lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)cc(F)c1Oc1ccc(F)cc1-c1cn[nH]c1
InChIKey: RMRMLUINJONVRJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 739.95 nM (pChEMBL 6.130000114440918)
Descriptors: MW 460.45, ALogP 3.67, HBA 8, HBD 2, PSA 133.65, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: SKFQAZYJVRZYKS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 739.95 nM (pChEMBL 6.130000114440918)
Descriptors: MW 443.44, ALogP 3.75, HBA 7, HBD 1, PSA 99, QED 0.49
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1
InChIKey: JNMALAZQLMESFR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 759.98 nM (pChEMBL 6.119999885559082)
Descriptors: MW 495.54, ALogP 3.97, HBA 10, HBD 1, PSA 136.2, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2cnn(Cc3ccc(Cl)cc3)c2)c(F)c1
InChIKey: UKESPFXKFKKZAM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 759.98 nM (pChEMBL 6.119999885559082)
Descriptors: MW 464.93, ALogP 4.77, HBA 7, HBD 1, PSA 86.11, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1Oc1ccccc1
InChIKey: RMZPRNRFWJWWDG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 770.02 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.5, ALogP 4.8, HBA 8, HBD 1, PSA 114.2, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-n1nccn1
InChIKey: FZTJMQVISUCCHA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 770.02 nM (pChEMBL 6.110000133514404)
Descriptors: MW 458.91, ALogP 3.84, HBA 9, HBD 1, PSA 122.79, QED 0.47
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nncs3)cc2C#N)cc1
InChIKey: RVCZRNLEURTPLH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 770.02 nM (pChEMBL 6.110000133514404)
Descriptors: MW 520.52, ALogP 4.91, HBA 9, HBD 1, PSA 122.79, QED 0.37
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2[nH]ncc2C)c1
InChIKey: XQFRCRSYDPGSLY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 770.02 nM (pChEMBL 6.110000133514404)
Descriptors: MW 444.51, ALogP 4.88, HBA 6, HBD 2, PSA 96.97, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccc1=O
InChIKey: YBRPTRCJCWSXQT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 780.01 nM (pChEMBL 6.110000133514404)
Descriptors: MW 499.96, ALogP 4.02, HBA 9, HBD 1, PSA 126.97, QED 0.42
Compound (SMILES): CSc1nnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)s1
InChIKey: CGFMZRGDBUMZIQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 780.01 nM (pChEMBL 6.110000133514404)
Descriptors: MW 519.03, ALogP 4.78, HBA 10, HBD 1, PSA 122.79, QED 0.35
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2c(C)cnn2C)c1
InChIKey: CEPSQZMVAGCCFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 780.01 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.55, ALogP 4.02, HBA 9, HBD 1, PSA 122.79, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(Cl)cc2)c(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)n1
InChIKey: OYMBDEKJQCRASU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 780.01 nM (pChEMBL 6.110000133514404)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(Cl)c(Cn2ccnn2)c1
InChIKey: LHDLLWILPPARDY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 780.01 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.93, ALogP 4.04, HBA 9, HBD 1, PSA 122.79, QED 0.41
Compound (SMILES): Cc1nc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)cs1
InChIKey: GVNQOSHOAOUTGR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 810.03 nM (pChEMBL 6.090000152587891)
Descriptors: MW 447.54, ALogP 5.31, HBA 7, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1F
InChIKey: VSDJZYNKZOVDOP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 810.03 nM (pChEMBL 6.090000152587891)
Descriptors: MW 464.93, ALogP 4.93, HBA 7, HBD 1, PSA 86.11, QED 0.44
Compound (SMILES): Cn1ncc(F)c1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: GFZFHFHGIIKHSS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 810.03 nM (pChEMBL 6.090000152587891)
Descriptors: MW 482.92, ALogP 5.07, HBA 7, HBD 1, PSA 86.11, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccc(CC(=O)O)cc1
InChIKey: BAMZQMZNIPIFAB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 819.97 nM (pChEMBL 6.090000152587891)
Descriptors: MW 526.98, ALogP 4.95, HBA 8, HBD 2, PSA 142.27, QED 0.33
Compound (SMILES): Cc1nccnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: WRVWOURXFFKMHC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 819.97 nM (pChEMBL 6.090000152587891)
Descriptors: MW 484.95, ALogP 4.42, HBA 9, HBD 1, PSA 130.75, QED 0.43
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2F)cc1
InChIKey: RNTVYKJTFZCPFJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 819.97 nM (pChEMBL 6.090000152587891)
Descriptors: MW 530.5, ALogP 5.92, HBA 7, HBD 1, PSA 86.11, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2C2CNC2)cc1F
InChIKey: DLTKJINJFZWISX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 819.97 nM (pChEMBL 6.090000152587891)
Descriptors: MW 457.91, ALogP 4.35, HBA 6, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccccc1F
InChIKey: LMMFBUUDYFXKBK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 840.04 nM (pChEMBL 6.079999923706055)
Descriptors: MW 452.49, ALogP 4.81, HBA 7, HBD 1, PSA 104.97, QED 0.45
Compound (SMILES): Cc1cccc(-c2ccc(OC(C)C)cc2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: HJUIQTHPSBPPAI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 840.04 nM (pChEMBL 6.079999923706055)
Descriptors: MW 506.61, ALogP 5.77, HBA 8, HBD 1, PSA 114.2, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)cc(F)c1Oc1ccc(F)cc1-c1ccn[nH]1
InChIKey: QIPOMLJBSUCNGE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 840.04 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.45, ALogP 3.67, HBA 8, HBD 2, PSA 133.65, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: TXBZXIRKAQTCSJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 849.96 nM (pChEMBL 6.070000171661377)
Descriptors: MW 526.04, ALogP 6.72, HBA 7, HBD 1, PSA 101.31, QED 0.27
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: MUCSAWBTCMRIFZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 890.02 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.96, ALogP 5.93, HBA 6, HBD 1, PSA 92.08, QED 0.38
Compound (SMILES): COc1ccc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1F
InChIKey: PMCSZJPMPHVWIA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 899.91 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.52, ALogP 4.82, HBA 8, HBD 1, PSA 114.2, QED 0.4
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CCn4cc(CCN)c5cc(O)ccc54)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: FBGLUXQASNAMOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to C-terminal-His6-tagged 5HT3A receptor (unknown origin) expressed in HEK293 cells after 2 hrs by fluorimetric analysis
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 744.89, ALogP 3.93, HBA 9, HBD 4, PSA 168.9, QED 0.07
Compound (SMILES): c1cc2c(ncc3cnc(C4CCCCC4)n32)[nH]1
InChIKey: YWPZNZDBYDEVCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human UT7 cells assessed as inhibition of Epo-dependent STAT5 phosphorylation
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 240.31, ALogP 3.26, HBA 3, HBD 1, PSA 45.98, QED 0.71
Compound (SMILES): c1cc2c(ncc3[nH]nc(C4CCCCC4)c32)[nH]1
InChIKey: NQKQBQVEFPTHFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human UT7 cells assessed as inhibition of Epo-dependent STAT5 phosphorylation
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 240.31, ALogP 3.49, HBA 2, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): Cn1nc(C2CCCCC2)c2c3cc[nH]c3ncc21
InChIKey: ITJOPOBKLBQUJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human UT7 cells assessed as inhibition of Epo-dependent STAT5 phosphorylation
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 254.34, ALogP 3.5, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): c1cc2c(ncc3onc(C4CCCCC4)c32)[nH]1
InChIKey: MNRAJFUSWSJXCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human UT7 cells assessed as inhibition of Epo-dependent STAT5 phosphorylation
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 241.29, ALogP 3.75, HBA 3, HBD 1, PSA 54.71, QED 0.71
Compound (SMILES): c1cc2c(ncc3ncn(C4CCCCC4)c32)[nH]1
InChIKey: VKHAJXJHGMVFFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 240.31, ALogP 3.42, HBA 3, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): FC(F)(F)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: DAEHEXHIXLMIJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 308.31, ALogP 4.44, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): c1cc2c3c(cnc2[nH]1)CCCN3C1CCCCC1
InChIKey: FIOJSASVXZIWJI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 255.36, ALogP 3.65, HBA 2, HBD 1, PSA 31.92, QED 0.84
Compound (SMILES): c1cc2c(ncc3nnc(C4CCCCC4)n32)[nH]1
InChIKey: ZVJRUPARGURZPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human UT7 cells assessed as inhibition of Epo-dependent STAT5 phosphorylation
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): c1cc2c(ncc3ncc(C4CCCCC4)n32)[nH]1
InChIKey: DRLXSJUOTKNTDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human UT7 cells assessed as inhibition of Epo-dependent STAT5 phosphorylation
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 240.31, ALogP 3.26, HBA 3, HBD 1, PSA 45.98, QED 0.71
Compound (SMILES): c1cc2c(ncc3ccc(C4CCCCC4)n32)[nH]1
InChIKey: BCJVFDDJSOEKKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human UT7 cells assessed as inhibition of Epo-dependent STAT5 phosphorylation
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 239.32, ALogP 3.86, HBA 2, HBD 1, PSA 33.09, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(-c3cc(O)nc(N)n3)cc2C#N)cc1
InChIKey: LSLRDWRXKBITFG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.44, ALogP 4.18, HBA 6, HBD 2, PSA 105.05, QED 0.71
Compound (SMILES): N#Cc1cc(-c2cc(O)nc(N)n2)ccc1OCC1CCC1
InChIKey: TWVLUAPBRGUKPH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 296.33, ALogP 2.48, HBA 6, HBD 2, PSA 105.05, QED 0.9
Compound (SMILES): N#Cc1cc(-c2cc(O)nc(N)n2)ccc1OCC1CCCCC1
InChIKey: OYKRFANIYHCCGO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.38, ALogP 3.26, HBA 6, HBD 2, PSA 105.05, QED 0.89
Compound (SMILES): CC(C)(COc1ccc(-c2cc(O)nc(N)n2)cc1C#N)C(=O)O
InChIKey: KONXOCLMILPJMO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.33, ALogP 1.79, HBA 7, HBD 3, PSA 142.35, QED 0.75
Compound (SMILES): COC(=O)C(C)(C)COc1ccc(-c2cc(O)nc(N)n2)cc1C#N
InChIKey: MFPQVOTVLZCRTA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 342.36, ALogP 1.88, HBA 8, HBD 2, PSA 131.35, QED 0.79
Compound (SMILES): N#Cc1cc(-c2cc(O)nc(N)n2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: VCFPVATZWHKUNM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.35, ALogP 2.58, HBA 7, HBD 3, PSA 142.35, QED 0.63
Compound (SMILES): COC(=O)c1ccc(COc2ccc(-c3cc(O)nc(N)n3)cc2C#N)cc1
InChIKey: PIEUIDUVTVQSRH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 376.37, ALogP 2.67, HBA 8, HBD 2, PSA 131.35, QED 0.65
Compound (SMILES): N#Cc1cc(-c2cc(O)nc(N)n2)ccc1OCC1CCC(C(=O)O)CC1
InChIKey: UKIZYSDPGXJWEJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.39, ALogP 2.57, HBA 7, HBD 3, PSA 142.35, QED 0.73
Compound (SMILES): COC(=O)C1CCC(COc2ccc(-c3cc(O)nc(N)n3)cc2C#N)CC1
InChIKey: ATZIOVAFKNHBMJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 382.42, ALogP 2.66, HBA 8, HBD 2, PSA 131.35, QED 0.75
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)O)nc(N)n2)cc1C#N
InChIKey: KDBIUGOEXVQKEI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.33, ALogP 2.33, HBA 6, HBD 2, PSA 122.12, QED 0.87
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(N)=O)nc(N)n2)cc1C#N
InChIKey: SCDJJRASEYIMMJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.35, ALogP 1.73, HBA 6, HBD 2, PSA 127.91, QED 0.86
Compound (SMILES): CC(C)COc1ccc(-c2cc(O)ncn2)cc1C#N
InChIKey: YPKLRTWFGKNQCV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 269.3, ALogP 2.76, HBA 5, HBD 1, PSA 79.03, QED 0.92
Compound (SMILES): Cc1nc(O)cc(-c2ccc(OCC(C)C)c(C#N)c2)n1
InChIKey: YJHOJQVYSVHZOQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.33, ALogP 3.06, HBA 5, HBD 1, PSA 79.03, QED 0.93
Compound (SMILES): CC(C)COc1ccc(-c2ccnc(N)n2)cc1C#N
InChIKey: MGIOOQAVKZMIGX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 268.32, ALogP 2.63, HBA 5, HBD 1, PSA 84.82, QED 0.92
Compound (SMILES): N#Cc1cc(-c2ccnc(N)n2)ccc1OCc1ccc(F)cc1
InChIKey: FYEQEGJSOTXRHK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.33, ALogP 3.32, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): N#Cc1cc(-c2ccnc(N)n2)ccc1OCc1ccccc1C(F)(F)F
InChIKey: NBLUJUNPMMVVKI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 370.33, ALogP 4.2, HBA 5, HBD 1, PSA 84.82, QED 0.74
Compound (SMILES): N#Cc1cc(-c2ccnc(N)n2)ccc1OCc1ccc(F)cc1C(F)(F)F
InChIKey: NLTVRFDWPXDBOB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.32, ALogP 4.33, HBA 5, HBD 1, PSA 84.82, QED 0.67
Compound (SMILES): N#Cc1cc(-c2ccnc(N)n2)ccc1OCC1CCC1
InChIKey: ADZXULSZFPRIOH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.33, ALogP 2.78, HBA 5, HBD 1, PSA 84.82, QED 0.93
Compound (SMILES): N#Cc1cc(-c2ccnc(N)n2)ccc1OCC1CCCCC1
InChIKey: MVXBMTUWGSJSMC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.39, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.93
Compound (SMILES): COC(=O)C1CCC(COc2ccc(-c3ccnc(N)n3)cc2C#N)CC1
InChIKey: PPUDHYQDLPHBFK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.42, ALogP 2.96, HBA 7, HBD 1, PSA 111.12, QED 0.81
Compound (SMILES): N#Cc1cc(-c2ccnc(N)n2)ccc1OCC1CCC(C(=O)O)CC1
InChIKey: WWACWLVKQUSWPZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.39, ALogP 2.87, HBA 6, HBD 2, PSA 122.12, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(O)nc(N)n2)cc1C#N
InChIKey: PWWOJCKTCIIXAZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 242.24, ALogP 1.31, HBA 6, HBD 2, PSA 105.05, QED 0.82
Compound (SMILES): CCC(CC)COc1ccc(-c2cc(O)nc(N)n2)cc1C#N
InChIKey: ZHQTXGSZRMVZIA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 312.37, ALogP 3.12, HBA 6, HBD 2, PSA 105.05, QED 0.85
Compound (SMILES): CC(C)C(C)Oc1ccc(-c2cc(O)nc(N)n2)cc1C#N
InChIKey: VHISTUKYGXOSPD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.35, ALogP 2.73, HBA 6, HBD 2, PSA 105.05, QED 0.9
Compound (SMILES): CC(C)(C)COc1ccc(-c2cc(O)nc(N)n2)cc1C#N
InChIKey: YBDNYXISOWDDEI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 298.35, ALogP 2.73, HBA 6, HBD 2, PSA 105.05, QED 0.9
Compound (SMILES): N#Cc1cc(-c2cc(O)nc(N)n2)ccc1OCc1ccccc1
InChIKey: MSDGRKBLXXNAMF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.34, ALogP 2.88, HBA 6, HBD 2, PSA 105.05, QED 0.77
Compound (SMILES): N#Cc1cc(-c2cc(O)nc(N)n2)ccc1OCc1ccc(F)cc1
InChIKey: ZNOPOVPNRXAYOC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 336.33, ALogP 3.02, HBA 6, HBD 2, PSA 105.05, QED 0.76
Compound (SMILES): N#Cc1cc(-c2cc(O)nc(N)n2)ccc1OCc1ccccc1C(F)(F)F
InChIKey: SWERUAOTVCSVIL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.33, ALogP 3.9, HBA 6, HBD 2, PSA 105.05, QED 0.7
Compound (SMILES): N#Cc1cc(-c2cc(O)nc(N)n2)ccc1OCc1ccc(F)cc1C(F)(F)F
InChIKey: BJRBIPCXAOVICS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase-mediated uric acid production after 30 mins by spectrophotometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.32, ALogP 4.04, HBA 6, HBD 2, PSA 105.05, QED 0.64
Compound (SMILES): CCc1nc2ccn(Cc3cccnc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: VAKAMIMEKPQCGO-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 514.59, ALogP 4.59, HBA 8, HBD 1, PSA 107.17, QED 0.35
Compound (SMILES): CCc1nc2ccn(Cc3ccncc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: NGGYCBZCFBEEKM-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 514.59, ALogP 4.59, HBA 8, HBD 1, PSA 107.17, QED 0.35
Compound (SMILES): CCc1nc2ccn(Cc3c(C)noc3C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: KVZLMWOIAUCUCF-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 532.61, ALogP 4.8, HBA 9, HBD 1, PSA 120.31, QED 0.33
Compound (SMILES): CCc1nc2c(C)cn(Cc3ccccc3C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HMHFJSKWETWSSD-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 541.66, ALogP 5.81, HBA 7, HBD 1, PSA 94.28, QED 0.29
Compound (SMILES): CCc1nc2c(C)cn(Cc3ccccc3C#N)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: RAUNYZMCEZPALE-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 552.64, ALogP 5.37, HBA 8, HBD 1, PSA 118.07, QED 0.3
Compound (SMILES): CCc1nc2cc[nH]c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: IHAFCRASQNQUNB-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.48, ALogP 3.67, HBA 6, HBD 2, PSA 105.14, QED 0.46
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: JRMPVNVOLQJLJX-QVMRCSLBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 396.66, ALogP 7.76, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: BTBRBCIRTOKWDH-CNDFOAKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 414.72, ALogP 7.88, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)[C@@H](C)[C@@H]3CC[C@@]21O)C(C)C
InChIKey: VEDFFQNRBCVISR-VZLNBCCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 472.75, ALogP 7.57, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](N2CCc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: AQGFWBQRVLPCIX-QXGSTGNESA-N
Target: SUMO-activating enzyme subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 445.55, ALogP 1.3, HBA 8, HBD 3, PSA 130.67, QED 0.61
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@H]5CC[C@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@@H]2C)CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1
InChIKey: DNIUHANBUWUMOV-KRVWILGDSA-N
Target: SUMO-activating enzyme subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant His-tagged SAE1(unknown origin)-mediated SUMOylation of RanGAP1-C2 by immunoblotting analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 844.9, ALogP 1.49, HBA 17, HBD 7, PSA 257.43, QED 0.21
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c(O)c12
InChIKey: KNOJWNDGCRZBBA-UHFFFAOYSA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) assessed as decrease in NEDD8-Ubcl2 formation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=C(O)CNC(=O)CNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: BGFQHCHLBHLYBO-UHFFFAOYSA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)-catalyzed NEDD8-Ubcl2 intermediate formation by densitometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.35, ALogP -0.96, HBA 7, HBD 3, PSA 139.62, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: TUYPQRDSHLXMFM-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.63, ALogP 3.2, HBA 4, HBD 3, PSA 87.3, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: TUYPQRDSHLXMFM-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.63, ALogP 3.2, HBA 4, HBD 3, PSA 87.3, QED 0.47
Compound (SMILES): COCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21
InChIKey: DRGBEZGEYKBZRH-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.54, ALogP 4.01, HBA 4, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): COCCCCC1(CNC(=O)[C@H]2CNC[C@@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21
InChIKey: LBPUIWQYAGTBDC-RPBOFIJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 577.75, ALogP 4.28, HBA 6, HBD 3, PSA 105.76, QED 0.29
Compound (SMILES): COCCCCC1(CNC(=O)[C@@H]2CNC[C@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21
InChIKey: LBPUIWQYAGTBDC-LOSJGSFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 577.75, ALogP 4.28, HBA 6, HBD 3, PSA 105.76, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H](C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1
InChIKey: SOEKUZSTSXYGKH-VQTJNVASSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.61, ALogP 3.31, HBA 5, HBD 3, PSA 96.53, QED 0.49
Compound (SMILES): CC(O)CN1CC2c3ccccc3Nc3ccccc3C2C1
InChIKey: YYQAYXMWMPNPOG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 294.4, ALogP 3.31, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): OC(CC1c2ccccc2Sc2ccccc21)CN1CCCC1
InChIKey: SJCVUEZFZDNDKT-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 325.48, ALogP 4.13, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4[nH]ccc4c3)csc12
InChIKey: WONXSEZUQLLYER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.42, ALogP 3.84, HBA 5, HBD 1, PSA 58.47, QED 0.6
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccsc3)csc12
InChIKey: XZIVLUFPVGKXDG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 319.41, ALogP 3.42, HBA 6, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccoc3)csc12
InChIKey: RCIQMQLPXYGLSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.34, ALogP 2.95, HBA 6, HBD 0, PSA 55.82, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12
InChIKey: BYTKNUOMWLJVNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 371.41, ALogP 3.13, HBA 7, HBD 0, PSA 61.14, QED 0.69
Compound (SMILES): COc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: SJODIWVWFMSSKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.4, ALogP 3.37, HBA 6, HBD 0, PSA 51.91, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(Cc3ccccc3)csc12
InChIKey: HCBZPSZXQMBMGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.4, ALogP 3.28, HBA 5, HBD 0, PSA 42.68, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: JCAFTHWXIMLKCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.39, ALogP 3.23, HBA 6, HBD 0, PSA 66.47, QED 0.72
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)csc12
InChIKey: VRURTXZDUITNOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 347.82, ALogP 4.01, HBA 5, HBD 0, PSA 42.68, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(Cl)c(Cl)c3)csc12
InChIKey: YVQLSFXHVIBRPR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 382.27, ALogP 4.66, HBA 5, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(C(F)(F)F)cc3)csc12
InChIKey: XXXMPBRVPSWHPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 381.38, ALogP 4.38, HBA 5, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): COc1ccc(C#Cc2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: XPPQLDUGFNPZRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.43, ALogP 3.1, HBA 6, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: AUQXOFKLVKXEHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 370.43, ALogP 3.32, HBA 6, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)csc12
InChIKey: ROWRIIZUTZDVNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccnc3)csc12
InChIKey: YXMNFKUPHVFMQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccncc3)csc12
InChIKey: HYKCYSVGZDUVBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccco3)csc12
InChIKey: CEMJYSVZCVGFJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 303.34, ALogP 2.95, HBA 6, HBD 0, PSA 55.82, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCO4)csc12
InChIKey: PCLZLYDTFKLLNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.39, ALogP 3.09, HBA 7, HBD 0, PSA 61.14, QED 0.7
Compound (SMILES): COc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: YNZCUWZEDDYUTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 343.4, ALogP 3.37, HBA 6, HBD 0, PSA 51.91, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: FBZYFCZRLIJXDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.45, ALogP 3.42, HBA 6, HBD 0, PSA 45.92, QED 0.72
Compound (SMILES): O=c1cc(N2CCOCC2)oc2ccsc12
InChIKey: LIBJJNRSJVFRNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.28, ALogP 1.69, HBA 5, HBD 0, PSA 42.68, QED 0.76
Compound (SMILES): Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: JMTOJRFMAPIYKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.39, ALogP 2.94, HBA 6, HBD 1, PSA 68.7, QED 0.73
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(C(=O)O)cc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIKey: UFEROAHWNDRTGL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 445.47, ALogP 4.91, HBA 5, HBD 2, PSA 109.75, QED 0.43
Compound (SMILES): Cc1c(CCC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIKey: RSBPYHNAGZWUGK-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 459.5, ALogP 5.3, HBA 5, HBD 2, PSA 109.75, QED 0.39
Compound (SMILES): Cc1c(CCC(=O)Nc2ccc(C(=O)O)cc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIKey: VAEWYXYPAXLTBL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 459.5, ALogP 5.3, HBA 5, HBD 2, PSA 109.75, QED 0.39
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CCC(=O)Nc4cccc(C(=O)O)c4)c(C)c3cc2c1C
InChIKey: CLCHNYCNPUKUFG-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 433.46, ALogP 5.04, HBA 5, HBD 2, PSA 109.75, QED 0.43
Compound (SMILES): Cc1c(CCC(=O)Nc2ccc(C(=O)O)cc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIKey: KYEUUNQMQGHRGZ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.51, ALogP 5.72, HBA 5, HBD 2, PSA 109.75, QED 0.37
Compound (SMILES): Cc1oc2cc3oc(=O)c(CC(=O)Nc4ccc(C(=O)O)cc4)c(C)c3cc2c1C
InChIKey: HLIYGWFGYURCHE-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.41, ALogP 4.34, HBA 5, HBD 2, PSA 109.75, QED 0.49