lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1)N1CCN(c2nccs2)CC1
InChIKey: HIJXAWSRTHSZGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 502.64, ALogP 3.61, HBA 8, HBD 0, PSA 68.95, QED 0.4
Compound (SMILES): COc1cccnc1N1CCC(NC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)CC1
InChIKey: NUIGHKXXFRPUQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 540.67, ALogP 3.99, HBA 8, HBD 1, PSA 86.97, QED 0.36
Compound (SMILES): CN(Cc1ccccn1)C(=O)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIKey: JUHQRDJLVVSGKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.56, ALogP 3.86, HBA 6, HBD 0, PSA 65.71, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1
InChIKey: HPURDCLYNFCGMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 470.57, ALogP 4.13, HBA 6, HBD 1, PSA 70.84, QED 0.42
Compound (SMILES): O=C(NC1(c2ccccn2)CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIKey: KHASMTXBVQUBQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 467.57, ALogP 4.01, HBA 6, HBD 1, PSA 74.5, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)cc1
InChIKey: IFHAHZILAKZVRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 470.57, ALogP 4.13, HBA 6, HBD 1, PSA 70.84, QED 0.42
Compound (SMILES): Cc1ccnc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)n1
InChIKey: TYRJMRWNDANHBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.58, ALogP 3.26, HBA 7, HBD 1, PSA 87.39, QED 0.42
Compound (SMILES): Cn1cnc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1
InChIKey: DSUAZJYMKNDROE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Cricetulus griseus
UniProt: P46636
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.57, ALogP 2.9, HBA 7, HBD 1, PSA 79.43, QED 0.44
Compound (SMILES): O=C(NCC1CCOCC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIKey: HXHWHRCDMIUTPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3I1B6
Assay: Inhibition Assay: Assays that were used to measure affinity of the compounds of the present invention for 5-HT1A and 5-HT1B receptors are described in J. Recept Signal Transduct. Res. 22:483-495 (2002) and Naunyn-Schmiedeberg's Arch Pharmacol. 356:328-334 (1997) and incorporated by reference herein. These assays were be used with some modifications:For the binding assay stably transfected chinese hamster ovary (CHO) cell lines expressing 5-HT1A receptors or 5-HT1B receptors were harvested by centrifugation at 300x g for 10 min and resuspended in 10 mM Tris-HCl, 5 mM EDTA at pH 7.4. The cells were pooled, recentrifuged and resuspended before homogenisation using a Dounce homogeniser ("type B"). Cell membranes were centrifuged at 48 000x g for 10 min and then resuspended in harvesting buffer using an Ultra-Turrax T8 (IKA Labortechnik, Germany), aliquots were stored frozen in -70 C.Frozen membrane preparations were thawed, homogenized with an Ultra-Turrax and mixed with SPA beads.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 448.57, ALogP 3.35, HBA 6, HBD 1, PSA 70.84, QED 0.6
Compound (SMILES): COCCc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C
InChIKey: BHJVEEXWNLSRAO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 542.55, ALogP 2.98, HBA 8, HBD 1, PSA 103.93, QED 0.32
Compound (SMILES): Cn1c(CF)nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21
InChIKey: XQLLZNAWVOLYRB-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 516.48, ALogP 3.26, HBA 7, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): CN(C)Cc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C
InChIKey: DFYZJGHVQXRCDQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.56, ALogP 2.85, HBA 8, HBD 1, PSA 97.94, QED 0.33
Compound (SMILES): Cn1c(CCO)nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21
InChIKey: CVEMWDLQBJGLSR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 528.52, ALogP 2.32, HBA 8, HBD 2, PSA 114.93, QED 0.33
Compound (SMILES): Cn1c(-c2ccccc2)nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21
InChIKey: CBFBQMBEPLMALN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 560.56, ALogP 4.45, HBA 7, HBD 1, PSA 94.7, QED 0.31
Compound (SMILES): CCc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C
InChIKey: RWVNUKZXSSWRDK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.52, ALogP 3.35, HBA 7, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): COc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C
InChIKey: LHVVAPRYQXNBCV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 514.49, ALogP 2.79, HBA 8, HBD 1, PSA 103.93, QED 0.36
Compound (SMILES): COCc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C
InChIKey: ZNMGPYXDVUJLHZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 528.52, ALogP 2.93, HBA 8, HBD 1, PSA 103.93, QED 0.34
Compound (SMILES): CN(C)CCCc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C
InChIKey: VFGIDIHUGCLMAY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 569.62, ALogP 3.28, HBA 8, HBD 1, PSA 97.94, QED 0.29
Compound (SMILES): CN(C)CCc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C
InChIKey: JUEORSSBWVMLPJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal end to His6 is isolated from baculovirus-infected insect cells. Purified enzyme may be obtained for example from the University of Dundee, Scotland. The following components are combined in a well of a 96-well round-based dish (Greiner bio-one, No. 650101):  1. 15 uL of compound to be tested in varying concentrations (e.g. starting at 10 uM, and diluted in steps of 1:5) in APT buffer (50 mM Tris/Cl pH7.5; 0.05% beta -mercaptoethanol; 10 mM Mg-acetate; 0.0166% Tween 20; 3.33% DMSO)  2. 15 uL His6-PDK1 (aa 52-556) 3.33 ng/well) and PDKtide (KTFCGTPEYLAPEVRRE PRILSEEEQEMFRDFDYIADWC), synthesised by Pepceuticals Limited, Nottingham, United Kingdom; 25 uM final concentration); His6-PDK1 and PDKtide are together diluted accordingly in assay buffer (50 mM tris pH 7.5, 0.05% beta -mercaptoethanol, 10 mM Mg-acetate); PDKtide is present in this mixture as an 83.3 uM solution.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.59, ALogP 2.89, HBA 8, HBD 1, PSA 97.94, QED 0.31
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(Br)ccc1OC[C@@H]1CCCN1C
InChIKey: RPSJSJZDPRLONT-RHGYLGJDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.53, ALogP 5.48, HBA 5, HBD 0, PSA 46.83, QED 0.52
Compound (SMILES): CCCCn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(Cl)ccc1OCC(N)=O
InChIKey: LFVMBZLELINMSN-NMWGTECJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 423.97, ALogP 3.91, HBA 5, HBD 1, PSA 86.68, QED 0.73
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OCc1ccco1
InChIKey: YDAZFURDNJJCIQ-SLMZUGIISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 480.55, ALogP 6.44, HBA 5, HBD 0, PSA 56.73, QED 0.41
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(Cl)ccc1OCC1CCO1
InChIKey: WSWPDLXVTSTZJL-FLFQWRMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.01, ALogP 5.07, HBA 5, HBD 0, PSA 52.82, QED 0.64
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OC[C@@H]1CCCN1C
InChIKey: NFTFWSLSMSFYSP-USAHCJTHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.63, ALogP 5.74, HBA 5, HBD 0, PSA 46.83, QED 0.51
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OCCn1ccnc1
InChIKey: ULHHCDBTCSWUKI-IADYIPOJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.58, ALogP 5.54, HBA 6, HBD 0, PSA 61.41, QED 0.43
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OCCN1CCCC1
InChIKey: DYKNIKNRZUKUIO-FAJYDZGRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.63, ALogP 5.74, HBA 5, HBD 0, PSA 46.83, QED 0.49
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OCC1CCOC1
InChIKey: ZEHJGCBVTIGROP-SLMZUGIISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 484.58, ALogP 5.68, HBA 5, HBD 0, PSA 52.82, QED 0.53
Compound (SMILES): CCCCn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OC[C@@H]1CCCN1C
InChIKey: CJYQFKUWCZJAHS-USAHCJTHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 497.63, ALogP 5.88, HBA 5, HBD 0, PSA 46.83, QED 0.48
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1ccccc1OC[C@@H]1CCCN1C
InChIKey: TZJMIWGILFDCDX-AIUXHPFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 429.63, ALogP 4.72, HBA 5, HBD 0, PSA 46.83, QED 0.67
Compound (SMILES): CN1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1CC1(O)CCC1
InChIKey: BVGSIPRPKQOJOD-IGDUMRHHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 525.64, ALogP 5, HBA 6, HBD 1, PSA 67.06, QED 0.58
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OC[C@@H]1CCN1C
InChIKey: YVLZNTNTUCEXCB-BXLNZEQQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 483.6, ALogP 5.35, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1O[C@H]1CCN(C)C1
InChIKey: ZZCMFVIPUWGVPI-BXLNZEQQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.6, ALogP 5.35, HBA 5, HBD 0, PSA 46.83, QED 0.58
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1OC[C@@H]1CCN1
InChIKey: NQRONVULFWEDBS-DOGFXQGNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.57, ALogP 5, HBA 5, HBD 1, PSA 55.62, QED 0.65
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(Cl)ccc1OC1CC1
InChIKey: MMCFMEPPWLMNNA-ATJXCDBQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 406.98, ALogP 5.44, HBA 4, HBD 0, PSA 43.59, QED 0.66
Compound (SMILES): CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C#N)ccc1OC1CCC1
InChIKey: HWNSLBVHLLZKAP-LVWGJNHUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.57, ALogP 5.05, HBA 5, HBD 0, PSA 67.38, QED 0.69
Compound (SMILES): CC(C)(C)c1cn(CCC(F)(F)F)/c(=N/C(=O)c2cc(C#N)ccc2OC2CCC2)s1
InChIKey: YZAGAKKIFVEGNI-OOAXWGSJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 451.51, ALogP 5.34, HBA 5, HBD 0, PSA 67.38, QED 0.62
Compound (SMILES): CC(=O)OCCOc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1CC(C)C
InChIKey: IGIFAIWZOBJNJS-MEFGMAGPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assays: The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for binding to CB2 relative to CB1 receptors.HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 210 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.56, ALogP 5.2, HBA 6, HBD 0, PSA 69.89, QED 0.4