound in accordance with formula I, Ia, Ib, and/or Ic to inhibit [3H]-N-α-methylhistamine binding to CHO-K1 membranes expressing human histamine H3 receptors (full-length H3, the most prevalent brain isoform 445). In 200 μl 96-well SPA format, human H3 membranes (12.5 μg protein/well) and 1.4 nM [3H]-N-α-methylhistamine were/can be incubated with at least one compound in accordance with formula I, Ia, Ib, and/or Ic for 1.5 hrs to determine percent effect with respect to total (1% DMSO) and non-specific binding (10 μM imetit). Reproducibility of the assay is such that IC50 curves can be generated in singlicate.
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 327.43, ALogP 1.59, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): CC(C)N1CCN(C(=O)C2CC2c2cnn(C)c2)CC1
InChIKey: OEJPPFBXSAOLTO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Guanosine 5'-O-(3-[35S]thio)triphosphate [GTP gamma S] Binding Assay: A GTP gamma S binding assay can be used to investigate antagonist properties of compounds in CHO cells (Chinese Hamster Ovary) transfected with human Histamine H3 receptor (hH3R). Membranes from CHO cells expressing hH3R (10 ug/well) are diluted in GTP gamma S assay buffer (20 mM Hepes, 10 mM MgCl2, 100 mM NaCl, pH 7.4) and preincubated with saponine (3 ug/ml), GDP (10 uM) and PVT-WGA SPA beads (125 ug/well) (Amersham) for 30 minutes. To determine antagonist activity, (R)-methyl histamine (30 nM) is added in 96 well SPA plate with [35S]GTP gamma S (0.2 nM) and various concentration of H3R antagonists. The GTP gamma S binding assay is started with addition of the mixture membrane/saponine/GDP and incubated for 90 minutes at room temperature. The amount of bound [35S]GTP gamma S is determined by using the MicroBeta Trilux counter (PerkinElmer). The percentage of [35S]GTP gamma S bound in each sample is calculated as a percentage of that bound control sample.
Measurement: IC50 = 127.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 276.38, ALogP 1.08, HBA 4, HBD 0, PSA 41.37, QED 0.83
Compound (SMILES): O=C([C@H]1CC1c1ccc(-c2cncnc2)cc1)N1CCN(C2CCC2)CC1
InChIKey: LBBNKTXKCLISAN-LBAQZLPGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Guanosine 5'-O-(3-[35S]thio)triphosphate [GTP gamma S] Binding Assay: A GTP gamma S binding assay can be used to investigate antagonist properties of compounds in CHO cells (Chinese Hamster Ovary) transfected with human Histamine H3 receptor (hH3R). Membranes from CHO cells expressing hH3R (10 ug/well) are diluted in GTP gamma S assay buffer (20 mM Hepes, 10 mM MgCl2, 100 mM NaCl, pH 7.4) and preincubated with saponine (3 ug/ml), GDP (10 uM) and PVT-WGA SPA beads (125 ug/well) (Amersham) for 30 minutes. To determine antagonist activity, (R)-methyl histamine (30 nM) is added in 96 well SPA plate with [35S]GTP gamma S (0.2 nM) and various concentration of H3R antagonists. The GTP gamma S binding assay is started with addition of the mixture membrane/saponine/GDP and incubated for 90 minutes at room temperature. The amount of bound [35S]GTP gamma S is determined by using the MicroBeta Trilux counter (PerkinElmer). The percentage of [35S]GTP gamma S bound in each sample is calculated as a percentage of that bound control sample.
Measurement: IC50 = 20.24 nM (pChEMBL 7.690000057220459)
Descriptors: MW 362.48, ALogP 2.94, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): [C-]#[N+]c1ccc2ncc(C(=O)c3ccc(C(=O)N(CC)C4CCCCC4)cc3)n2c1
InChIKey: LCPHQBYSMJYKTG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.48, ALogP 4.91, HBA 4, HBD 0, PSA 59.04, QED 0.45
Compound (SMILES): CCN(C(=O)c1ccc(C(=O)c2cnc3ccc(Br)cn23)cc1)C1CCCCC1
InChIKey: PICURCPPZHMBQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 454.37, ALogP 5.12, HBA 4, HBD 0, PSA 54.68, QED 0.5
Compound (SMILES): CCN(C(=O)c1ccc(C(=O)c2cnc3ccccn23)nc1)C1CCCCC1
InChIKey: ILFJGLLPZRFLET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.46, ALogP 3.76, HBA 5, HBD 0, PSA 67.57, QED 0.64
Compound (SMILES): CCN(C(=O)c1ccc(C(=O)c2cnc3ccc(F)cn23)cc1Cl)C1CCCCC1
InChIKey: RZGFKTRVOUYQQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 427.91, ALogP 5.15, HBA 4, HBD 0, PSA 54.68, QED 0.53
Compound (SMILES): Nc1cc(C(=O)N2CCCCCC2)ccc1C(=O)c1cnc2ccc(F)cn12
InChIKey: GVQJFUYQVZPPBR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 380.42, ALogP 3.3, HBA 5, HBD 1, PSA 80.7, QED 0.56
Compound (SMILES): O=C(c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1)c1cnc2ccccn12
InChIKey: DACZXRLASUCKDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 429.56, ALogP 5.67, HBA 4, HBD 0, PSA 54.68, QED 0.49
Compound (SMILES): CCN(C(=O)c1ccc(C(=O)c2cnc3ccccn23)cc1)c1ccccc1
InChIKey: MOOIKZDVFDZDQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 369.42, ALogP 4.23, HBA 4, HBD 0, PSA 54.68, QED 0.49
Compound (SMILES): O=C(c1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cnc2ccccn12
InChIKey: DIONXHCXPVUSIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.44, ALogP 4.16, HBA 4, HBD 0, PSA 54.68, QED 0.5
Compound (SMILES): Cn1nc(-c2cnc3ccc(F)cn23)c2ccc(C(=O)N3CCCCCC3)cc21
InChIKey: UHHQVFISQIWHNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.45, ALogP 4.04, HBA 5, HBD 0, PSA 55.43, QED 0.52
Compound (SMILES): Cn1nc(-c2cnc3ccc(C(F)(F)F)cn23)c2ccc(C(=O)N3CCCCCC3)cc21
InChIKey: QJVANQWLCDXXMG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 441.46, ALogP 4.92, HBA 5, HBD 0, PSA 55.43, QED 0.44
Compound (SMILES): Cn1nc(-c2cnc3ccc(F)cn23)c2ccc(C(=O)N3CCCCCCC3)cc21
InChIKey: LNFQZISFKWDTLB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.48, ALogP 4.43, HBA 5, HBD 0, PSA 55.43, QED 0.5
Compound (SMILES): O=C(c1ccc2c(-c3cnc4ccc(F)cn34)nn(Cc3ccccc3)c2c1)N1CCCCCC1
InChIKey: QOVYCZMAVLCEJF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.55, ALogP 5.55, HBA 5, HBD 0, PSA 55.43, QED 0.35
Compound (SMILES): CN1CCN(C(=O)n2nc(-c3cnc4ccc(F)cn34)c3ccc(C(=O)N4CCCCCC4)cc32)CC1
InChIKey: SZQAEQZORIFLTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 503.58, ALogP 3.72, HBA 7, HBD 0, PSA 78.98, QED 0.42
Compound (SMILES): [C-]#[N+]c1ccc2ncc(-c3noc4cc(C(=O)N5CCOCC5)ccc34)n2c1
InChIKey: IXNICTFAAMRHNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 373.37, ALogP 3.17, HBA 6, HBD 0, PSA 77.23, QED 0.5
Compound (SMILES): CCN(C(=O)c1ccc2nc(-c3cnc4ccccn34)oc2c1)C1CCCCC1
InChIKey: ANKXUVKUUKWNJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 388.47, ALogP 4.94, HBA 5, HBD 0, PSA 63.64, QED 0.5
Compound (SMILES): O=C(c1ccc2c(c1)nnn2-c1cnc2ccc(F)cn12)N1CCCCCC1
InChIKey: URNCSWGGFSAWPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 378.41, ALogP 3.22, HBA 6, HBD 0, PSA 68.32, QED 0.54
Compound (SMILES): O=C(c1ccc2c(-c3cnc4ccc(F)cn34)c[nH]c2c1)N1CCCCCC1
InChIKey: OYFDSVYUUABMAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.44, ALogP 4.64, HBA 3, HBD 1, PSA 53.4, QED 0.55
Compound (SMILES): Nc1nc(-c2cnc3ccc(F)cn23)c2ccc(C(=O)N3CCCCCC3)cc2n1
InChIKey: KAUYYUTZOLDHOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.45, ALogP 3.68, HBA 6, HBD 1, PSA 89.41, QED 0.55
Compound (SMILES): CCN(C(=O)c1ccc(C(=O)c2cnc3ccc(Cl)nn23)cc1)C1CCCCC1
InChIKey: WURNROSIJDLPMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitro binding assay developed based on the technology described in the patent WO 98/55873. This assay was developed from hA2A receptor that was fused at its amino terminal domain to Green Fluorescent Protein (GFP) and stably expressed in HEK cells. The probe used is a dyed ligand derived from the non-selective CGS15943. For the FRET-binding experiment, HEK GFP-A2A stable cell line was seeded onto poly-D-lysine precoated black-walled 96-well plates in normal growth media (0.7 105 cells per well). After 24 hours of culture at 37Â° C., the cell media was removed and cells were washed. The tested compounds were applied on cells by the FLIPRTETRAÂ® (Molecular DevicesÂ®) and incubated for 10 minutes prior to addition of the dyed probe. When a drug interacts with the receptor, the FRET signal measured by the variation of GFP fluorescence at 510 nm is disrupted. The time curves of ligand binding were recorded during 1000 seconds.
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.91, ALogP 4.41, HBA 5, HBD 0, PSA 67.57, QED 0.58
Compound (SMILES): O=C1N(c2ccnc(Cl)c2)CCN1c1cnccc1C1CC1
InChIKey: QHIQLVPUVUOZHY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition Assay: Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistry, (1999) 267, 319-330). The conversion of 17-alpha -hydroxy pregnenolone to Dehydroepiandrosterone is accompanied by the release of acetic acid. In the Cyp17 lyase assay, 17-alpha -hydroxy pregnenolone labeled with tritium (3H) at position 21 is used as the substrate. Chloroform extraction removes the radioactive steroids and acetic acid is taken into aqueous layer. The tritiated acetic acid released in the assay thus extracted is quantified to determine the enzyme activity.Initial buffer conditions were, 50 mM Phosphate buffer, pH 7.5 was used as the starting buffer for Cyp17 lyase activity based on the data published in US patent publication No. US2004/0198773 A1. This buffer was found to be suitable for regular Cyp17 lyase assay. Human Cyp 17 gene was cloned and expressed in Adenoviral expression system in A549 cell lines.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 314.78, ALogP 3.45, HBA 3, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): O=C1N(c2ccnc(C(F)(F)F)c2)CCN1c1cnccc1C1CC1
InChIKey: BKDZEIPQCCUPML-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistry, (1999) 267, 319-330). The conversion of 17-alpha -hydroxy pregnenolone to Dehydroepiandrosterone is accompanied by the release of acetic acid. In the Cyp17 lyase assay, 17-alpha -hydroxy pregnenolone labeled with tritium (3H) at position 21 is used as the substrate. Chloroform extraction removes the radioactive steroids and acetic acid is taken into aqueous layer. The tritiated acetic acid released in the assay thus extracted is quantified to determine the enzyme activity.Initial buffer conditions were, 50 mM Phosphate buffer, pH 7.5 was used as the starting buffer for Cyp17 lyase activity based on the data published in US patent publication No. US2004/0198773 A1. This buffer was found to be suitable for regular Cyp17 lyase assay. Human Cyp 17 gene was cloned and expressed in Adenoviral expression system in A549 cell lines.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 348.33, ALogP 3.82, HBA 3, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): O=C1N(c2ccc3ccccc3c2)CCN1c1cnccc1C1CC1
InChIKey: CLXFWWUVAHRQGQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistry, (1999) 267, 319-330). The conversion of 17-alpha -hydroxy pregnenolone to Dehydroepiandrosterone is accompanied by the release of acetic acid. In the Cyp17 lyase assay, 17-alpha -hydroxy pregnenolone labeled with tritium (3H) at position 21 is used as the substrate. Chloroform extraction removes the radioactive steroids and acetic acid is taken into aqueous layer. The tritiated acetic acid released in the assay thus extracted is quantified to determine the enzyme activity.Initial buffer conditions were, 50 mM Phosphate buffer, pH 7.5 was used as the starting buffer for Cyp17 lyase activity based on the data published in US patent publication No. US2004/0198773 A1. This buffer was found to be suitable for regular Cyp17 lyase assay. Human Cyp 17 gene was cloned and expressed in Adenoviral expression system in A549 cell lines.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.4, ALogP 4.56, HBA 2, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): O=C1N(c2ccc3sccc3c2)CCN1c1cnccc1C1CC1
InChIKey: LPQRINAMYYYWHA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistry, (1999) 267, 319-330). The conversion of 17-alpha -hydroxy pregnenolone to Dehydroepiandrosterone is accompanied by the release of acetic acid. In the Cyp17 lyase assay, 17-alpha -hydroxy pregnenolone labeled with tritium (3H) at position 21 is used as the substrate. Chloroform extraction removes the radioactive steroids and acetic acid is taken into aqueous layer. The tritiated acetic acid released in the assay thus extracted is quantified to determine the enzyme activity.Initial buffer conditions were, 50 mM Phosphate buffer, pH 7.5 was used as the starting buffer for Cyp17 lyase activity based on the data published in US patent publication No. US2004/0198773 A1. This buffer was found to be suitable for regular Cyp17 lyase assay. Human Cyp 17 gene was cloned and expressed in Adenoviral expression system in A549 cell lines.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.43, ALogP 4.62, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): O=C1N(c2cccc(C(F)(F)F)c2)CCN1c1cnccc1C1CC1
InChIKey: CUTNGEIQLOZHNS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistry, (1999) 267, 319-330). The conversion of 17-alpha -hydroxy pregnenolone to Dehydroepiandrosterone is accompanied by the release of acetic acid. In the Cyp17 lyase assay, 17-alpha -hydroxy pregnenolone labeled with tritium (3H) at position 21 is used as the substrate. Chloroform extraction removes the radioactive steroids and acetic acid is taken into aqueous layer. The tritiated acetic acid released in the assay thus extracted is quantified to determine the enzyme activity.Initial buffer conditions were, 50 mM Phosphate buffer, pH 7.5 was used as the starting buffer for Cyp17 lyase activity based on the data published in US patent publication No. US2004/0198773 A1. This buffer was found to be suitable for regular Cyp17 lyase assay. Human Cyp 17 gene was cloned and expressed in Adenoviral expression system in A549 cell lines.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 347.34, ALogP 4.42, HBA 2, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=C1N(c2cc3ccccc3s2)CCN1c1cnccc1C1CC1
InChIKey: JOSZQSQDEZFKGH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistry, (1999) 267, 319-330). The conversion of 17-alpha -hydroxy pregnenolone to Dehydroepiandrosterone is accompanied by the release of acetic acid. In the Cyp17 lyase assay, 17-alpha -hydroxy pregnenolone labeled with tritium (3H) at position 21 is used as the substrate. Chloroform extraction removes the radioactive steroids and acetic acid is taken into aqueous layer. The tritiated acetic acid released in the assay thus extracted is quantified to determine the enzyme activity.Initial buffer conditions were, 50 mM Phosphate buffer, pH 7.5 was used as the starting buffer for Cyp17 lyase activity based on the data published in US patent publication No. US2004/0198773 A1. This buffer was found to be suitable for regular Cyp17 lyase assay. Human Cyp 17 gene was cloned and expressed in Adenoviral expression system in A549 cell lines.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.43, ALogP 4.62, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Cc1nc(Cl)cc(N2CCN(c3cnccc3C3CC3)C2=O)n1
InChIKey: WOOIOWWFYANQSE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistry, (1999) 267, 319-330). The conversion of 17-alpha -hydroxy pregnenolone to Dehydroepiandrosterone is accompanied by the release of acetic acid. In the Cyp17 lyase assay, 17-alpha -hydroxy pregnenolone labeled with tritium (3H) at position 21 is used as the substrate. Chloroform extraction removes the radioactive steroids and acetic acid is taken into aqueous layer. The tritiated acetic acid released in the assay thus extracted is quantified to determine the enzyme activity.Initial buffer conditions were, 50 mM Phosphate buffer, pH 7.5 was used as the starting buffer for Cyp17 lyase activity based on the data published in US patent publication No. US2004/0198773 A1. This buffer was found to be suitable for regular Cyp17 lyase assay. Human Cyp 17 gene was cloned and expressed in Adenoviral expression system in A549 cell lines.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.79, ALogP 3.16, HBA 4, HBD 0, PSA 62.22, QED 0.81
Compound (SMILES): O=C1N(c2cc(C(F)(F)F)ccn2)CCN1c1cnccc1C1CC1
InChIKey: FLXFOMXNLJRMFW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistry, (1999) 267, 319-330). The conversion of 17-alpha -hydroxy pregnenolone to Dehydroepiandrosterone is accompanied by the release of acetic acid. In the Cyp17 lyase assay, 17-alpha -hydroxy pregnenolone labeled with tritium (3H) at position 21 is used as the substrate. Chloroform extraction removes the radioactive steroids and acetic acid is taken into aqueous layer. The tritiated acetic acid released in the assay thus extracted is quantified to determine the enzyme activity.Initial buffer conditions were, 50 mM Phosphate buffer, pH 7.5 was used as the starting buffer for Cyp17 lyase activity based on the data published in US patent publication No. US2004/0198773 A1. This buffer was found to be suitable for regular Cyp17 lyase assay. Human Cyp 17 gene was cloned and expressed in Adenoviral expression system in A549 cell lines.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 348.33, ALogP 3.82, HBA 3, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COc1cc(N2CCN(c3cnccc3C3CC3)C2=O)ccn1
InChIKey: PNHAORYXCSBTBY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistry, (1999) 267, 319-330). The conversion of 17-alpha -hydroxy pregnenolone to Dehydroepiandrosterone is accompanied by the release of acetic acid. In the Cyp17 lyase assay, 17-alpha -hydroxy pregnenolone labeled with tritium (3H) at position 21 is used as the substrate. Chloroform extraction removes the radioactive steroids and acetic acid is taken into aqueous layer. The tritiated acetic acid released in the assay thus extracted is quantified to determine the enzyme activity.Initial buffer conditions were, 50 mM Phosphate buffer, pH 7.5 was used as the starting buffer for Cyp17 lyase activity based on the data published in US patent publication No. US2004/0198773 A1. This buffer was found to be suitable for regular Cyp17 lyase assay. Human Cyp 17 gene was cloned and expressed in Adenoviral expression system in A549 cell lines.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 310.36, ALogP 2.81, HBA 4, HBD 0, PSA 58.56, QED 0.87
Compound (SMILES): O=C1N(c2cc(Cl)ncn2)CCN1c1cnccc1C1CC1
InChIKey: UYVBLLNHMFATNQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition Assay: Assay method was adopted from a published protocol with some modifications to suit our requirements (Dmitry N Grigoryev et al, Analytical Biochemistry, (1999) 267, 319-330). The conversion of 17-alpha -hydroxy pregnenolone to Dehydroepiandrosterone is accompanied by the release of acetic acid. In the Cyp17 lyase assay, 17-alpha -hydroxy pregnenolone labeled with tritium (3H) at position 21 is used as the substrate. Chloroform extraction removes the radioactive steroids and acetic acid is taken into aqueous layer. The tritiated acetic acid released in the assay thus extracted is quantified to determine the enzyme activity.Initial buffer conditions were, 50 mM Phosphate buffer, pH 7.5 was used as the starting buffer for Cyp17 lyase activity based on the data published in US patent publication No. US2004/0198773 A1. This buffer was found to be suitable for regular Cyp17 lyase assay. Human Cyp 17 gene was cloned and expressed in Adenoviral expression system in A549 cell lines.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 315.76, ALogP 2.85, HBA 4, HBD 0, PSA 62.22, QED 0.82