lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3ccncc3)cc(OC)c2OC)cn1
InChIKey: MUJRZTGAKRMJAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 455.17 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.4, ALogP 3.81, HBA 6, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): COc1cc(NC(=O)Nc2ccncc2)cc(-c2cncnc2)c1OC
InChIKey: MRYFTLULTNXEOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 290.46 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.37, ALogP 3.2, HBA 6, HBD 2, PSA 98.26, QED 0.73
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1
InChIKey: WKFCMHYQGYLXRA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 189.49 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.32, ALogP 4.81, HBA 3, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3ccncc3)cc(C(F)(F)F)c2)cn1
InChIKey: ABNDZZGDDVOZLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.35, ALogP 4.82, HBA 4, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cncnc2)cc(C(F)(F)F)c1
InChIKey: CROUZXUJOHNNGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 14.83 nM (pChEMBL 7.829999923706055)
Descriptors: MW 359.31, ALogP 4.2, HBA 4, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIKey: PXFKZTVTPPCRCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 97.22 nM (pChEMBL 7.010000228881836)
Descriptors: MW 374.32, ALogP 4.69, HBA 4, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3ccncc3)c2)cn1
InChIKey: RPXILCAORZPTRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 102.93 nM (pChEMBL 6.989999771118164)
Descriptors: MW 404.35, ALogP 4.69, HBA 5, HBD 2, PSA 85.37, QED 0.64
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: DNLYYOZFQOZKAZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 18.04 nM (pChEMBL 7.739999771118164)
Descriptors: MW 375.31, ALogP 4.08, HBA 5, HBD 2, PSA 89.03, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Nc2nccs2)cc(-c2cccnc2)c1OC
InChIKey: KNHKFZXMTYARSM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 333.89 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.41, ALogP 3.87, HBA 6, HBD 2, PSA 85.37, QED 0.72
Compound (SMILES): O=C(Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1)Nc1nccs1
InChIKey: GPBSHHPSHXCRCQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 99.15 nM (pChEMBL 7)
Descriptors: MW 364.35, ALogP 4.87, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3nccs3)cc(C(F)(F)F)c2)cn1
InChIKey: BSBPOUGKMKGQTO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 394.38, ALogP 4.88, HBA 5, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2cncnc2)cc(C(F)(F)F)c1)Nc1nccs1
InChIKey: YEHNXJMBZMNSPI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 365.34, ALogP 4.26, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1nccs1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIKey: BVNWKOFRSDYKKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 121.09 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.35, ALogP 4.75, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3nccs3)c2)cn1
InChIKey: NUFPUEHUEPQUBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 495.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.38, ALogP 4.76, HBA 6, HBD 2, PSA 85.37, QED 0.63
Compound (SMILES): O=C(Nc1nccs1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: QQTMJZNCEDYJES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 71.71 nM (pChEMBL 7.139999866485596)
Descriptors: MW 381.34, ALogP 4.14, HBA 6, HBD 2, PSA 89.03, QED 0.71
Compound (SMILES): COc1cc(NC(=O)Nc2ccccn2)cc(-c2c[nH]cn2)c1OC
InChIKey: SRZKOTJEDLCNES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 24.81 nM (pChEMBL 7.610000133514404)
Descriptors: MW 339.36, ALogP 3.13, HBA 5, HBD 3, PSA 101.16, QED 0.66
Compound (SMILES): Cn1cnc(-c2cc(NC(=O)Nc3ccncc3)cc(C(F)(F)F)c2)c1
InChIKey: RCBOFGVMJMAYFN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 165.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 361.33, ALogP 4.14, HBA 4, HBD 2, PSA 71.84, QED 0.74
Compound (SMILES): Cn1cnc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3ccncc3)c2)c1
InChIKey: AUHSSWFYYYDTKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 94.82 nM (pChEMBL 7.019999980926514)
Descriptors: MW 377.33, ALogP 4.02, HBA 5, HBD 2, PSA 81.07, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Nc2nccs2)cc(-c2cn(C)cn2)c1OC
InChIKey: JBQQBZKFRAJJGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 359.41, ALogP 3.2, HBA 7, HBD 2, PSA 90.3, QED 0.73
Compound (SMILES): Cn1cnc(-c2cc(NC(=O)Nc3nccs3)cc(C(F)(F)F)c2)c1
InChIKey: QVLIRLCNXYKTNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 310.76 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.36, ALogP 4.21, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: SXHYCICJWKBOTK-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PBMC by radioligand displacement assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.2, ALogP 4.69, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: DHXALSJOFDCOHZ-VFZGTOFNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced inhibition of calcium flux
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 332.75, ALogP 5.06, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCC2)c1cc2ccccc2o1
InChIKey: YXINUXBSKDTHDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 427.55, ALogP 5.87, HBA 4, HBD 2, PSA 67.16, QED 0.33
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2o1
InChIKey: WDVUURYAZSPAGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 441.58, ALogP 6.26, HBA 4, HBD 2, PSA 67.16, QED 0.3
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCCC2)c1cc2ccccc2o1
InChIKey: OPDNPGNAIOMGJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.6, ALogP 6.65, HBA 4, HBD 2, PSA 67.16, QED 0.22
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCC4)oc12
InChIKey: HDTGPJNBSTWCLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1685 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.57, ALogP 5.88, HBA 5, HBD 2, PSA 76.39, QED 0.29
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc12
InChIKey: WWRDYDFXVYAZAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 76.39, QED 0.27
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCCC4)oc12
InChIKey: CSYZWGXEWCKTGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 485.63, ALogP 6.66, HBA 5, HBD 2, PSA 76.39, QED 0.19
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCC2)c1cc2ccccc2o1
InChIKey: ALUMRCODWIMCFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 441.58, ALogP 6.26, HBA 4, HBD 2, PSA 67.16, QED 0.28
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2o1
InChIKey: MXWGOVLVJYDLRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.6, ALogP 6.65, HBA 4, HBD 2, PSA 67.16, QED 0.26
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCCC2)c1cc2ccccc2o1
InChIKey: VXLRZAXUUZPXJL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 469.63, ALogP 7.04, HBA 4, HBD 2, PSA 67.16, QED 0.19
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCC4)oc12
InChIKey: QDAPDSXKSIWXRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 76.39, QED 0.25
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc12
InChIKey: DVCKLXBGJWQNDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 485.63, ALogP 6.66, HBA 5, HBD 2, PSA 76.39, QED 0.23
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)oc12
InChIKey: PDDLTJWNLVDOPM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 499.66, ALogP 7.05, HBA 5, HBD 2, PSA 76.39, QED 0.17
Compound (SMILES): c1ccc2oc(CNCCCCCCNc3c4c(nc5ccccc35)CCC4)cc2c1
InChIKey: BFCQNBAYDZOIHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 413.57, ALogP 6.23, HBA 4, HBD 2, PSA 50.09, QED 0.3
Compound (SMILES): COc1cccc2cc(CNCCCCCCNc3c4c(nc5ccccc35)CCC4)oc12
InChIKey: PSNSGINHHWVVMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 443.59, ALogP 6.24, HBA 5, HBD 2, PSA 59.32, QED 0.27
Compound (SMILES): COc1cccc2cc(CNCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc12
InChIKey: CADLESQJTZFGIT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 457.62, ALogP 6.63, HBA 5, HBD 2, PSA 59.32, QED 0.25
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCC4)cc2c1
InChIKey: CPIMBZDXMLRJFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 427.59, ALogP 6.62, HBA 4, HBD 2, PSA 50.09, QED 0.26
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: LJASCSHXLYLOCF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 441.62, ALogP 7.01, HBA 4, HBD 2, PSA 50.09, QED 0.25
Compound (SMILES): COc1cccc2cc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)oc12
InChIKey: VHCQVFSYGHOPKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 485.67, ALogP 7.41, HBA 5, HBD 2, PSA 59.32, QED 0.16
Compound (SMILES): c1ccc2oc(CN(CCCCCCNc3c4c(nc5ccccc35)CCC4)Cc3cc4ccccc4o3)cc2c1
InChIKey: BWWUAZJYGRIHDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8.89 nM (pChEMBL 8.050000190734863)
Descriptors: MW 543.71, ALogP 8.89, HBA 5, HBD 1, PSA 54.44, QED 0.16
Compound (SMILES): COc1cccc2cc(CN(CCCCCCNc3c4c(nc5ccccc35)CCC4)Cc3cc4cccc(OC)c4o3)oc12
InChIKey: TYNDGSBNGKLNDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 603.76, ALogP 8.91, HBA 7, HBD 1, PSA 72.9, QED 0.12
Compound (SMILES): COc1cccc2cc(CN(CCCCCCNc3c4c(nc5ccccc35)CCCC4)Cc3cc4cccc(OC)c4o3)oc12
InChIKey: QSCSHQVZPPAOCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 617.79, ALogP 9.3, HBA 7, HBD 1, PSA 72.9, QED 0.12
Compound (SMILES): COc1cccc2cc(CN(CCCCCCNc3c4c(nc5ccccc35)CCCCC4)Cc3cc4cccc(OC)c4o3)oc12
InChIKey: LIIAZSOASJOPIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 631.82, ALogP 9.69, HBA 7, HBD 1, PSA 72.9, QED 0.09
Compound (SMILES): c1ccc2oc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCC4)Cc3cc4ccccc4o3)cc2c1
InChIKey: MJILJJIYWSPFOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 557.74, ALogP 9.28, HBA 5, HBD 1, PSA 54.44, QED 0.14
Compound (SMILES): c1ccc2oc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCCC4)Cc3cc4ccccc4o3)cc2c1
InChIKey: TWJOHEVVRIJHJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6.86 nM (pChEMBL 8.15999984741211)
Descriptors: MW 571.77, ALogP 9.67, HBA 5, HBD 1, PSA 54.44, QED 0.14
Compound (SMILES): c1ccc2oc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCCCC4)Cc3cc4ccccc4o3)cc2c1
InChIKey: OSNBHPQSXCZVRH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 585.79, ALogP 10.06, HBA 5, HBD 1, PSA 54.44, QED 0.11
Compound (SMILES): COc1cccc2cc(CN(CCCCCCCNc3c4c(nc5ccccc35)CCCCC4)Cc3cc4cccc(OC)c4o3)oc12
InChIKey: WAYXSSGTGMIORU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 645.84, ALogP 10.08, HBA 7, HBD 1, PSA 72.9, QED 0.09
Compound (SMILES): Cl.Cl.c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RHKXINFBJWDTSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.66 nM (pChEMBL 8.25)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): NC1=NC(c2ccc(F)cc2)NC(=O)N1
InChIKey: IIPYBCQHBOPOGK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated polypeptide as substrate preincubated for 30 mins followed by addition of kinase-glo stop solution measured after 10 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 208.2, ALogP 0.45, HBA 3, HBD 3, PSA 79.51, QED 0.63
Compound (SMILES): Nc1nc(-c2ccccc2)nc2cn(Cc3ccccc3)nc12
InChIKey: JUMNPIKDLASLQF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX at human A1 receptor expressed in CHO cell membrane after 120 mins by scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.35, ALogP 3.12, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: XXEHHKXNADFXES-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX at human A1 receptor expressed in CHO cell membrane after 120 mins by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 293.36, ALogP 3.13, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Nc1nc(Cc2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: GGFFHVCJJXLYQJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.38, ALogP 3.05, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: YVEYHCMGKDKZQI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha release pretreated for 30 mins followed by addition of PGE2 measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.45, ALogP 4.72, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(CO)c2)ccc1F
InChIKey: ZKYCXNSABHUSTB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha release pretreated for 30 mins followed by addition of PGE2 measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.41, ALogP 4.55, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: DTDVWKGRISYBCN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha release pretreated for 30 mins followed by addition of PGE2 measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 389.45, ALogP 4.72, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)ccc1F
InChIKey: DBZGLYISDWPRLU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha release pretreated for 30 mins followed by addition of PGE2 measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 393.41, ALogP 4.55, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: WRBLOVAXQYYLFM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha release pretreated for 30 mins followed by addition of PGE2 measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1nc(-c2cccc(CO)c2)ccc1C(F)(F)F
InChIKey: LTBMQCMWNYCNAM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha release pretreated for 30 mins followed by addition of PGE2 measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 444.41, ALogP 4.83, HBA 4, HBD 3, PSA 99.52, QED 0.52
Compound (SMILES): Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: PVLPFPFCFAXNQK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha release pretreated for 30 mins followed by addition of PGE2 measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 390.44, ALogP 4.12, HBA 4, HBD 3, PSA 99.52, QED 0.61
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1nc(-c2cccc(CO)c2)ccc1C(F)(F)F
InChIKey: QFAGCPOLDCDEAM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha release pretreated for 30 mins followed by addition of PGE2 measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.41, ALogP 4.83, HBA 4, HBD 3, PSA 99.52, QED 0.52
Compound (SMILES): Cc1ccc(-c2cccc(Cl)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: DXYJMRZBGKPPML-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in LPS-stimulated human whole blood assessed as inhibition of PGE2-induced TNF-alpha release pretreated for 30 mins followed by addition of PGE2 measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.86, ALogP 5.28, HBA 3, HBD 2, PSA 79.29, QED 0.63
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12)c1cccs1
InChIKey: VCQDZBBQNJKXHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.46, ALogP 4.8, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1ccccc1
InChIKey: LFCBEJQCVFVGBU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 397.46, ALogP 4.8, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3cccs3)nc3cn(-c4ccccc4)nc23)cc1
InChIKey: YGPGBSCVCVIVGO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 427.49, ALogP 4.8, HBA 7, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: PMZQWTKPBDGCHO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 411.49, ALogP 4.73, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1ccco1
InChIKey: YEICTKKFFRIURH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 387.42, ALogP 4.39, HBA 7, HBD 1, PSA 85.84, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1cccs1
InChIKey: QQCKOEVQNPLGAF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 403.49, ALogP 4.86, HBA 7, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1cccnc1
InChIKey: DAGXJYRYKMTHGV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 398.45, ALogP 4.19, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1ccncc1
InChIKey: QWKYIMRQSGMPPV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.45, ALogP 4.19, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccccc3)c3nn(-c4ccccc4)cc3n2)cc1
InChIKey: BDSWIUDQNNXKFK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.46, ALogP 4.74, HBA 6, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)nc3cn(-c4ccccc4)nc23)cc1
InChIKey: GSEGJZFOTNWVGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 451.49, ALogP 4.75, HBA 7, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccncc3)c3nn(-c4ccccc4)cc3n2)cc1
InChIKey: MHACINSCPZTLKI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by scintillation counting method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.45, ALogP 4.14, HBA 7, HBD 1, PSA 94.82, QED 0.46
Compound (SMILES): O=C(c1ccco1)N(C(=O)c1ccco1)c1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12
InChIKey: PJRZFTAEAPSVMB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA at human A3A receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 481.49, ALogP 5.22, HBA 9, HBD 0, PSA 107.26, QED 0.31
Compound (SMILES): CC(C)CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WROMENMJKIPTLM-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.53, ALogP 3.53, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: CCIDLBHSCWPXJB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.37, ALogP 1.53, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1S(=O)(=O)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)NO
InChIKey: ATZPVLVGDZFBHG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.53, ALogP 2.63, HBA 7, HBD 2, PSA 130.08, QED 0.2
Compound (SMILES): O=C(N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)c1ccc(Oc2ccccc2)cc1
InChIKey: HQCMGHWOKKWJEP-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 459.46, ALogP 2.77, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Br)s1
InChIKey: GAQIUZBEKIRYHD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluorometry
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 373.25, ALogP 1.35, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: JEFYLCAEXSESND-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound for 15 mins followed by the addition of Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 410.49, ALogP 2.09, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): O=C(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: IDAMUBBXWPKKDM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells incubated for 24 hrs
Measurement: EC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 298.36, ALogP 4.13, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): OC(CC1c2c(F)cccc2-c2cncn21)C1CCCCC1
InChIKey: AKOIXTSNUPHRQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells incubated for 24 hrs
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): Cc1ncc2n1C(CC(O)C1CCCCC1)c1ccccc1-2
InChIKey: NKEKHLVRQVRHMC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells incubated for 24 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 4.09, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1Nc2ccccc2-c2cncn21)C1CCCCC1
InChIKey: RJXOJQYPXBXCBJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells incubated for 24 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.81, HBA 4, HBD 2, PSA 50.08, QED 0.91
Compound (SMILES): O[C@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-FUHWJXTLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-WMZOPIPTSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-AEFFLSMTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-SJLPKXTDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): COc1cc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: NVWDOEUDPHZVMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.32, ALogP 1.95, HBA 6, HBD 2, PSA 94.54, QED 0.77
Compound (SMILES): CCOc1cc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: JBFQQGQNUUSZHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.35, ALogP 2.34, HBA 6, HBD 2, PSA 94.54, QED 0.77
Compound (SMILES): COc1cc(-c2ccc3nc(NC(C)=O)cn3n2)cnc1N
InChIKey: WTWIADNYCPUYIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.31, ALogP 1.34, HBA 7, HBD 2, PSA 107.43, QED 0.76
Compound (SMILES): CCOc1cc(-c2ccc3nc(NC(C)=O)cn3n2)cnc1N
InChIKey: BOKSTHOMWGGGSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 312.33, ALogP 1.73, HBA 7, HBD 2, PSA 107.43, QED 0.76
Compound (SMILES): COCCOc1cc(-c2ccc3nc(NC(C)=O)cn3n2)cnc1N
InChIKey: DFSGJDVZSCMAOM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.36, ALogP 1.36, HBA 8, HBD 2, PSA 116.66, QED 0.65
Compound (SMILES): COc1nc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: CBSWJFLWYHWNJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 298.31, ALogP 1.34, HBA 7, HBD 2, PSA 107.43, QED 0.76
Compound (SMILES): CCOc1nc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: VFOHYUAAFPAAFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.33, ALogP 1.73, HBA 7, HBD 2, PSA 107.43, QED 0.76
Compound (SMILES): COCCOc1nc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: TXMXAPDKEYYXPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.36, ALogP 1.36, HBA 8, HBD 2, PSA 116.66, QED 0.65
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OCC(F)(F)F)n3)ccc2n1
InChIKey: ZBPVUAAHTGUPIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.3, ALogP 2.27, HBA 7, HBD 2, PSA 107.43, QED 0.73
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C)n3)ccc2n1
InChIKey: VVRKKZWMHACNMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.36, ALogP 2.12, HBA 7, HBD 2, PSA 107.43, QED 0.76
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C(F)(F)F)n3)ccc2n1
InChIKey: ADLJEZREHNJMCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.33, ALogP 2.66, HBA 7, HBD 2, PSA 107.43, QED 0.72
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCCC3)c2)n1
InChIKey: YRHUKOHIJREPRH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 374.44, ALogP 4.38, HBA 5, HBD 1, PSA 81.34, QED 0.74
Compound (SMILES): CN1CCN(C(=O)Oc2cccc(-c3cc(-c4ccccc4)nc(N)n3)c2)CC1
InChIKey: MBMNYBUCPCOZEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 389.46, ALogP 3.14, HBA 6, HBD 1, PSA 84.58, QED 0.74