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]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: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Ki = 77 nM (pChEMBL 7.110000133514404)
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: Ki = 8 nM (pChEMBL 8.100000381469727)
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: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Ki = 78 nM (pChEMBL 7.110000133514404)
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: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Ki = 49 nM (pChEMBL 7.309999942779541)
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: Ki = 16 nM (pChEMBL 7.800000190734863)
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]2CN3c2cccc(C(F)(F)F)c2C#N)C1
InChIKey: QCGWPMNZHSFPHW-HTUSDHDISA-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 = 2780 nM (pChEMBL 5.559999942779541)
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]2CN3c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: KBPVESMWPAKGTC-JYALHPGCSA-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 = 1410 nM (pChEMBL 5.849999904632568)
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]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: Ki = 32 nM (pChEMBL 7.5)
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]2CN3c2cc(C#N)cc(C(F)(F)F)c2)C1
InChIKey: NCYYLOYEOMDWAI-ZJWGYTSTSA-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 = 521 nM (pChEMBL 6.28000020980835)
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]2CN3c2cccc(Cl)c2C#N)C1
InChIKey: BWJRFEZOKUIMLS-HTUSDHDISA-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 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 513.08, ALogP 3.69, HBA 6, HBD 0, PSA 69.04, QED 0.6
Compound (SMILES): O=C(N1C[C@@H]2C[C@H]1CN2c1cc(C(F)(F)F)ccn1)[C@@]12CCC[C@@H]1C[C@@H](N1CCOCC1)C2
InChIKey: KDWYCPHVWQFSCK-HAQLJNRYSA-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.53, ALogP 3.17, HBA 5, HBD 0, PSA 48.91, QED 0.69
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: Ki = 552 nM (pChEMBL 6.260000228881836)
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: Ki = 69 nM (pChEMBL 7.159999847412109)
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-SUWGRFLFSA-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 = 445 nM (pChEMBL 6.349999904632568)
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: Ki = 10 nM (pChEMBL 8)
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: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 506.61, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): CN(C1CCOCC1)C1CC2CCCC2(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)C1
InChIKey: NNOBGKDPTAWVHZ-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.59, ALogP 4.41, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): O=C(N1CCN(c2ccc(C(F)(F)F)cc2)CC1)C12CCCC1CC(NC1CCOCC1)C2
InChIKey: TXFLNOPTEGFOID-UHFFFAOYSA-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.56, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: LBMFXSVJMHVNBN-QFIPXVFZSA-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 = 11 nM (pChEMBL 7.960000038146973)
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)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: LBMFXSVJMHVNBN-JOCHJYFZSA-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 = 19720 nM (pChEMBL 4.710000038146973)
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: 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 = 22000 nM (pChEMBL 4.659999847412109)
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: 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 = 1400 nM (pChEMBL 5.849999904632568)
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: 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 = 55000 nM (pChEMBL 4.260000228881836)
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: 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 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 432.44, ALogP 4.02, HBA 6, HBD 3, PSA 126.62, QED 0.4
Compound (SMILES): CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: LBMFXSVJMHVNBN-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.45, ALogP 4.62, HBA 5, HBD 3, PSA 113.73, QED 0.39
Compound (SMILES): CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O
InChIKey: CKYLUTWAKNOUEY-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.48, ALogP 4.68, HBA 6, HBD 3, PSA 113.73, QED 0.38
Compound (SMILES): CCOc1cc(C2NC(=O)NC(c3cccnc3)=C2c2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: IIDWQHVTAQYFRQ-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 432.44, ALogP 4.02, HBA 6, HBD 3, PSA 126.62, QED 0.4
Compound (SMILES): CCOc1cc(C2NC(=O)NC(c3cccnc3)C2c2ccsc2)cc(C(=O)O)c1O
InChIKey: LZWHVDIVHJSYTE-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.49, ALogP 3.82, HBA 6, HBD 4, PSA 120.78, QED 0.46
Compound (SMILES): CCOc1cc([C@@H]2NC(=O)NC(c3cccnc3)C2c2ccsc2)cc(C(=O)O)c1O
InChIKey: LZWHVDIVHJSYTE-ACBHZAAOSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 439.49, ALogP 3.82, HBA 6, HBD 4, PSA 120.78, QED 0.46
Compound (SMILES): CCOc1cc([C@H]2NC(=O)NC(c3cccnc3)C2c2ccsc2)cc(C(=O)O)c1O
InChIKey: LZWHVDIVHJSYTE-CTWPCTMYSA-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 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 439.49, ALogP 3.82, HBA 6, HBD 4, PSA 120.78, QED 0.46
Compound (SMILES): CCOc1cc(C2NC(=O)NC(c3cccnc3)=C2c2ccsc2)cc([N+](=O)[O-])c1O
InChIKey: OOLWDJTWVWHETJ-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.47, ALogP 4.08, HBA 7, HBD 3, PSA 126.62, QED 0.39