lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: XRNGQGQMDXUBOX-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 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 337.42, ALogP 3.34, HBA 5, HBD 1, PSA 60.61, QED 0.72
Compound (SMILES): CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: KLVQNBMBSWDRJZ-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 = 21000 nM (pChEMBL 4.679999828338623)
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, 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 = 6090 nM (pChEMBL 5.210000038146973)
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, 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 = 5040 nM (pChEMBL 5.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
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 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 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
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: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 106.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 525.59, ALogP 5.36, HBA 8, HBD 2, PSA 123.17, QED 0.28
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: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 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 Dengue virus type 2 (strain Thailand/16681/1984) 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 = 10942 nM (pChEMBL 4.960000038146973)
Descriptors: MW 719.79, ALogP 2.06, HBA 9, HBD 8, PSA 240.43, QED 0.05
Compound (SMILES): COCCCN1C[C@@H]2[C@@H](CNC(=O)c3nc(C(C)C)n4ccccc34)[C@@H]2C1
InChIKey: PIWCAMJYLCDVQL-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5-HT4A receptor assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.5, ALogP 2.4, HBA 5, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): COc1cc(Br)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: PZAJISDCIZCGIB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3)n12
InChIKey: JOJOWCOCCMULDU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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)nc(-c3ccncc3)n12
InChIKey: VEYWHNZHTOXBLT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
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 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 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 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 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: 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.47, ALogP 2.78, HBA 5, HBD 5, PSA 120.33, QED 0.23
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 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 424.87, ALogP 4.97, 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 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 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 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 = 10650 nM (pChEMBL 4.96999979019165)
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 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 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/c3cn(Cc4ccccc4)c4ccccc34)ncc2Cl)c1
InChIKey: JMURYEMKBCTGOW-RFIBRHTFSA-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 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)cc1F
InChIKey: RDSWLPZCLDNNGF-GDOKVMMWSA-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 499.95, ALogP 5.04, HBA 7, HBD 3, PSA 94.54, QED 0.22
Compound (SMILES): Cc1cc(Cl)c(OCCO)cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GGNOURYPUNZEOQ-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibition of P2X3R (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.85, ALogP 3.28, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): Cc1cc(F)c(-c2ccnn(C)c2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GKXJURJNRHYYSL-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.47, ALogP 3.5, HBA 5, HBD 1, PSA 84.3, QED 0.64
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(C)c(NC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)c1=O
InChIKey: AXCQGTYDWZDCCM-RTWAWAEBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.55, ALogP 1.32, HBA 9, HBD 2, PSA 135.76, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(Cl)c2)cc2ccccc12
InChIKey: SIIGKILIYGRIJN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor
Measurement: Ki > 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 429.9, ALogP 6.73, HBA 2, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)ON(C(=O)CCCCCCC(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: WSBNJHLXNBKHKI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorimetric assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 604.69, ALogP 6.59, HBA 12, HBD 0, PSA 164.28, QED 0.13
Compound (SMILES): O=C(c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-])N1CCCCC1
InChIKey: QIUDGPMBSANNDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 by fluorescence assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 375.33, ALogP 3.09, HBA 5, HBD 0, PSA 90.39, QED 0.35
Compound (SMILES): COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
InChIKey: ALJVENCEWOCEPQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 by fluorescence assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 418.4, ALogP 2.63, HBA 7, HBD 0, PSA 88.81, QED 0.55
Compound (SMILES): COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)c(C)c([N+](=O)[O-])c3s2)CC1
InChIKey: AOMUWGOWJLARPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 by fluorescence assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 432.42, ALogP 2.94, HBA 7, HBD 0, PSA 88.81, QED 0.53
Compound (SMILES): O=C([C@@H]1COC(c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)=N1)N1CCCC1
InChIKey: WVVNCJKZXNGUEA-JTQLQIEISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.37, ALogP 2.99, HBA 7, HBD 0, PSA 97.93, QED 0.57
Compound (SMILES): Cc1c(C(F)(F)F)cc2nc(C3=N[C@H](C(=O)N4CCCC4)CO3)sc2c1[N+](=O)[O-]
InChIKey: UIZMQOXMTKEZDN-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.39, ALogP 3.3, HBA 7, HBD 0, PSA 97.93, QED 0.55
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)c(OCCOC)cc23)c1
InChIKey: JBAKNRRHHNECIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human HCC827 cells assessed as decrease in PGE2 level by western blot analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 591.66, ALogP 6.27, HBA 9, HBD 1, PSA 101.03, QED 0.1
Compound (SMILES): CCOC(=O)c1cn(CC)c2ccc(-n3cc(C4=CCCCC4)nn3)cc2c1=O
InChIKey: RZBCFNKISNRXEN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 neuraminidase H275Y mutant
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 392.46, ALogP 3.74, HBA 7, HBD 0, PSA 79.01, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O
InChIKey: PGBRLTJLKQAASK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 311.25, ALogP 1.95, HBA 5, HBD 2, PSA 109.77, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O
InChIKey: PVLGBXMEDNNLRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 345.69, ALogP 2.6, HBA 5, HBD 2, PSA 109.77, QED 0.65
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)O)cc1OC
InChIKey: WDOPRGZLPROWOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 371.3, ALogP 1.96, HBA 7, HBD 2, PSA 128.23, QED 0.6
Compound (SMILES): O=C(Nc1ccc(I)cc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O
InChIKey: DXQBWMIOVSYYKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 437.14, ALogP 2.55, HBA 5, HBD 2, PSA 109.77, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)O)c1
InChIKey: KMXVWNSZSJZBRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 325.28, ALogP 2.26, HBA 5, HBD 2, PSA 109.77, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIKey: DRMHRGCMQGYMGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 465.44, ALogP 2.09, HBA 6, HBD 3, PSA 163.94, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIKey: KJLIUNMQXVHGKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 479.47, ALogP 2.08, HBA 6, HBD 3, PSA 163.94, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIKey: AQAHXHQTCBKILC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 493.5, ALogP 2.12, HBA 6, HBD 3, PSA 163.94, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: RGRFEPRNSJRTHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 386.36, ALogP 3.44, HBA 4, HBD 2, PSA 103.78, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: GQEVVWHZGOCRCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 400.39, ALogP 3.43, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIKey: YWBXPSSBGBQOQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 414.42, ALogP 3.48, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIKey: HZBPRFOEZIPHPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 430.37, ALogP 3.14, HBA 5, HBD 3, PSA 141.08, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIKey: FTWATXICDVIBPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flow CO2 dehydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 458.43, ALogP 3.61, HBA 6, HBD 2, PSA 130.08, QED 0.43
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
InChIKey: WAAWETUDFSIYSD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cell membranes after 30 mins by GTPgammaS binding based MFB method
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 366.24, ALogP 4.09, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: MWYSNECAHMAFGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.62, ALogP 4.1, HBA 7, HBD 5, PSA 171.96, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nn2)cc1
InChIKey: YKWZALQMWYUDGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 642.67, ALogP 3.68, HBA 10, HBD 5, PSA 202.67, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(CNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nn2)c1
InChIKey: LNCLRLKBMUZUDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 642.67, ALogP 3.68, HBA 10, HBD 5, PSA 202.67, QED 0.13
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(NC(=S)NCc4cn(-c5cccc(S(N)(=O)=O)c5)nn4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIKey: BLRCKCWMBZMDBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 dehydration method
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 697.82, ALogP 3.72, HBA 9, HBD 4, PSA 171.62, QED 0.1
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNC[C@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-BQAIUKQQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-GNAFDRTKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.O=C(O)C(=O)O
InChIKey: LBUNMGJPWDKBFD-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.O=C(O)C(=O)O
InChIKey: LBUNMGJPWDKBFD-UQKRIMTDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: SQGRDKSRFFUBBU-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of reverse transcriptase L180M/M204V double mutant expressing telbivudine-resistant hepatitis B virus capsid assembly in human Huh7 cells assessed as reduction in intracellular DNA levels measured on day 7 by real-time PCR analysis
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 509.4, ALogP 3.29, HBA 8, HBD 1, PSA 76.05, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1
InChIKey: LIHYUCWMNKTEOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.57, ALogP 5.27, HBA 5, HBD 0, PSA 66.65, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: RTIUOKVMNZFXBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain cortex
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.57, ALogP 4.16, HBA 7, HBD 0, PSA 109.79, QED 0.37
Compound (SMILES): CC1(C)c2cc(C3CCN(CC4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: VWCZORWQNKCYGE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant ROS1 (unknown origin) using poly(Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.61, ALogP 5.52, HBA 4, HBD 1, PSA 69.12, QED 0.55
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCOCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZOUKGWPEJXISGG-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 464.57, ALogP 5.69, HBA 5, HBD 1, PSA 83.7, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C3CCNCC3)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: AGEWKUQZNAGGEC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 463.59, ALogP 5.26, HBA 5, HBD 2, PSA 86.5, QED 0.43
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.56, ALogP 4.42, HBA 5, HBD 1, PSA 94.78, QED 0.48
Compound (SMILES): COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1
InChIKey: SOKOQHNUYVVYND-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: LanthaScreen TR-FRET Assay: Compound 1 was also assayed to determine the IC50 values for three different kinases (PCTAIRE1, DYRK1a, and CDK2) in comparison to Gsk3beta. The assay was conducted with the same method described below in the second assay. Activity on human GSK-3beta was assessed using the following methods (according to Meijer et al., Chem. Biol., 2003-10:1255-1266). In a first screening assay, compounds were tested in duplicate at a concentration of 10 Î¼M.Human recombinant enzyme GSK-3beta was incubated for 90 minutes at 22° C. in the presence of compounds or vehicle in a reaction buffer containing ATP plus 100 nM unphosphorylated specific substrate peptide (Ulight-CFFKNIVTPRTPPPSQGK-amide). Substrate phosphorylation was measured by LANCE technology (PerkinElmer, Conn., USA). The results, reported in the following Table 4, are expressed as a percent of inhibition of control specific activity obtained in the presence of the test compounds (as % inhibition at 10 um).
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 408.5, ALogP 2.96, HBA 5, HBD 3, PSA 90.48, QED 0.56
Compound (SMILES): COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1
InChIKey: QCLXNOBXQUWUEW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK-3alpha by LANCE assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.48, ALogP 3.6, HBA 4, HBD 2, PSA 70.25, QED 0.6
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-XDHOZWIPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of P300 BHC domain (unknown origin)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: TTZAIJYOUAIUID-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.42, ALogP 3.5, HBA 4, HBD 1, PSA 51.38, QED 0.75
Compound (SMILES): NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: ADYDYORVGGQJTJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 279.34, ALogP 2.85, HBA 4, HBD 2, PSA 74.16, QED 0.77