lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ncc(C(F)(F)F)cc2Cl)C1
InChIKey: JBPYSYZBMRCRBM-KIYOEGMUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 543.03, ALogP 3.89, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C#N)ccc2C(F)(F)F)C1
InChIKey: UQNIMNLVIUOOGI-BHDKNMHBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 532.61, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.62
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIKey: QELWCJHQXZKJEY-XXXJXAHKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 532.61, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.62
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(Cl)c(Cl)c2)C1
InChIKey: GPWREIAVSOYARW-RVBOJQKWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 508.49, ALogP 4.13, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: NDFZFLXFPXNWIR-RVBOJQKWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 542.04, ALogP 4.49, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(Cl)c(C#N)c2)C1
InChIKey: LPLKMCDXZLNWBC-XXXJXAHKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.06, ALogP 3.34, HBA 6, HBD 1, PSA 77.83, QED 0.67
Compound (SMILES): N#Cc1ccc(C(F)(F)F)cc1N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]12CCC[C@@H]1C[C@@H](N1CCC(c3ccccc3)CC1)C2
InChIKey: NPHOVOIBSSEVRR-XDNGOLROSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 562.68, ALogP 6.2, HBA 4, HBD 0, PSA 50.58, QED 0.45
Compound (SMILES): O=C(N1C[C@@H]2C[C@H]1CN2c1cc(C(F)(F)F)ccn1)[C@@]12CCC[C@@H]1C[C@@H](N1CCC(c3ccccc3)CC1)C2
InChIKey: HIRGLWUBWALBPY-YXDMQEJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 538.66, ALogP 5.72, HBA 4, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIKey: WHTFFLUECZKSJK-WWYIOMCUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 575.59, ALogP 4.86, HBA 5, HBD 1, PSA 54.04, QED 0.51
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: VVWPLOIIEPCGMY-MSRWEFABSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 556.07, ALogP 4.83, HBA 5, HBD 0, PSA 45.25, QED 0.52
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIKey: ABWDLWYDMCTIDD-BBVXKGOHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 589.62, ALogP 5.2, HBA 5, HBD 0, PSA 45.25, QED 0.44
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccc2C#N)C1
InChIKey: YPOAJRQGQGCJMH-LYDKOJGMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 546.63, ALogP 4.05, HBA 6, HBD 0, PSA 69.04, QED 0.56
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N(C)[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)c(C(F)(F)F)c2)C1
InChIKey: SXWDBLZCCQOLDG-HFKTXZBDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 546.63, ALogP 4.05, HBA 6, HBD 0, PSA 69.04, QED 0.56
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)C1
InChIKey: MQMJOHLMFHVIKV-YPPVKOAUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 463.62, ALogP 2.55, HBA 6, HBD 1, PSA 80.34, QED 0.69
Compound (SMILES): C[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccn2)C1
InChIKey: PQOVWDIJLRLJSN-DCUJPTIUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.59, ALogP 3.85, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): C[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccn2)C1
InChIKey: PQOVWDIJLRLJSN-QQUJBQMPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 492.59, ALogP 3.85, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): C[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccn2)C1
InChIKey: PQOVWDIJLRLJSN-VVBYYNAWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 492.59, ALogP 3.85, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CC[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccn2)C1
InChIKey: GXVPQGOAOFFRJE-UVVSDCGDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.61, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): CC[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccn2)C1
InChIKey: GXVPQGOAOFFRJE-YFJOKQOBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Radioligand Binding Assay: Radioligand binding assays were performed in CHO cells expressing human CCR2B and GalphaÂ±16 coupling protein. All compounds were dissolved in DMSO and assays run at a final DMSO concentration of 0.5% (v/v). [125I]-labeled human MCP-1 was purchased from PerkinElmer. Unlabelled human MCP-1 was purchased from PeproTech.Compounds were serially diluted in DMSO before diluting into assay buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% BSA) with cryo preserved CHO cells expressing human CCR2B and the GalphaÂ±16 coupling protein (30x103/well) and [125I]-MCP-1 (50 pM). The reaction was incubated at room temperature for 90 minutes before transferring to GF/C filter membrane (PerkinElmer) pre-treated with 0.3% polyethyleneimine for 2 hours at 4 C. The filter membrane was washed six times with ice cold wash buffer (25 mM HEPES, pH 7.4, 5 mM MgCl2, 1 mM CaCl2, 500 mM NaCl, 0.01% (m/v) azide), dried, and sealed in a RLB sample bag (Agilent Technologies).
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 506.61, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: LBMFXSVJMHVNBN-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Assay: Receptor binding assays were performed using crude membranes prepared from CHO cells expressing human NK3 receptor. Osanetant (SR142801), a non-peptide NK3 antagonist, was used as a ligand, and SB222200 was used as a positive control reference compound. The assay was performed with cell membrane homogenates (24 ug protein) incubated for 120 min at 22 C. with 0.4 nM [3H]SR142801 in the absence or presence of the test compound in a buffer containing 20 mM Hepes/NaOH (pH 7.4), 120 mM NaCl, 1 mM MnCl2, 0.01% bacitracin, 0.002% aprotinin and 0.1% BSA. Following incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) that had been presoaked with 0.3% PEI. The filters were rinsed several times with ice-cold 50 mM Tris/HCl using a 96-sample cell harvester (Unifilter, Packard), dried, and counted for radioactivity in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard).
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 431.45, ALogP 4.62, HBA 5, HBD 3, PSA 113.73, QED 0.39
Compound (SMILES): CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: LBMFXSVJMHVNBN-JOCHJYFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Assay: Receptor binding assays were performed using crude membranes prepared from CHO cells expressing human NK3 receptor. Osanetant (SR142801), a non-peptide NK3 antagonist, was used as a ligand, and SB222200 was used as a positive control reference compound. The assay was performed with cell membrane homogenates (24 ug protein) incubated for 120 min at 22 C. with 0.4 nM [3H]SR142801 in the absence or presence of the test compound in a buffer containing 20 mM Hepes/NaOH (pH 7.4), 120 mM NaCl, 1 mM MnCl2, 0.01% bacitracin, 0.002% aprotinin and 0.1% BSA. Following incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) that had been presoaked with 0.3% PEI. The filters were rinsed several times with ice-cold 50 mM Tris/HCl using a 96-sample cell harvester (Unifilter, Packard), dried, and counted for radioactivity in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.45, ALogP 4.62, HBA 5, HBD 3, PSA 113.73, QED 0.39
Compound (SMILES): CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O
InChIKey: CKYLUTWAKNOUEY-FQEVSTJZSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Binding Assay: Receptor binding assays were performed using crude membranes prepared from CHO cells expressing human NK3 receptor. Osanetant (SR142801), a non-peptide NK3 antagonist, was used as a ligand, and SB222200 was used as a positive control reference compound. The assay was performed with cell membrane homogenates (24 ug protein) incubated for 120 min at 22 C. with 0.4 nM [3H]SR142801 in the absence or presence of the test compound in a buffer containing 20 mM Hepes/NaOH (pH 7.4), 120 mM NaCl, 1 mM MnCl2, 0.01% bacitracin, 0.002% aprotinin and 0.1% BSA. Following incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) that had been presoaked with 0.3% PEI. The filters were rinsed several times with ice-cold 50 mM Tris/HCl using a 96-sample cell harvester (Unifilter, Packard), dried, and counted for radioactivity in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.48, ALogP 4.68, HBA 6, HBD 3, PSA 113.73, QED 0.38
Compound (SMILES): CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O
InChIKey: CKYLUTWAKNOUEY-HXUWFJFHSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Binding Assay: Receptor binding assays were performed using crude membranes prepared from CHO cells expressing human NK3 receptor. Osanetant (SR142801), a non-peptide NK3 antagonist, was used as a ligand, and SB222200 was used as a positive control reference compound. The assay was performed with cell membrane homogenates (24 ug protein) incubated for 120 min at 22 C. with 0.4 nM [3H]SR142801 in the absence or presence of the test compound in a buffer containing 20 mM Hepes/NaOH (pH 7.4), 120 mM NaCl, 1 mM MnCl2, 0.01% bacitracin, 0.002% aprotinin and 0.1% BSA. Following incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) that had been presoaked with 0.3% PEI. The filters were rinsed several times with ice-cold 50 mM Tris/HCl using a 96-sample cell harvester (Unifilter, Packard), dried, and counted for radioactivity in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard).
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 437.48, ALogP 4.68, HBA 6, HBD 3, PSA 113.73, QED 0.38
Compound (SMILES): CCOc1cc([C@@H]2NC(=O)NC(c3cccnc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: IIDWQHVTAQYFRQ-NRFANRHFSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Binding Assay: Receptor binding assays were performed using crude membranes prepared from CHO cells expressing human NK3 receptor. Osanetant (SR142801), a non-peptide NK3 antagonist, was used as a ligand, and SB222200 was used as a positive control reference compound. The assay was performed with cell membrane homogenates (24 ug protein) incubated for 120 min at 22 C. with 0.4 nM [3H]SR142801 in the absence or presence of the test compound in a buffer containing 20 mM Hepes/NaOH (pH 7.4), 120 mM NaCl, 1 mM MnCl2, 0.01% bacitracin, 0.002% aprotinin and 0.1% BSA. Following incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) that had been presoaked with 0.3% PEI. The filters were rinsed several times with ice-cold 50 mM Tris/HCl using a 96-sample cell harvester (Unifilter, Packard), dried, and counted for radioactivity in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.44, ALogP 4.02, HBA 6, HBD 3, PSA 126.62, QED 0.4
Compound (SMILES): CCOc1cc([C@H]2NC(=O)NC(c3cccnc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: IIDWQHVTAQYFRQ-OAQYLSRUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Assay: Receptor binding assays were performed using crude membranes prepared from CHO cells expressing human NK3 receptor. Osanetant (SR142801), a non-peptide NK3 antagonist, was used as a ligand, and SB222200 was used as a positive control reference compound. The assay was performed with cell membrane homogenates (24 ug protein) incubated for 120 min at 22 C. with 0.4 nM [3H]SR142801 in the absence or presence of the test compound in a buffer containing 20 mM Hepes/NaOH (pH 7.4), 120 mM NaCl, 1 mM MnCl2, 0.01% bacitracin, 0.002% aprotinin and 0.1% BSA. Following incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) that had been presoaked with 0.3% PEI. The filters were rinsed several times with ice-cold 50 mM Tris/HCl using a 96-sample cell harvester (Unifilter, Packard), dried, and counted for radioactivity in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.44, ALogP 4.02, HBA 6, HBD 3, PSA 126.62, QED 0.4
Compound (SMILES): CCOc1cc(C2NC(=O)NC(c3cnn(C)c3)C2c2ccsc2)cc(C(=O)O)c1O
InChIKey: MZVLUZLLWRFEMJ-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Binding Assay: Receptor binding assays were performed using crude membranes prepared from CHO cells expressing human NK3 receptor. Osanetant (SR142801), a non-peptide NK3 antagonist, was used as a ligand, and SB222200 was used as a positive control reference compound. The assay was performed with cell membrane homogenates (24 ug protein) incubated for 120 min at 22 C. with 0.4 nM [3H]SR142801 in the absence or presence of the test compound in a buffer containing 20 mM Hepes/NaOH (pH 7.4), 120 mM NaCl, 1 mM MnCl2, 0.01% bacitracin, 0.002% aprotinin and 0.1% BSA. Following incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) that had been presoaked with 0.3% PEI. The filters were rinsed several times with ice-cold 50 mM Tris/HCl using a 96-sample cell harvester (Unifilter, Packard), dried, and counted for radioactivity in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.5, ALogP 3.16, HBA 7, HBD 4, PSA 125.71, QED 0.46
Compound (SMILES): Cn1cc(C2NC(=O)NC(c3ccc(C(=O)O)c(O)c3)C2c2ccsc2)cn1
InChIKey: KQQKKFDAXNYXTL-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Binding Assay: Receptor binding assays were performed using crude membranes prepared from CHO cells expressing human NK3 receptor. Osanetant (SR142801), a non-peptide NK3 antagonist, was used as a ligand, and SB222200 was used as a positive control reference compound. The assay was performed with cell membrane homogenates (24 ug protein) incubated for 120 min at 22 C. with 0.4 nM [3H]SR142801 in the absence or presence of the test compound in a buffer containing 20 mM Hepes/NaOH (pH 7.4), 120 mM NaCl, 1 mM MnCl2, 0.01% bacitracin, 0.002% aprotinin and 0.1% BSA. Following incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) that had been presoaked with 0.3% PEI. The filters were rinsed several times with ice-cold 50 mM Tris/HCl using a 96-sample cell harvester (Unifilter, Packard), dried, and counted for radioactivity in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 398.44, ALogP 2.76, HBA 6, HBD 4, PSA 116.48, QED 0.54
Compound (SMILES): COc1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)cc(OC)c1OC
InChIKey: BNPMNIBMJDEQFP-RHSMWYFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Assay: Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; either 0.2% BSA or 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase.MethodThe test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 422.48, ALogP 3.83, HBA 6, HBD 1, PSA 78.91, QED 0.62
Compound (SMILES): C[C@@H](Oc1cc(-c2ccccn2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIKey: JFWWGRGDYNSADT-UKRRQHHQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Aurora B Kinase Assay: Recombinant human Aurora B (amino acids 1-344, clone number DU1773, Molecular weight 40.2 kDa, University of Dundee) was expressed as a fusion protein with an N-terminal His tag, affinity-purified and deep-frozen at a concentration of approx. 0.25-0.5 mg/ml in storage buffer (50 mM Tris-HCl pH 8; 25 mM Na-β-glycerophosphat; 0.1 mM EGTA; 150 mM NaCl; 0.03% Brij-35; 1 mM DTT and 10% glycerol) at −80° C. until use.The activity of the Aurora B kinase protein was determined using the ADP Glo® Luminescence Kinase test (Promega; V9103X). In this homogeneous test the amount of ADP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ADP still present and thus correlates with the activity of the protein kinase.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 333.39, ALogP 3.2, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N(CCSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: TZSSKMRYKLQTBG-LOBZBEHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The affinity of a test compound for the human dopamine receptor subtype hDRD2 was determined by radioligand binding assays in CHO-K1 cells stably transfected with hDRD2 receptor, as follows. The cDNA coding sequence of hDRD2 (GenBank accession No. X51362) was subcloned into the mammalian expression vector pcDNA3.1/GS (Life Technologies). Clonal cell lines stably expressing hDRD2 were obtained by transfection into CHO-K1 cells and subsequently selected with culture medium containing 0.3 mg/mL of zeocin (Life Technologies).Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing hDRD2 were homogenized in ice-cold buffer with 10 mM Tris-HCl, 5 mM EDTA, 3 mM EGTA, 1 mM phenylmethylsuphonyl fluoride, pH 7.6 using Polytron PT10-35GT (Kinematica) at 18,000 rpm for 30 seconds and centrifuged at 500xg for 10 minutes. The supernatant containing the plasma membranes was centrifuged at 100,000xg for 30 minutes and the pellet was resuspended.
Measurement: Ki = 444.9 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1738.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SJBGEHWYHKHGEN-MXFAZZQHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Radioligand Binding Assay: Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors were homogenized in ice-cold buffer with 10 mM Tris-HCl, 5 mM EDTA, 3 mM EGTA, 1 mM phenylmethylsuphonyl fluoride, pH 7.6, using Polytron PT10-35GT (Kinematica) at 18,000 rpm for 30 seconds and centrifuged at 500xg for 10 minutes. The supernatant containing the plasma membranes was centrifuged at 100,000xg for 30 minutes and the pellet was resuspended in buffer containing 20 mM glycine-glycine, 1 mM MgCl2, 250 mM sucrose, pH 7.2, for storage at -80 C.For the SSTR1, 2 and 5 assays, membranes and various concentrations of test compounds were incubated in 96-well plates for 60 minutes at 25 C. with 0.05 nM [125I-Tyr11]-SRIF-14 (for hSSTR1; PerkinElmer Life Science), 0.05 nM [125I-Tyr]-seglitide (for hSSTR2; PerkinElmer Life Science) or 0.05 nM [125I-Tyr]-[DPhe-cyclo(Cys-Tyr-DTrp-Lys-Val-Cys)-Thr-NH2] (for hSSTR5.
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1603.02
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC[C@H](Cc2ccc(O)cc2)NC(=O)CCN(C[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)S(C)(=O)=O)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
InChIKey: DOQJOKJRAOIOAY-PGHFLLIESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The affinity of a test compound for the human dopamine receptor subtype hDRD2 was determined by radioligand binding assays in CHO-K1 cells stably transfected with hDRD2 receptor, as follows. The cDNA coding sequence of hDRD2 (GenBank accession No. X51362) was subcloned into the mammalian expression vector pcDNA3.1/GS (Life Technologies). Clonal cell lines stably expressing hDRD2 were obtained by transfection into CHO-K1 cells and subsequently selected with culture medium containing 0.3 mg/mL of zeocin (Life Technologies).Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing hDRD2 were homogenized in ice-cold buffer with 10 mM Tris-HCl, 5 mM EDTA, 3 mM EGTA, 1 mM phenylmethylsuphonyl fluoride, pH 7.6 using Polytron PT10-35GT (Kinematica) at 18,000 rpm for 30 seconds and centrifuged at 500xg for 10 minutes. The supernatant containing the plasma membranes was centrifuged at 100,000xg for 30 minutes and the pellet was resuspended.
Measurement: Ki = 285.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1696.08
Compound (SMILES): C[C@@H](O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BBOLFHOXGYMYNL-UOSHHOJOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Radioligand Binding Assay: Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors were homogenized in ice-cold buffer with 10 mM Tris-HCl, 5 mM EDTA, 3 mM EGTA, 1 mM phenylmethylsuphonyl fluoride, pH 7.6, using Polytron PT10-35GT (Kinematica) at 18,000 rpm for 30 seconds and centrifuged at 500xg for 10 minutes. The supernatant containing the plasma membranes was centrifuged at 100,000xg for 30 minutes and the pellet was resuspended in buffer containing 20 mM glycine-glycine, 1 mM MgCl2, 250 mM sucrose, pH 7.2, for storage at -80 C.For the SSTR1, 2 and 5 assays, membranes and various concentrations of test compounds were incubated in 96-well plates for 60 minutes at 25 C. with 0.05 nM [125I-Tyr11]-SRIF-14 (for hSSTR1; PerkinElmer Life Science), 0.05 nM [125I-Tyr]-seglitide (for hSSTR2; PerkinElmer Life Science) or 0.05 nM [125I-Tyr]-[DPhe-cyclo(Cys-Tyr-DTrp-Lys-Val-Cys)-Thr-NH2] (for hSSTR5.
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1453.83
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC[C@H](CCCCNC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
InChIKey: JQYQPEJUUNSONE-AMRODCSASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Radioligand Binding Assay: Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing one of the somatostatin receptors were homogenized in ice-cold buffer with 10 mM Tris-HCl, 5 mM EDTA, 3 mM EGTA, 1 mM phenylmethylsuphonyl fluoride, pH 7.6, using Polytron PT10-35GT (Kinematica) at 18,000 rpm for 30 seconds and centrifuged at 500xg for 10 minutes. The supernatant containing the plasma membranes was centrifuged at 100,000xg for 30 minutes and the pellet was resuspended in buffer containing 20 mM glycine-glycine, 1 mM MgCl2, 250 mM sucrose, pH 7.2, for storage at -80 C.For the SSTR1, 2 and 5 assays, membranes and various concentrations of test compounds were incubated in 96-well plates for 60 minutes at 25 C. with 0.05 nM [125I-Tyr11]-SRIF-14 (for hSSTR1; PerkinElmer Life Science), 0.05 nM [125I-Tyr]-seglitide (for hSSTR2; PerkinElmer Life Science) or 0.05 nM [125I-Tyr]-[DPhe-cyclo(Cys-Tyr-DTrp-Lys-Val-Cys)-Thr-NH2] (for hSSTR5.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1898.45
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NCCCS(=O)(=O)C[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
InChIKey: LASBLEBPDOHKAM-GUIFLLHJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The affinity of a test compound for the human dopamine receptor subtype hDRD2 was determined by radioligand binding assays in CHO-K1 cells stably transfected with hDRD2 receptor, as follows. The cDNA coding sequence of hDRD2 (GenBank accession No. X51362) was subcloned into the mammalian expression vector pcDNA3.1/GS (Life Technologies). Clonal cell lines stably expressing hDRD2 were obtained by transfection into CHO-K1 cells and subsequently selected with culture medium containing 0.3 mg/mL of zeocin (Life Technologies).Membranes for in vitro receptor binding assays were obtained by the following procedures. CHO-K1 cells expressing hDRD2 were homogenized in ice-cold buffer with 10 mM Tris-HCl, 5 mM EDTA, 3 mM EGTA, 1 mM phenylmethylsuphonyl fluoride, pH 7.6 using Polytron PT10-35GT (Kinematica) at 18,000 rpm for 30 seconds and centrifuged at 500xg for 10 minutes. The supernatant containing the plasma membranes was centrifuged at 100,000xg for 30 minutes and the pellet was resuspended.
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1503.86