lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)ccn2)CC1
InChIKey: MBGHWLGJPXGTNW-MEMLXQNLSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.03777 nM (pChEMBL 10.420000076293945)
Descriptors: MW 474.05, ALogP 4.59, HBA 7, HBD 3, PSA 80.33, QED 0.44
Compound (SMILES): O[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: OAIFWLDGIQRRMJ-CALCHBBNSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.1463 nM (pChEMBL 9.84000015258789)
Descriptors: MW 416.95, ALogP 4.35, HBA 6, HBD 3, PSA 79.3, QED 0.65
Compound (SMILES): COCCN(C)[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: VRVUFZDYVKMACF-MEMLXQNLSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.0131 nM (pChEMBL 10.880000114440918)
Descriptors: MW 488.08, ALogP 4.94, HBA 7, HBD 2, PSA 71.54, QED 0.49
Compound (SMILES): Clc1cnc(N[C@H]2CC[C@H](NC3CCOC3)CC2)cc1-c1nc(NCC2CCOCC2)ccc1Cl
InChIKey: SPOSQVLUWJOKSF-ORXZLVCASA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.0161 nM (pChEMBL 10.789999961853027)
Descriptors: MW 520.51, ALogP 5.39, HBA 7, HBD 3, PSA 80.33, QED 0.43
Compound (SMILES): Fc1ccc(-c2cc(N[C@H]3CC[C@H](NC4COC4)CC3)ncc2Cl)nc1NCC1CCOCC1
InChIKey: GSQIRKHHKQXWMD-IYARVYRRSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.06124 nM (pChEMBL 10.210000038146973)
Descriptors: MW 490.02, ALogP 4.49, HBA 7, HBD 3, PSA 80.33, QED 0.5
Compound (SMILES): O[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1
InChIKey: OWGNQEONPZRJOL-WKILWMFISA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.277 nM (pChEMBL 9.5600004196167)
Descriptors: MW 451.4, ALogP 5, HBA 6, HBD 3, PSA 79.3, QED 0.57
Compound (SMILES): Clc1cnc(NC[C@@H]2CCCNC2)cc1-c1cccc(NCC2CCOCC2)n1
InChIKey: IZXFJQNCWNLQEB-QGZVFWFLSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.219 nM (pChEMBL 9.65999984741211)
Descriptors: MW 415.97, ALogP 4.05, HBA 6, HBD 3, PSA 71.1, QED 0.63
Compound (SMILES): Clc1cnc(NC[C@H]2CCCN2)cc1-c1cccc(NCC2CCOCC2)n1
InChIKey: YGZJTPRFLHVRDC-MRXNPFEDSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 1.296 nM (pChEMBL 8.890000343322754)
Descriptors: MW 401.94, ALogP 3.8, HBA 6, HBD 3, PSA 71.1, QED 0.66
Compound (SMILES): Clc1cnc(NC[C@@H]2CCCN2)cc1-c1cccc(NCC2CCOCC2)n1
InChIKey: YGZJTPRFLHVRDC-INIZCTEOSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 6.188 nM (pChEMBL 8.210000038146973)
Descriptors: MW 401.94, ALogP 3.8, HBA 6, HBD 3, PSA 71.1, QED 0.66
Compound (SMILES): COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3C(F)(F)F)c(Cl)cn2)CC1
InChIKey: WWTWYISYTASUMK-MISYRCLQSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 556.07, ALogP 6, HBA 7, HBD 3, PSA 80.33, QED 0.33
Compound (SMILES): COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: XWQVQSXLXAXOPJ-NJDAHSKKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: CDK9 Biochemical Assay: To each well of a 96-well plate was added 5× kinase assay buffer with 10 mM DTT (6 μL), 500 μM ATP (1 μL), 5×CDK substrate (10 μL), and water (8 μL). 5 μL of compound were added to the test and positive control groups, while 5 μL of solvent was added to the blank groups. 100 ng of CDK9/CyclinT in 20 μL water was added to the test and positive control groups, while 20 μL of 1× kinase assay buffer was added to the blank groups. The reaction mixtures were incubated at 30° C. for 45 minutes, and 50 μL of Kinase-Glo® Max was added to each well and the plates were shielded from light and incubated for 15 minutes at room temperature. Luminescence was measured on a microplate reader and IC50values were calculated using Prism 9 software.
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 513.09, ALogP 4.88, HBA 8, HBD 3, PSA 104.12, QED 0.41
Compound (SMILES): COC[C@@H](C)N[C@H]1CC[C@H](Nc2nccc(-c3nc(NCC4CCOC(C)(C)C4)ccc3C(F)(F)F)c2F)CC1
InChIKey: OBTUOUPVYSRFKF-BFRJHAQASA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 567.67, ALogP 6.27, HBA 7, HBD 3, PSA 80.33, QED 0.29
Compound (SMILES): COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3nc(NC[C@H]4CCCCO4)ccc3Cl)c(Cl)cn2)CC1
InChIKey: WQUXMLFYOIBSFZ-UAFMIMERSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 522.52, ALogP 5.78, HBA 7, HBD 3, PSA 80.33, QED 0.37
Compound (SMILES): COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3nc(NC[C@@H]4CCCCO4)ccc3Cl)c(Cl)cn2)CC1
InChIKey: WQUXMLFYOIBSFZ-WTGUMLROSA-N
Target: Cyclin-T1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60563
Assay: IMAP Assay: Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent.
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 522.52, ALogP 5.78, HBA 7, HBD 3, PSA 80.33, QED 0.37
Compound (SMILES): CC1(C)CN(Cc2ccc3cc4c(cc3n2)CC2(C4)C(=O)Nc3ncccc32)[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: YSPLXBLCPIVGCZ-BSXJZHEVSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 517.63, ALogP 3.94, HBA 5, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): O=C1C(c2ccc(F)cc2)NCCN1Cc1ccc2cc3c(cc2n1)C[C@@]1(CNc2ncccc21)C3
InChIKey: TVANKAOSEBMZHZ-BNGNXUGRSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.56, ALogP 3.9, HBA 5, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): O=C1COc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(CNc2ncccc21)C3
InChIKey: NHKORSPDGIRXHE-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 434.5, ALogP 4.02, HBA 5, HBD 1, PSA 67.35, QED 0.52
Compound (SMILES): O=C1NC2(CCCC2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)C1Cc1ccccc1
InChIKey: FOJKIJVGVRNVIS-IPIVTTNMSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 543.67, ALogP 4.47, HBA 5, HBD 2, PSA 87.22, QED 0.4
Compound (SMILES): O=C1Nc2ncccc2[C@@]12Cc1cc3ccc(CN4CCNCC4c4ccccc4)nc3cc1C2
InChIKey: VIQHXAGIJWNLOX-BTMGADRYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 461.57, ALogP 3.77, HBA 5, HBD 2, PSA 70.15, QED 0.49
Compound (SMILES): CC1(Cc2ccccc2)C(=O)NC2(CCCC2)CN1Cc1ccc2cc3c(cc2n1)C[C@]1(C3)C(=O)Nc2ncccc21
InChIKey: UACVZJDYLGCPBW-XZEQTHJSSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 557.7, ALogP 4.86, HBA 5, HBD 2, PSA 87.22, QED 0.37
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)C1c1ccccc1
InChIKey: VVPHOGJFQIHFKB-ZBCFSILBSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 565.68, ALogP 4.9, HBA 5, HBD 2, PSA 87.22, QED 0.32
Compound (SMILES): O=C1NC2(CCCC2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)[C@@H]1Cc1ccccc1
InChIKey: FOJKIJVGVRNVIS-SJHOIFEDSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 543.67, ALogP 4.47, HBA 5, HBD 2, PSA 87.22, QED 0.4
Compound (SMILES): O=C1Nc2ncccc2[C@@]12Cc1cc3ccc(CN4CCNCC4)nc3cc1C2
InChIKey: CCDOKLLKHRMRLO-QHCPKHFHSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 385.47, ALogP 2.02, HBA 5, HBD 2, PSA 70.15, QED 0.71
Compound (SMILES): O=C1NC2(CCCC2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)C1c1ccccc1
InChIKey: NGBPZJBIUIHCHY-OVUYURIWSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 529.64, ALogP 4.6, HBA 5, HBD 2, PSA 87.22, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)CC1c1ccccc1
InChIKey: FKKPCVOHLPWGCG-IPIVTTNMSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 561.69, ALogP 5.41, HBA 6, HBD 1, PSA 87.66, QED 0.36
Compound (SMILES): CN1CC2CN(Cc3ccc4cc5c(cc4n3)CC3(C5)C(=O)Nc4ncccc43)CC2C1
InChIKey: ZWDXVXXJCSEOJC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.54, ALogP 2.61, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1cc3ccc(CN4C(=O)C(C)(C)Nc5ccccc54)nc3cc1C2
InChIKey: GTNOYYBFJLEGKA-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.52, ALogP 2.99, HBA 5, HBD 2, PSA 94.64, QED 0.58
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1cc3ccc(CN4CCC(Cc5ccccc5)CC4)nc3cc1C2
InChIKey: BJHAYZOULIGDKJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 454.57, ALogP 3.71, HBA 4, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): O=C1CC2(CCN(Cc3ccc4cc5c(cc4n3)CC3(C5)C(=O)Nc4ncccc43)CC2)Oc2ccccc21
InChIKey: ZBVCNPULWSAJJD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 516.6, ALogP 4.62, HBA 6, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): O=C1Nc2ncccc2C12Cc1cc3ccc(CN4CCC5(CC4)OCc4ccccc45)nc3cc1C2
InChIKey: BYSHUMWQWHSPMZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 488.59, ALogP 4.64, HBA 5, HBD 1, PSA 67.35, QED 0.45
Compound (SMILES): CC1C(=O)NC(=O)C12Cc1cc3ccc(CN4CCC(Cc5ccccc5)CC4)nc3cc1C2
InChIKey: WQFCJGGOCKSKQC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.59, ALogP 4.07, HBA 4, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): CC(C)[C@H]1CN(C)CCN1Cc1ccc2cc3c(cc2n1)CC1(C3)C(=O)NC(=O)C1C
InChIKey: JFQVNOLOYOZRPO-PMBLGMBLSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.56, ALogP 2.38, HBA 5, HBD 1, PSA 65.54, QED 0.77
Compound (SMILES): CC1C(=O)NC(=O)C12Cc1cc3ccc(CN4CCC(Cn5ccnc5)CC4)nc3cc1C2
InChIKey: MRLCCWVCTWOEIB-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 443.55, ALogP 2.72, HBA 6, HBD 1, PSA 80.12, QED 0.63
Compound (SMILES): O=C1Nc2ncccc2C12Cc1cc3ccc(CN4CCc5c([nH]c6ccccc56)C4)nc3cc1C2
InChIKey: JALAUDYZJYMINL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Binding Assay: Cells expressing recombinant human CL receptor/RAMP1 were washed with PBS and harvested in harvest buffer containing 50 mM HEPES, 1 mM EDTA and Complete protease inhibitors (Roche). The cell suspension was disrupted with a laboratory homogenizer and centrifuged at 48,000 g to isolate membranes. The pellets were resuspended in harvest buffer plus 250 mM sucrose and stored at −70C. For binding assays, 20 μg of membranes were incubated in 1 ml binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, and 0.2% BSA) for 3 hours at room temperature containing 10 pM 125I-hCGRP (GE Healthcare) and antagonist. The assay was terminated by filtration through 96-well GFB glass fiber filter plates (PerkinElmer) that had been blocked with 0.05% polyethyleneimine. The filters were washed 3 times with ice-cold assay buffer (10 mM HEPES, pH 7.4 and 5 mM MgCl2). Scintillation fluid was added and the plates were counted on a Topeount (Packard).
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 471.56, ALogP 4.66, HBA 4, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): OCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(O)CCO4)CC2)ccc1Br
InChIKey: HZCQCGLFELVCGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.44, ALogP 4.13, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): O=C1c2cc(CCN3CCC(Cc4ccc(Br)c(OCCO)c4)CC3)ccc2OCC1O
InChIKey: ACJLTODAAAIJTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.42, ALogP 3.25, HBA 6, HBD 2, PSA 79.23, QED 0.58
Compound (SMILES): O=C1c2cc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)ccc2OCC1O
InChIKey: CDQNHZRQGKLBDW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.37, ALogP 3.59, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): O=C1CCOc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc21
InChIKey: QLWVACLCPWJPFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 444.37, ALogP 4.62, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc12
InChIKey: DOWPQDSKPOAVOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Receptor Binding Assay: [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specifically, 50 ul of [3H] citalopram (final concentration: approximately 2 nM) diluted with SERT buffer, 149 ul of the h-SERT/CHO membrane preparation (40 ug/well in terms of the amount of the protein), and 1 ul of a solution of a test drug dissolved in DMSO were added to prepare 200 ul in total of a solution. This solution was reacted at room temperature for 60 minutes and then immediately suction-filtered at a low pressure using a glass fiber filter paper coated with a 0.05% aqueous polyethyleneimine solution. The glass fiber filter paper was washed twice with 250 ul of SERT buffer and then transferred to a glass vial containing 4 ml of ACS-II (manufactured by GE Healthcare (formerly Amersham Biosciences)). Radioactivity remaining on the filter paper was measured using a liquid scintillation counter.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 442.35, ALogP 4.76, HBA 4, HBD 1, PSA 53.68, QED 0.62