lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: OVBOFIXDCJHRLP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 335.45, ALogP 3.89, HBA 4, HBD 1, PSA 51.38, QED 0.71
Compound (SMILES): CN(C)CCOc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: XRNGQGQMDXUBOX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 337.42, ALogP 3.34, HBA 5, HBD 1, PSA 60.61, QED 0.72
Compound (SMILES): CNCc1ccc(OCc2ccc3ccc(N)nc3c2)cc1
InChIKey: MGIJMXNJLBXERS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: KLVQNBMBSWDRJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 306.41, ALogP 3.49, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CNCc1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: QAWVGIYSTBKHJQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 292.39, ALogP 3.15, HBA 4, HBD 3, PSA 62.97, QED 0.68
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1F
InChIKey: XWFXRYPKKZKWAX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 311.36, ALogP 3.25, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl
InChIKey: SVDORCPNIHFYFA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): CNCc1cncc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: CCVIETYDINGXSM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 294.36, ALogP 2.51, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(Cl)Cl)c2c1
InChIKey: WDACSSCUMVSXTR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.2, ALogP 3.31, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCc3ccccc3)cc12
InChIKey: UOXFKUKTMBOFKH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 347.46, ALogP 4.53, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCOc3ccccc3)cc12
InChIKey: MTKMXKPUUOZBTL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 363.46, ALogP 4.37, HBA 3, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCc3ccccc3)cc12
InChIKey: YZCIUQSYLZZLAM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.49, ALogP 4.92, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(OCCCOc3ccccc3)cc12)C(F)F
InChIKey: VJIFRQNBXJQVIO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 388.41, ALogP 3.94, HBA 3, HBD 2, PSA 63.35, QED 0.52
Compound (SMILES): O=C(NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(=O)C(F)F)c4c3)cc12)C(F)F
InChIKey: OAYQZGSSRRRPAJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 570.58, ALogP 5.69, HBA 4, HBD 2, PSA 76.66, QED 0.15
Compound (SMILES): O=C(NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)C(F)F)c4c3)cc12)C(F)F
InChIKey: ASNVLUVKCDAISR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 584.61, ALogP 6.08, HBA 4, HBD 2, PSA 76.66, QED 0.13
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1
InChIKey: KOFXELGVKHKUJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant VEGFR1 using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 524.6, ALogP 5.96, HBA 7, HBD 2, PSA 110.28, QED 0.26
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5cccc(F)c5)cccc4c3)n2)c1
InChIKey: GUUYUIDTJAWAHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant VEGFR1 using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 542.59, ALogP 6.1, HBA 7, HBD 2, PSA 110.28, QED 0.24
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5cccnc5)cccc4c3)n2)c1
InChIKey: HAWQJVUHZAYNCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant VEGFR1 using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 525.59, ALogP 5.36, HBA 8, HBD 2, PSA 123.17, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(C)=O)ccc1-2
InChIKey: HTJDCIVXTYRBND-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.31, ALogP 2.81, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC)ccc1-2
InChIKey: AVWYCSZWNXFUKE-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.36, ALogP 3.6, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)C(C)C)ccc1-2
InChIKey: XIZYCOKHOLTPID-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.42, ALogP 4.09, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCC)ccc1-2
InChIKey: WGBDEZZYCAAAJT-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.42, ALogP 4.38, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): O=C1c2cc(NC(=O)C(F)(F)F)ccc2-c2ccc(NC(=O)C(F)(F)F)cc21
InChIKey: ZYXDOZRAVRNURL-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.25, ALogP 3.9, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): NC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(N)=O)ccc1-2
InChIKey: BFSBXEJALMQLHW-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.29, ALogP 1.88, HBA 3, HBD 4, PSA 127.31, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)c1cc(NS(C)(=O)=O)ccc1-2
InChIKey: IFGCWVPOEVQCIR-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.42, ALogP 1.64, HBA 5, HBD 2, PSA 109.41, QED 0.73
Compound (SMILES): O=C1c2cc(N3CCCS3(=O)=O)ccc2-c2ccc(N3CCCS3(=O)=O)cc21
InChIKey: VGKXSWRQTXUVKU-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.5, ALogP 1.98, HBA 5, HBD 0, PSA 91.83, QED 0.63
Compound (SMILES): O=C(CBr)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CBr)ccc1-2
InChIKey: LMUIJOQTFFMPLE-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.1, ALogP 3.56, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): O=C(CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CO)ccc1-2
InChIKey: BMNLTQFLNSSENS-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.31, ALogP 0.76, HBA 5, HBD 4, PSA 115.73, QED 0.56
Compound (SMILES): COCCOCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)COCCOC)ccc1-2
InChIKey: QJEFPXFAGWQLFN-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.47, ALogP 2.1, HBA 7, HBD 2, PSA 112.19, QED 0.41
Compound (SMILES): [N-]=[N+]=NCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN=[N+]=[N-])ccc1-2
InChIKey: ABPIBWBQXNRMMP-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.34, ALogP 3.4, HBA 5, HBD 2, PSA 172.79, QED 0.38
Compound (SMILES): O=C(COCc1ccccc1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)COCc3ccccc3)ccc1-2
InChIKey: NWJRTYGYYGGVSF-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.56, ALogP 5.21, HBA 5, HBD 2, PSA 93.73, QED 0.27
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)/C=C\C(=O)O)ccc1-2
InChIKey: XNQMTHPYMQJKAW-SFECMWDFSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.35, ALogP 2.06, HBA 5, HBD 4, PSA 149.87, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=NO)c1cc(NC(C)=O)ccc1-2
InChIKey: YLQRIDNKWDRSOV-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 2.81, HBA 4, HBD 3, PSA 90.79, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(O)c1cc(NC(C)=O)ccc1-2
InChIKey: PRAVVQCNGPXDBL-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.33, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(C)=O)ccc1-2
InChIKey: KMSQUZFCACYIFA-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.37, ALogP 2.42, HBA 4, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): Nc1cccc(C(=O)c2cccc(N)c2)c1
InChIKey: TUQQUUXMCKXGDI-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 212.25, ALogP 2.08, HBA 3, HBD 2, PSA 69.11, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(C(=O)c2cccc(NC(C)=O)c2)c1
InChIKey: UDBSLNGIYIZEHW-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.33, ALogP 2.83, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=C(COCc1ccccc1)Nc1cccc(C(=O)c2cccc(NC(=O)COCc3ccccc3)c2)c1
InChIKey: LNDOKMVCXWNMBK-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.57, ALogP 5.23, HBA 5, HBD 2, PSA 93.73, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cccc(C(=O)c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: AWTJGFNHPQVQCX-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.44, ALogP 1.66, HBA 5, HBD 2, PSA 109.41, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nccs1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: AKRJOEANBCUPHB-CCDWMCETSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 44315 nM (pChEMBL 4.349999904632568)
Descriptors: MW 719.79, ALogP 2.06, HBA 9, HBD 8, PSA 240.43, QED 0.05
Compound (SMILES): CC(C)c1nc(C(=O)NCC2CCN(CC3CCOCC3)CC2)c2ccccn12
InChIKey: LPCQOJJAHHIJNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.55, ALogP 3.33, HBA 5, HBD 1, PSA 58.87, QED 0.81
Compound (SMILES): COCCCN1CCC(CNC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: ZIHAQPDNWDFHCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 372.51, ALogP 2.94, HBA 5, HBD 1, PSA 58.87, QED 0.72
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(C(C)C)CC2)c2ccccn12
InChIKey: NYLMCZPRGYKYHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 328.46, ALogP 3.06, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CC3CC3)CC2)c2ccccn12
InChIKey: VKLMBXKZRXHBMS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 2 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.47, ALogP 3.06, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): COCCCN1CCC(NC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: AHVSSULYWCJAOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.49, ALogP 2.69, HBA 5, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CCF)CC2)c2ccccn12
InChIKey: HTCMCUCABWZYEE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 12 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 332.42, ALogP 2.62, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): COCCCN1C[C@@H]2[C@@H](CNC(=O)c3nc(C(C)C)n4ccccc34)[C@@H]2C1
InChIKey: PIWCAMJYLCDVQL-OSYLJGHBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 12 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 370.5, ALogP 2.4, HBA 5, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC4CCOCC4)C[C@@H]23)c2ccccn12
InChIKey: BTPYWLNGWXJQDI-LDLYASANSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 12 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 90200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 396.54, ALogP 2.79, HBA 5, HBD 1, PSA 58.87, QED 0.82
Compound (SMILES): COC(=O)N1CCC(CN2C[C@@H]3[C@@H](CNC(=O)c4nc(C(C)C)n5ccccc45)[C@@H]3C2)CC1
InChIKey: BSCSBDJBDPHGLX-OWZKRDHZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 12 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.59, ALogP 2.84, HBA 6, HBD 1, PSA 79.18, QED 0.73
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC(C)(C)F)C[C@@H]23)c2ccccn12
InChIKey: SYFAKTJKSMZVGT-PHZGNYQRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 2 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.49, ALogP 3.11, HBA 4, HBD 1, PSA 49.64, QED 0.85
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC(C)(C)O)C[C@@H]23)c2ccccn12
InChIKey: SNDZYLYWJVRQAH-PHZGNYQRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 12 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 370.5, ALogP 2.14, HBA 5, HBD 2, PSA 69.87, QED 0.82
Compound (SMILES): COc1cc(Br)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: PZAJISDCIZCGIB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: OTKDXQUDAQCPRM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 417.42, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): COc1cc(Br)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12
InChIKey: RMWWNYKNAPEPNW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2cccnc2F)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12
InChIKey: HDPASTSLENKNQX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 417.42, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): COc1cc(Br)cc2c1nc(C)c1c(C)nc(-c3ccnc(F)c3)n12
InChIKey: MGGBDVVFUXDIII-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2ccnc(F)c2)cc2c1nc(C)c1c(C)nc(-c3ccnc(F)c3)n12
InChIKey: SMBDWRLHTIVDJR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.42, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3)n12
InChIKey: JOJOWCOCCMULDU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 381.44, ALogP 4.63, HBA 6, HBD 0, PSA 65.2, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)ncn12
InChIKey: GSINRKXXCHWAGQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 322.34, ALogP 3.71, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(Br)n12
InChIKey: QCHWYXJUABEAHP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3ccncc3)n12
InChIKey: VEYWHNZHTOXBLT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3)n12
InChIKey: ZTLRRRPDWBCINJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2ccncc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: JAWKANDWMZNIHM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: MTAOOMYAOJQXKB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12
InChIKey: JOKHDDDMDHGDNV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3ccnc(F)c3)n12
InChIKey: HBIJATLZLNIQGM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(C#N)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: UQDUESGHICNEOQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 347.35, ALogP 3.58, HBA 6, HBD 0, PSA 76.1, QED 0.52
Compound (SMILES): COc1cc(C#N)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12
InChIKey: VWEVGRMBISXBDM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A1 expressed in baculovirus infected insect SF21 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 347.35, ALogP 3.58, HBA 6, HBD 0, PSA 76.1, QED 0.52
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21
InChIKey: OMZWFGGPQLRSMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at 5-HT4D receptor (unknown origin)
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 430.55, ALogP 2.2, HBA 7, HBD 2, PSA 88.73, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1
InChIKey: ACZNHAVSSIJYSL-BHGWPJFGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/delE746_A750 double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.84, ALogP 4.58, HBA 6, HBD 3, PSA 91.3, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1
InChIKey: HANZLWXIEJCPRN-BHGWPJFGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/delE746_A750 double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.84, ALogP 4.58, HBA 6, HBD 3, PSA 91.3, QED 0.3
Compound (SMILES): CCCCNC(=O)c1ccn2c(NCc3ccc(NC(=N)N)cc3)cnc2c1
InChIKey: BEACCZKINFJRSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-pNA-HCl as substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.47, ALogP 2.78, HBA 5, HBD 5, PSA 120.33, QED 0.23
Compound (SMILES): N=C(N)Nc1ccc(CNc2cnc3cc(C(=O)NCCO)ccn23)cc1
InChIKey: JCKXCPVNSZBUFV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of purified human factor 10a using Suc-Ile-Glu(gammaPip)-GlyArg-pNa-HCl as substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 51580 nM (pChEMBL 4.289999961853027)
Descriptors: MW 367.41, ALogP 0.97, HBA 6, HBD 6, PSA 140.56, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3F)ncc2Cl)c1
InChIKey: GUNGLHVTYBPXSV-KIBLKLHPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.83, ALogP 4.72, HBA 6, HBD 3, PSA 91.3, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(F)cc3)ncc2Cl)c1
InChIKey: YDLFWSMRIADRFF-XODNFHPESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/delE746_A750 double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.87, ALogP 4.97, HBA 6, HBD 3, PSA 91.3, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(F)cc3F)ncc2Cl)c1
InChIKey: ONZJVLAOVOQGTB-XKJRVUDJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 442.86, ALogP 5.11, HBA 6, HBD 3, PSA 91.3, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(C)cc3)ncc2Cl)c1
InChIKey: ZOONTTAYNCWDMZ-RWPZCVJISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.9, ALogP 5.14, HBA 6, HBD 3, PSA 91.3, QED 0.28
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1
InChIKey: WAKJUVVCBMKQMA-OIYVWTTASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/delE746_A750 double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 467.94, ALogP 4.52, HBA 7, HBD 3, PSA 94.54, QED 0.24
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1
InChIKey: ADCPOYAOTABVFQ-TVHRLVRESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/delE746_A750 double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.94, ALogP 4.52, HBA 7, HBD 3, PSA 94.54, QED 0.24
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3F)ncc2Cl)c1
InChIKey: KZHQKWMOZSKZCE-DXXCQSNFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/delE746_A750 double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 485.93, ALogP 4.65, HBA 7, HBD 3, PSA 94.54, QED 0.23
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3c[nH]c4ccccc34)ncc2Cl)c1
InChIKey: DKYMPVIRCOVXIQ-HKRAOGPISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.98, ALogP 4.86, HBA 7, HBD 4, PSA 110.33, QED 0.15
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3cn(Cc4ccccc4)c4ccccc34)ncc2Cl)c1
InChIKey: JMURYEMKBCTGOW-RFIBRHTFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/delE746_A750 double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 579.11, ALogP 6.38, HBA 8, HBD 3, PSA 99.47, QED 0.1
Compound (SMILES): C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccc(F)cc1
InChIKey: VNXHLXXQPIDCEK-MAQKOMCASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant human EGFR preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 15320 nM (pChEMBL 4.820000171661377)
Descriptors: MW 481.96, ALogP 4.91, HBA 7, HBD 3, PSA 94.54, QED 0.23
Compound (SMILES): C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccc(F)cc1F
InChIKey: RDSWLPZCLDNNGF-GDOKVMMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/delE746_A750 double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 499.95, ALogP 5.04, HBA 7, HBD 3, PSA 94.54, QED 0.22