lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(O)c(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIKey: GBGFJCINCNRVPM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.46, ALogP 2.84, HBA 7, HBD 4, PSA 117.34, QED 0.39
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NCc2cc(F)ccc2O)cc1
InChIKey: IWPVPTICVAVFIX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 379.44, ALogP 3.4, HBA 6, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIKey: QILROJPZNWGXJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 406.45, ALogP 3.17, HBA 8, HBD 3, PSA 134.46, QED 0.41
Compound (SMILES): COc1cccc(O)c1CNc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: ZTGLAXPMCHUQAL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 391.47, ALogP 3.27, HBA 7, HBD 3, PSA 100.55, QED 0.57
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O
InChIKey: OWHBVKBNNRYMIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Inhibition of 12-LOX in mouse BTC3 cells assessed as inhibition of arachidonic acid/calcium ionophore-induced 12-HETE production after 4 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.53, ALogP 4.42, HBA 7, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4o3)cc2)c1O
InChIKey: PLLGXMASDDMGST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Uncompetitive inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate assessed as 12-HPETE formation by Henri-Michaelis Menten equation analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.47, ALogP 3.95, HBA 7, HBD 3, PSA 113.69, QED 0.41
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4[nH]3)cc2)c1O
InChIKey: KRAHWYARTAFAAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 424.48, ALogP 3.69, HBA 6, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccs3)cc2)c1O
InChIKey: YPCPOQLSBIJODO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.49, ALogP 3.88, HBA 6, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(C)cccc4s3)cc2)c1O
InChIKey: IIGLEVXEJLIJQV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.56, ALogP 4.73, HBA 7, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(C)cs3)cc2)c1O
InChIKey: GPPXZTIEQLOROW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 405.5, ALogP 3.58, HBA 7, HBD 3, PSA 100.55, QED 0.56
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ncc(C)s3)cc2)c1O
InChIKey: UJWBBTIFSYRHDZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.5, ALogP 3.58, HBA 7, HBD 3, PSA 100.55, QED 0.56
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ncc(-c4ccccc4)s3)cc2)c1O
InChIKey: TVRYXKQZKQZCAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: UV-vis cuvette-based assay: UV-vis cuvette-based assay.
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 467.57, ALogP 4.94, HBA 7, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(C)c(C)s3)cc2)c1O
InChIKey: UQNHTPWABAFOAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.53, ALogP 3.89, HBA 7, HBD 3, PSA 100.55, QED 0.54
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1O
InChIKey: MAHHNZSNKYONTR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.43, ALogP 3.11, HBA 7, HBD 3, PSA 113.69, QED 0.57
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(NCc3cccc(OC)c3O)cc2)c1
InChIKey: QPTOKTRSIHJQGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: UV-vis cuvette-based assay: UV-vis cuvette-based assay.
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 414.48, ALogP 3.82, HBA 6, HBD 3, PSA 96.89, QED 0.52
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cnc4ccccc4c3)cc2)c1O
InChIKey: BKYJEYMZCAWAPA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 435.51, ALogP 4.36, HBA 6, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc4ccncc34)cc2)c1O
InChIKey: VCBTWOVZUMXUCE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.51, ALogP 4.36, HBA 6, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1O
InChIKey: RRHICCAMORKQAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 384.46, ALogP 3.81, HBA 5, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1O
InChIKey: SVSVMWNVBFHRDE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 434.52, ALogP 4.97, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc4ccccc4c3)cc2)c1O
InChIKey: SKRVAOJKHGQPBH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.52, ALogP 4.97, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3)cc2)c1O
InChIKey: GHUVKFCKZVODLE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.56, ALogP 5.48, HBA 5, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(-c4ccccc4)c3)cc2)c1O
InChIKey: LHCRUHINUUSVOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: UV-vis cuvette-based assay: UV-vis cuvette-based assay.
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 460.56, ALogP 5.48, HBA 5, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(N4CCNCC4)c3)cc2)c1O
InChIKey: GSZUWQZVCBJBHO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 468.58, ALogP 3.22, HBA 7, HBD 4, PSA 102.93, QED 0.4
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(N4CCNCC4)cc3)cc2)c1O
InChIKey: YFJVIPWBEBHHAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.58, ALogP 3.22, HBA 7, HBD 4, PSA 102.93, QED 0.4
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(C4CCNCC4)cc3)cc2)c1O
InChIKey: RFWWUFKOSJHTCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 467.59, ALogP 4.28, HBA 6, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cnccc3N3CCNCC3)cc2)c1O
InChIKey: WHFBBCJNLYAJMM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.57, ALogP 2.62, HBA 8, HBD 4, PSA 115.82, QED 0.4
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccc(C)nc3)cc2)c1O
InChIKey: AYIYTTKZCABTEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.47, ALogP 3.52, HBA 6, HBD 3, PSA 100.55, QED 0.56
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1O
InChIKey: WPSFPRGJZJKOLP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.45, ALogP 3.21, HBA 6, HBD 3, PSA 100.55, QED 0.58
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c1O
InChIKey: PGTOEVVTANJYML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 385.45, ALogP 3.21, HBA 6, HBD 3, PSA 100.55, QED 0.58
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1O
InChIKey: SOQUQEVAQYAINF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 386.43, ALogP 2.6, HBA 7, HBD 3, PSA 113.44, QED 0.57
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(C(C)(C)C)c3)cc2)c1O
InChIKey: ZRIDQTJOZPFLOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 440.57, ALogP 5.11, HBA 5, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COc1ccc2nc(NS(=O)(=O)c3ccc(NCc4cccc(OC)c4O)cc3)sc2c1
InChIKey: OFKPCFOWCAYUCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 471.56, ALogP 4.43, HBA 8, HBD 3, PSA 109.78, QED 0.35
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2)c1O
InChIKey: MCOSFFBFKYEFLL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 467.57, ALogP 4.94, HBA 7, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(N4CCOCC4)c3)cc2)c1O
InChIKey: FJIGMUDASRZICV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 469.56, ALogP 3.65, HBA 7, HBD 3, PSA 100.13, QED 0.46
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2)c1O
InChIKey: JRVFMYCYGBPQMM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 567.71, ALogP 5.93, HBA 7, HBD 3, PSA 117.2, QED 0.31
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(C4CCNCC4)c3)cc2)c1O
InChIKey: YHWFRRDUTMCIOC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.59, ALogP 4.28, HBA 6, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(C(C)C)c3)cc2)c1O
InChIKey: SMFFPQDLUGWSOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.54, ALogP 4.94, HBA 5, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccc(F)cc4s3)cc2)c1O
InChIKey: DCPQZFQYOJQYFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.52, ALogP 4.56, HBA 7, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: GCURVWYFJBQEQS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.88, ALogP 4.46, HBA 4, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=S(=O)(Nc1cccc2ccccc12)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: KKGIUYYXEXKXSZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.94, ALogP 5.61, HBA 4, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: BHZKLCGNCPDCBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.95, ALogP 5.07, HBA 6, HBD 3, PSA 91.32, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc2ccccc2c1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: NJYXWXLBXPBUFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 438.94, ALogP 5.61, HBA 4, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: DWWRIROXKHMJOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 464.97, ALogP 6.13, HBA 4, HBD 3, PSA 78.43, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cccc2ccncc12)c1ccc(NCc2cccc(Cl)c2O)cc1
InChIKey: HPPXSXLETPCFOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.92, ALogP 5.01, HBA 5, HBD 3, PSA 91.32, QED 0.39
Compound (SMILES): Cc1cc(-c2nc(C3CC3)no2)cc(Oc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CCC3)n1
InChIKey: UTWCXWCVPJBVKV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.01, ALogP 5.9, HBA 7, HBD 0, PSA 98.42, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(O)n3)cc21
InChIKey: PBFRNIOGCGCFEK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.99, ALogP 5.3, HBA 8, HBD 1, PSA 118.65, QED 0.36
Compound (SMILES): COc1cc(-c2nc(C3CC3)no2)cc(Oc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CCC3)n1
InChIKey: WLIICSHMSPPQIE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 539.01, ALogP 5.6, HBA 8, HBD 0, PSA 107.65, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1cccc(I)c1)C(F)(F)F
InChIKey: RHTSKOPBSZUGID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.19, ALogP 3.69, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(O)cc1)C(F)(F)F
InChIKey: QZJHEVFNGANCOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.29, ALogP 2.79, HBA 5, HBD 3, PSA 91.32, QED 0.75
Compound (SMILES): N#Cc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1
InChIKey: SYUZXCHRMKPZQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 36230 nM (pChEMBL 4.440000057220459)
Descriptors: MW 342.3, ALogP 2.96, HBA 5, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): O=S(=O)(C1CC1)N(c1ccncc1Nc1ccccc1)S(=O)(=O)C1CC1
InChIKey: YPUKGRYHGPSOGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 56760 nM (pChEMBL 4.25)
Descriptors: MW 393.49, ALogP 2.62, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccccc1)C1CC1
InChIKey: OUBIEBXGDGVTFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 35090 nM (pChEMBL 4.460000038146973)
Descriptors: MW 289.36, ALogP 2.73, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1cc(C)cc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1
InChIKey: ZSJUWFAOKZZZMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 345.35, ALogP 3.7, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1cc(C)cc(Nc2cnccc2NS(C)(=O)=O)c1
InChIKey: GWZRAVGMSZQUBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.38, ALogP 2.81, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1C
InChIKey: WXXURXCYKRMJTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.35, ALogP 3.7, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(C)(=O)=O)cc1C
InChIKey: OQSNXVJQCQCAGM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 30740 nM (pChEMBL 4.510000228881836)
Descriptors: MW 291.38, ALogP 2.81, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1Cl
InChIKey: WYVGTVJHYRLPIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 365.76, ALogP 4.05, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1Br
InChIKey: HDLUQWDWOQUBJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.21, ALogP 4.16, HBA 4, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): Cc1cc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)ccc1Br
InChIKey: MJHUOIKFZJDXDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.21, ALogP 4.16, HBA 4, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(F)c(Cl)c1)C(F)(F)F
InChIKey: GEPDHYISDWHCFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.73, ALogP 3.88, HBA 4, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(F)c(Br)c1)C(F)(F)F
InChIKey: YEPGGYKOTCQGAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 414.18, ALogP 3.99, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(O)c(Br)c1)C(F)(F)F
InChIKey: QDZMGDNGBQXMBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.19, ALogP 3.55, HBA 5, HBD 3, PSA 91.32, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1cccc(F)c1)C(F)(F)F
InChIKey: RXKPYCRZRFXIIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.28, ALogP 3.23, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(F)cc1)C(F)(F)F
InChIKey: IJPRCYUBHPNMEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.28, ALogP 3.23, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1cccc(F)c1
InChIKey: RNWMHBCUGLUQES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 10050 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 2.34, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1ccc(F)cc1
InChIKey: HJYGGOKJDNHJDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 in human whole blood assessed as PGE2 level in plasma after 5 mins by enzyme immunoassay
Measurement: IC50 = 20680 nM (pChEMBL 4.679999828338623)
Descriptors: MW 281.31, ALogP 2.34, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)cn1C(=O)OC(C)(C)C
InChIKey: DUNUNNPYKPJKDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.5, ALogP 5.11, HBA 6, HBD 3, PSA 101.04, QED 0.42
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c[nH]1.Cl
InChIKey: JDDNWVONMCPKEO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.38, ALogP 3.85, HBA 3, HBD 4, PSA 85.6, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3ccc[nH]3)cc2)nc1N
InChIKey: XXEGFBYTULJGTG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): Cl.Nc1nc(-c2cccc(NC(=O)c3ccc[nH]3)c2)c[nH]1
InChIKey: FELABNZLNKGISO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.29, ALogP 2.24, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)c3ccc[nH]3)cc2)c[nH]1
InChIKey: ZKBXJZNYYAYGCQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.29, ALogP 2.24, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc[nH]c3)c2)nc1N
InChIKey: NZKATIUTLYOQFE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc[nH]c3)c2)nc1N.Cl
InChIKey: MKBSAQMAGICRME-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3ccco3)cc2)nc1N
InChIKey: UISKLKRCGRFVKZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.39, ALogP 3.76, HBA 7, HBD 2, PSA 112.38, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)nc1N
InChIKey: RDODCYMNRWTHJS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 4.65, HBA 6, HBD 3, PSA 115.03, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)nc1N
InChIKey: VPJWOZNUFWSDSM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 4.65, HBA 6, HBD 3, PSA 115.03, QED 0.45
Compound (SMILES): Cl.Nc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c[nH]1
InChIKey: CZXUSOHRCNLWLL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 3.39, HBA 3, HBD 4, PSA 99.59, QED 0.47
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c[nH]1
InChIKey: XVGBCMJPEKAVMH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 3.39, HBA 3, HBD 4, PSA 99.59, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3c[nH]c4ccccc34)c2)nc1N
InChIKey: FXPCFXNDBASEIV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 4.65, HBA 6, HBD 3, PSA 115.03, QED 0.45
Compound (SMILES): Cl.Nc1nc(-c2cccc(NC(=O)c3c[nH]c4ccccc34)c2)c[nH]1
InChIKey: BVGBQFYLRMCMEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 3.39, HBA 3, HBD 4, PSA 99.59, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)[C@H]3CCCN3)c2)nc1N
InChIKey: PDHUICBUQPZDFK-CQSZACIVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 2.61, HBA 7, HBD 3, PSA 111.27, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)[C@H]3CCCN3)cc2)nc1N
InChIKey: WQPNBTUHZVKISV-CQSZACIVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 2.61, HBA 7, HBD 3, PSA 111.27, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)[C@@H]3CCCN3)cc2)nc1N
InChIKey: WQPNBTUHZVKISV-AWEZNQCLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 2.61, HBA 7, HBD 3, PSA 111.27, QED 0.76
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)[C@H]3CCCN3)cc2)c[nH]1
InChIKey: AFQZUHZFTSLCLV-RFVHGSKJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 1.35, HBA 4, HBD 4, PSA 95.83, QED 0.68
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3)cc2)c[nH]1
InChIKey: AFQZUHZFTSLCLV-MERQFXBCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 1.35, HBA 4, HBD 4, PSA 95.83, QED 0.68
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3ccco3)c2)cn1C(=O)OC(C)(C)C
InChIKey: LVVGMLWVACRKAD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.42, ALogP 4.22, HBA 7, HBD 2, PSA 98.39, QED 0.7
Compound (SMILES): Nc1nc(-c2cccc(NC(=O)c3ccc[nH]3)c2)cn1C(=O)c1ccc[nH]1
InChIKey: KKFPIWJQAGAMKH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.38, ALogP 2.73, HBA 5, HBD 4, PSA 121.59, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3ccc[nH]3)c2)nc1N
InChIKey: STJOHENLXLTDDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2ccnc(-c3ccc(F)cc3F)n2)CC1
InChIKey: QFUCAWHTBMOGCZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2cccc(-c3ccc(F)cc3F)n2)CC1
InChIKey: UFSFJVKLXZGMBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.4, ALogP 3.17, HBA 5, HBD 1, PSA 74.25, QED 0.74
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2ccnc(-c3ccc(F)cc3F)c2)CC1
InChIKey: WAAXNSQPUKLPGL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.4, ALogP 3.17, HBA 5, HBD 1, PSA 74.25, QED 0.74
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2cncc(-c3ccc(F)cc3F)c2)CC1
InChIKey: WKZHWFTXNOBZBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 396.4, ALogP 3.17, HBA 5, HBD 1, PSA 74.25, QED 0.74
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2cc(-c3ccc(F)cc3F)ccn2)CC1
InChIKey: KBNXOJQSWKFIGN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 396.4, ALogP 3.17, HBA 5, HBD 1, PSA 74.25, QED 0.74
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2cc(-c3ccc(F)cc3F)ncn2)CC1
InChIKey: QMLUKFKNJYGUOW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nccc(-c3ccc(F)cc3F)n2)CC1
InChIKey: JQERCZLQLVZUAJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nccc(-c3cccc(F)c3F)n2)CC1
InChIKey: YFBOJOVDKALMLB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nccc(-c3cc(F)ccc3F)n2)CC1
InChIKey: XLZSIQMUWHBAIY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nccc(-c3ccc(F)c(F)c3)n2)CC1
InChIKey: JCWVFSJNIBAGQN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(c2nccc(-c3cc(F)cc(F)c3)n2)CC1
InChIKey: RZQZVKOTLXGHBX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of rat FAAH using AMCAA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 397.39, ALogP 2.57, HBA 6, HBD 1, PSA 87.14, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Sc3ncnc4nc[nH]c34)c(O)c3ccccc23)cc1OC
InChIKey: OGYAOIRZEOKQGD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 30 mins
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 509.57, ALogP 4.18, HBA 9, HBD 3, PSA 139.32, QED 0.22
Compound (SMILES): CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](OC(=O)c3ccc(Cl)c(Cl)c3)C(C)(C)O[C@H]2CC[C@@]1(C)O
InChIKey: QKHCXSJJXHAJHL-NIZTVOOBSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) phosphorylation using Z'-LYTE-Tyr 1 peptide substrate after 1 hr by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 649.74, ALogP 9.19, HBA 5, HBD 2, PSA 75.99, QED 0.25
Compound (SMILES): O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1[C@H](C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H](c2ccc(O)c(O)c2)[C@H]1c1ccc(O)c(O)c1
InChIKey: SUYLTDFWHNXGDX-DFPPRZEMSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of transcription factor AP-1 binding to oligonucleotide containing TPA-responsive element in TPA-activated human HeLa cells after 1 hr by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 720.64, ALogP 2.92, HBA 14, HBD 10, PSA 289.04, QED 0.07
Compound (SMILES): O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2C(C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)C1c1ccc(O)c(O)c1
InChIKey: CLZDRNKNWXDFQT-UNTSIKIQSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of transcription factor AP-1 binding to oligonucleotide containing TPA-responsive element in TPA-activated human HeLa cells after 1 hr by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 718.62, ALogP 3.07, HBA 14, HBD 10, PSA 289.04, QED 0.08
Compound (SMILES): O=C(O)/C(=C\c1ccc(O)c(O)c1)C(c1ccc(O)c(O)c1)C(O)C(=O)O
InChIKey: GRVCQHNOZLCUEA-YHYXMXQVSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of transcription factor AP-1 binding to oligonucleotide containing TPA-responsive element in TPA-activated human HeLa cells after 1 hr by ELISA
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 376.32, ALogP 1.21, HBA 7, HBD 7, PSA 175.75, QED 0.29
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccc(F)cc1
InChIKey: MBPRIPUBDRREIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 349.41, ALogP 2.51, HBA 6, HBD 1, PSA 75.29, QED 0.45
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1Cl
InChIKey: SDMWXMWDWBUWSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.87, ALogP 3.02, HBA 6, HBD 1, PSA 75.29, QED 0.57
Compound (SMILES): CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZUCOHROUXWRQLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.31, ALogP 3.68, HBA 6, HBD 1, PSA 75.29, QED 0.54