lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCOc1ccc(O)cc1)C(F)(F)F
InChIKey: GWKVWLUZHRMDCP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 248.2, ALogP 2.68, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(CCCCOc1ccc(O)cc1)C(F)(F)F
InChIKey: TVUAIEOIPRFYRL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 262.23, ALogP 3.07, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C(CCCCCOc1ccc(O)cc1)C(F)(F)F
InChIKey: FMNRMLQLQRMNHI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 276.25, ALogP 3.46, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(CCCCCCOc1ccc(O)cc1)C(F)(F)F
InChIKey: UYINCNGKHHTTNF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 290.28, ALogP 3.85, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Oc1cccc(OCCCC(O)(O)C(F)(F)F)c1
InChIKey: MPCQEKMHZYEUQA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 266.21, ALogP 1.79, HBA 4, HBD 3, PSA 69.92, QED 0.56
Compound (SMILES): O=C(CCCCOc1cccc(O)c1)C(F)(F)F
InChIKey: RXXOOMUTIOWCFN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 262.23, ALogP 3.07, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C(CCCCCOc1cccc(O)c1)C(F)(F)F
InChIKey: QUPHMBXBFKMTAZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.25, ALogP 3.46, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(CCCCOc1ccccc1O)C(F)(F)F
InChIKey: XPFVUXYISCOMNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 262.23, ALogP 3.07, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C(CCCCCOc1ccccc1O)C(F)(F)F
InChIKey: WOONFFHOTPWBTM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 276.25, ALogP 3.46, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(CCCCCOc1ccccc1)C(F)(F)F
InChIKey: QOLPXTTZVCUWMK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 260.25, ALogP 3.76, HBA 2, HBD 0, PSA 26.3, QED 0.7
Compound (SMILES): O=S(=O)(Cl)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIKey: WSJMMHZWIIYVHC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 380.94, ALogP 5.33, HBA 3, HBD 0, PSA 43.37, QED 0.39
Compound (SMILES): OCc1nnc(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)o1
InChIKey: CTCYFGZXOIZJMH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.38, ALogP 2.68, HBA 9, HBD 1, PSA 114.2, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)cn1
InChIKey: JFEHBZBLMMENQT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.43, ALogP 4.51, HBA 6, HBD 0, PSA 67.94, QED 0.51
Compound (SMILES): Cc1csc(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)c1
InChIKey: SQWLNUWVUPGHCL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 394.48, ALogP 5.18, HBA 6, HBD 0, PSA 55.05, QED 0.48
Compound (SMILES): OCc1cnn(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)c1
InChIKey: BZRRWJSGIPAOJN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.41, ALogP 2.82, HBA 8, HBD 1, PSA 93.1, QED 0.57
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1N[C@H]1CC[C@H](N(C)C)CC1
InChIKey: UUUPKSWSKGUYBT-IYARVYRRSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 472.42, ALogP 6.4, HBA 5, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1N[C@H]1CC[C@H](CN2CCCC2)CC1
InChIKey: BZACNLCOLFMVGZ-XGAFWQRZSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 512.48, ALogP 7.18, HBA 5, HBD 2, PSA 65.46, QED 0.34
Compound (SMILES): CN(C)CCNc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cn1
InChIKey: LHVJVPSGSVDRBP-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 520.01, ALogP 6.1, HBA 7, HBD 3, PSA 90.38, QED 0.23
Compound (SMILES): O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cccc(CCN2CCCC2)c1)C1CC1
InChIKey: JPRJGMCQROUQIV-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 546.5, ALogP 7.89, HBA 5, HBD 2, PSA 65.46, QED 0.22
Compound (SMILES): O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cccc(CCN2CCCC2)c1)C1CC1
InChIKey: DVZXDVSCYLZEEK-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.04, ALogP 7.37, HBA 5, HBD 2, PSA 65.46, QED 0.23
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cccc(CCN2CCCC2)c1
InChIKey: ZVQXPNGSBHSILC-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.46, ALogP 7.5, HBA 5, HBD 2, PSA 65.46, QED 0.25
Compound (SMILES): CNC1CCCN(c2ccc(Nc3c(C(C)=O)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1
InChIKey: NBKZPCDCUOTJOH-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 520.01, ALogP 5.93, HBA 7, HBD 3, PSA 90.38, QED 0.27
Compound (SMILES): CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1
InChIKey: VGVPCQQEFRJMRG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 527.5, ALogP 5.94, HBA 6, HBD 2, PSA 68.7, QED 0.35
Compound (SMILES): CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(N(C)C)C2)nc1
InChIKey: IIFTVFCJSPCSAU-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 536.46, ALogP 6.4, HBA 7, HBD 2, PSA 81.59, QED 0.28
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: AUFYEEJEQHHJNN-VWLOTQADSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay : The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10×HBSS that does not contain Ca++ or Mg++ (Gibco, Invitrogen, Grand Island, N.Y.) followed by 20 mL of 1.0 M Hepes, pH 7.3 (Fisher Scientific, BP299-100). The final buffer consisted of 20 mM Hepes, pH 7.3, 1.261 mM CaCl2, 0.493 mM MgCl2, 0.407 mM Mg(SO)4, 5.33 mM KCl, 0.441 mM KH2PO4, 137 mM NaCl, 0.336 mM Na2HPO4 and 0.556 mM D-glucose (Hanks et al., Proc. Soc. Exp. Biol. Med. 71:196 (1949)), and the simple formulation was typically the basic buffer throughout the assay (i.e., all wash and addition steps).
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 471.49, ALogP 4.21, HBA 5, HBD 3, PSA 114.54, QED 0.36
Compound (SMILES): CCCCCCn1nc(C(C)(C)C)cc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BXCIEPTXZCCLIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested on the vanilloid receptor 1 (VR1) can also be determined using the following assay. In this assay, the influx of Ca2+ through the channel is quantified with the aid of a Ca2+-sensitive dye (type Fluo-4, Molecular Probes Europe BV, Leiden, the Netherlands) in a fluorescent imaging plate reader (FLIPR, Molecular Devices, Sunnyvale, USA).Method:Chinese hamster ovary cells (CHO K1 cells, European Collection of Cell Cultures (ECACC) United Kingdom) are stably transfected with the VR1 gene. For functional testing, these cells are plated out on poly-D-lysine-coated black 96-well plates having a clear base (BD Biosciences, Heidelberg, Germany) at a density of 25,000 cells/well. The cells are incubated overnight at 37 C. and 5% CO2 in a culture medium (Ham's F12 nutrient mixture, 10% by volume of FCS (foetal calf serum), 18 ug/ml of L-proline). The next day the cells are incubated with Fluo-4.
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.65, ALogP 4.69, HBA 5, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): CCCCCCn1nc(C(C)(C)C)cc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BXCIEPTXZCCLIC-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested on the vanilloid receptor 1 (VR1) can also be determined using the following assay. In this assay, the influx of Ca2+ through the channel is quantified with the aid of a Ca2+-sensitive dye (type Fluo-4, Molecular Probes Europe BV, Leiden, the Netherlands) in a fluorescent imaging plate reader (FLIPR, Molecular Devices, Sunnyvale, USA).Method:Chinese hamster ovary cells (CHO K1 cells, European Collection of Cell Cultures (ECACC) United Kingdom) are stably transfected with the VR1 gene. For functional testing, these cells are plated out on poly-D-lysine-coated black 96-well plates having a clear base (BD Biosciences, Heidelberg, Germany) at a density of 25,000 cells/well. The cells are incubated overnight at 37 C. and 5% CO2 in a culture medium (Ham's F12 nutrient mixture, 10% by volume of FCS (foetal calf serum), 18 ug/ml of L-proline). The next day the cells are incubated with Fluo-4.
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 480.65, ALogP 4.69, HBA 5, HBD 2, PSA 93.09, QED 0.46
Compound (SMILES): CC(C(=O)NCc1cc(C(C)(C)C)nn1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YKDSOAUEVPFAMM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested on the vanilloid receptor 1 (VR1) can also be determined using the following assay. In this assay, the influx of Ca2+ through the channel is quantified with the aid of a Ca2+-sensitive dye (type Fluo-4, Molecular Probes Europe BV, Leiden, the Netherlands) in a fluorescent imaging plate reader (FLIPR, Molecular Devices, Sunnyvale, USA).Method:Chinese hamster ovary cells (CHO K1 cells, European Collection of Cell Cultures (ECACC) United Kingdom) are stably transfected with the VR1 gene. For functional testing, these cells are plated out on poly-D-lysine-coated black 96-well plates having a clear base (BD Biosciences, Heidelberg, Germany) at a density of 25,000 cells/well. The cells are incubated overnight at 37 C. and 5% CO2 in a culture medium (Ham's F12 nutrient mixture, 10% by volume of FCS (foetal calf serum), 18 ug/ml of L-proline). The next day the cells are incubated with Fluo-4.
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 478.63, ALogP 4.62, HBA 5, HBD 2, PSA 93.09, QED 0.61
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: HTECDRIENZANGA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested on the vanilloid receptor 1 (VR1) can also be determined using the following assay. In this assay, the influx of Ca2+ through the channel is quantified with the aid of a Ca2+-sensitive dye (type Fluo-4, Molecular Probes Europe BV, Leiden, the Netherlands) in a fluorescent imaging plate reader (FLIPR, Molecular Devices, Sunnyvale, USA).Method:Chinese hamster ovary cells (CHO K1 cells, European Collection of Cell Cultures (ECACC) United Kingdom) are stably transfected with the VR1 gene. For functional testing, these cells are plated out on poly-D-lysine-coated black 96-well plates having a clear base (BD Biosciences, Heidelberg, Germany) at a density of 25,000 cells/well. The cells are incubated overnight at 37 C. and 5% CO2 in a culture medium (Ham's F12 nutrient mixture, 10% by volume of FCS (foetal calf serum), 18 ug/ml of L-proline). The next day the cells are incubated with Fluo-4.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.61, ALogP 4.41, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(N(C)C)cc1
InChIKey: XNOYSEZNLJXOGH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 404.51, ALogP 4.53, HBA 4, HBD 1, PSA 61.46, QED 0.69
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: IJIRNLYMFCQLQL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.57, ALogP 6.19, HBA 4, HBD 1, PSA 58.22, QED 0.41
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ncco2)cc1
InChIKey: LWHAQVIKMODEMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.49, ALogP 5.12, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): COc1ccccc1C1c2c(n[nH]c2C(C)(CO)CO)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: JUOGKKFFOPMFTH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.49, ALogP 3.07, HBA 7, HBD 3, PSA 124.71, QED 0.39
Compound (SMILES): CN(C)c1nc(C2(c3ccc(-c4cnc(N)nc4)nc3)CCC2)no1
InChIKey: NFSSFVUKSIEQIF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.39, ALogP 2.04, HBA 8, HBD 1, PSA 106.85, QED 0.77
Compound (SMILES): COCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: SOXZMULFOLRMSM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 418.46, ALogP 2.48, HBA 10, HBD 1, PSA 130.66, QED 0.48
Compound (SMILES): CC(C)(CO)n1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: LRVPMRJOYSSMJC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 432.49, ALogP 2.56, HBA 10, HBD 2, PSA 141.66, QED 0.47
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: MFYUYFBKZJPGFN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 432.49, ALogP 2.61, HBA 10, HBD 2, PSA 141.66, QED 0.47
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cn2)cn1
InChIKey: SJUWQTQEQVEDFC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.45, ALogP 2.41, HBA 10, HBD 1, PSA 130.66, QED 0.52
Compound (SMILES): CCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: YMKBRMVJKNLMCP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 388.44, ALogP 2.86, HBA 9, HBD 1, PSA 121.43, QED 0.55
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCCC5)n4)CCC3)cn2)cn1
InChIKey: NIQOKVZHXWVXBW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 363.43, ALogP 2.57, HBA 8, HBD 1, PSA 106.85, QED 0.75
Compound (SMILES): Cc1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)[nH]n1
InChIKey: BWJXTDQJFPUODC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: Compounds area assessed for the ability to bind to FLAP in a binding assay that measures compound-specific displacement of an iodinated (125I) FLAP inhibitor via a scintillaion proximity assay format (adapted from S. Charleson et. al., Mol. Pharmacol., 1992,41 873-879).
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 374.41, ALogP 2.67, HBA 8, HBD 2, PSA 132.29, QED 0.56
Compound (SMILES): NC1=N[C@@H](c2ccc(Cl)cc2)CO1
InChIKey: JOFNIUCTGCVSGU-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 196.64, ALogP 1.73, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): C[C@]1(c2ccccc2Cl)COC(N)=N1
InChIKey: DHXYGMYUXSOEGU-SNVBAGLBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 210.66, ALogP 1.9, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): NC1=N[C@@H](c2cccc(Cl)c2)CO1
InChIKey: CYOQNBYJYMBMTG-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 196.64, ALogP 1.73, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=N[C@@H](c2cccc(F)c2)CO1
InChIKey: JKVQLTDZPQITFF-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 180.18, ALogP 1.21, HBA 3, HBD 1, PSA 47.61, QED 0.71
Compound (SMILES): C[C@]1(c2ccc(Br)cc2)COC(N)=N1
InChIKey: PFGQJLSABMTQRX-SNVBAGLBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 255.12, ALogP 2.01, HBA 3, HBD 1, PSA 47.61, QED 0.83
Compound (SMILES): NC1=N[C@@H](CCc2cccc(Cl)c2)CO1
InChIKey: BAEATDWNNSUWEE-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 224.69, ALogP 1.99, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): C[C@]1(CCc2cccc(Cl)c2)COC(N)=N1
InChIKey: HRPWWHKNCIKCGN-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 238.72, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.88
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: IXDKFUBXESWHSL-JQWIXIFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 218.3, ALogP 2.28, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): CC[C@H](C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: IXDKFUBXESWHSL-PWSUYJOCSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 218.3, ALogP 2.28, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): NC1=N[C@@H](COc2cccc(Cl)c2)CO1
InChIKey: CKZPYDQAKLAGKM-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 226.66, ALogP 1.43, HBA 4, HBD 1, PSA 56.84, QED 0.85
Compound (SMILES): NC1=N[C@@H](COCc2ccccc2)CO1
InChIKey: RKNBBACHUOTFHK-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 206.25, ALogP 0.92, HBA 4, HBD 1, PSA 56.84, QED 0.8
Compound (SMILES): CCc1cc(Cl)ccc1[C@H]1COC(N)=N1
InChIKey: QMJCJXYDQQSDCX-SNVBAGLBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 224.69, ALogP 2.29, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): NC1=N[C@@H](c2ccc(Cl)cc2C2CC2)CO1
InChIKey: OHEHXHSMXPWYQM-LLVKDONJSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 236.7, ALogP 2.6, HBA 3, HBD 1, PSA 47.61, QED 0.86