lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C1/C(=O)N(CCc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: HQGOAAKHDFQVMD-NBVRZTHBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.85, ALogP 4.59, HBA 3, HBD 0, PSA 50.27, QED 0.47
Compound (SMILES): O=C(/C=C1/C(=O)N(CCCc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: SXBQIKGLHXZFIF-XDJHFCHBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.88, ALogP 4.98, HBA 3, HBD 0, PSA 50.27, QED 0.43
Compound (SMILES): CN(C)C(=O)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: STGRCDGHWXUTJM-FMIVXFBMSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 355.78, ALogP 3.03, HBA 4, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): CCOC(=O)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: WGARNOBOUDJRME-FMIVXFBMSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 356.77, ALogP 3.5, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)/C(=C/C(=O)c3cccnc3)c3c(Cl)cccc32)c1
InChIKey: XXYMMURTNXWEKQ-LDADJPATSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.86, ALogP 4.33, HBA 5, HBD 0, PSA 76.57, QED 0.34
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)/C(=C/C(=O)c3cccnc3)c3c(Cl)cccc32)cc1
InChIKey: KZURVWNQVDRESW-LDADJPATSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.86, ALogP 4.33, HBA 5, HBD 0, PSA 76.57, QED 0.34
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C(=O)c1cccnc1
InChIKey: DPVXFHPWUBDVMN-XYOKQWHBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 250.26, ALogP 2.3, HBA 3, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): O=C1Nc2cccc(Br)c2/C1=C\C(=O)c1cccnc1
InChIKey: GGFKPYBOYPQZEI-JXMROGBWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\C(=O)c1cccnc1
InChIKey: KHOAWABCAALLAC-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1cccnc1
InChIKey: SMTHKUIIZITEFW-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)/C(=C\C(=O)c1cccnc1)C(=O)N2
InChIKey: QQGMUASZKCJWCC-MDWZMJQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.28, ALogP 2.61, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\C(=O)c1cccnc1
InChIKey: CTPUBISRWXAXMN-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.25, ALogP 2.21, HBA 5, HBD 1, PSA 102.2, QED 0.4
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C\C(=O)c1cccnc1
InChIKey: VZMWBURMKWVEHU-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C\C(=O)c1cccnc1
InChIKey: IRRJNRULSGCVQV-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2c(Cl)cccc2/C1=C\C(=O)c1cccnc1
InChIKey: CNMQGUYQDMPZJV-YRNVUSSQSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C\C(=O)c1cccnc1
InChIKey: OWPAVLUZKPJKLG-YRNVUSSQSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): COc1cc(CNCCCNC2=CC(=O)C(NCCCNCc3ccc(O)c(OC)c3)=CC2=O)ccc1O
InChIKey: LAYZENWRJFTEBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.62, ALogP 1.87, HBA 10, HBD 6, PSA 141.18, QED 0.14
Compound (SMILES): COc1cc(CNCCCCCCNC2=CC(=O)C(NCCCCCCNCc3ccc(O)c(OC)c3)=CC2=O)ccc1O
InChIKey: ASJXQHKDXMZZHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 608.78, ALogP 4.21, HBA 10, HBD 6, PSA 141.18, QED 0.09
Compound (SMILES): O=C1C=C(NCCCNCc2cc3ccccc3o2)C(=O)C=C1NCCCNCc1cc2ccccc2o1
InChIKey: OWYKGTIBTVFDHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 512.61, ALogP 3.94, HBA 8, HBD 4, PSA 108.54, QED 0.15
Compound (SMILES): O=C1C=C(NCCCCCCNCc2cc3ccccc3o2)C(=O)C=C1NCCCCCCNCc1cc2ccccc2o1
InChIKey: NJTBEMRBNQBIOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.77, ALogP 6.28, HBA 8, HBD 4, PSA 108.54, QED 0.07
Compound (SMILES): O=C1C=C(NCCCNCc2nc3ccccc3s2)C(=O)C=C1NCCCNCc1nc2ccccc2s1
InChIKey: BSPUDLZJTPHIOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.72, ALogP 3.66, HBA 10, HBD 4, PSA 108.04, QED 0.14
Compound (SMILES): O=C1C=C(NCCCCCCNCc2nc3ccccc3s2)C(=O)C=C1NCCCCCCNCc1nc2ccccc2s1
InChIKey: PHMOEVJESDPKQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 630.88, ALogP 6.01, HBA 10, HBD 4, PSA 108.04, QED 0.07
Compound (SMILES): O=C1C=C(NCCCNCc2ccc(-c3nc4ccccc4s3)cc2)C(=O)C=C1NCCCNCc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: CGLJQSSUGVUSLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 698.92, ALogP 7, HBA 10, HBD 4, PSA 108.04, QED 0.06
Compound (SMILES): O=C1C=C(NCCCCCCNCc2ccc(-c3nc4ccccc4s3)cc2)C(=O)C=C1NCCCCCCNCc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: DMJZMKWUENVGJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 783.08, ALogP 9.34, HBA 10, HBD 4, PSA 108.04, QED 0.04
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3CC3)nnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BDDIHNANOYWTHE-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 548.6, ALogP 4.14, HBA 7, HBD 2, PSA 113.73, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BMFHNHUWMVEAMQ-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 589.57, ALogP 4.97, HBA 6, HBD 2, PSA 100.84, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2ccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: MOCVBJOZHOAQQH-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 507.55, ALogP 3.86, HBA 6, HBD 2, PSA 100.84, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2cc(CC(F)(F)F)nc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LEZDWRNJGFRDJB-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 589.57, ALogP 4.97, HBA 6, HBD 2, PSA 100.84, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2cc(CO)nc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: PWKAMDVVLHKJMA-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 537.57, ALogP 3.36, HBA 7, HBD 3, PSA 121.07, QED 0.37
Compound (SMILES): Cc1cn2c(n1)[C@H](NC(=O)N1CCC(n3c(=O)[nH]c4ncccc43)CC1)CC[C@@H](c1cccc(F)c1F)C2
InChIKey: GSTBSGVMJQJSEC-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.57, ALogP 4.17, HBA 6, HBD 2, PSA 100.84, QED 0.42
Compound (SMILES): Cc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: VDDUJICDCVRXSR-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 521.57, ALogP 4.17, HBA 6, HBD 2, PSA 100.84, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CO)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SOKXKOCJIVAZNC-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 537.57, ALogP 3.36, HBA 7, HBD 3, PSA 121.07, QED 0.37
Compound (SMILES): CNCCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: PQPXBDNOQMKDCE-WZONZLPQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 564.64, ALogP 3.63, HBA 7, HBD 3, PSA 112.87, QED 0.33
Compound (SMILES): CN(C)C(=O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: KCZVCEFNXVMBEO-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 578.62, ALogP 3.57, HBA 7, HBD 2, PSA 121.15, QED 0.38
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(-c3ccccc3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: NJQBSNQWAUTQIA-PXDATVDWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.64, ALogP 5.53, HBA 6, HBD 2, PSA 100.84, QED 0.29
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(-c3nccs3)cnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: UCMJAAYLOOVQGB-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 590.66, ALogP 4.99, HBA 8, HBD 2, PSA 113.73, QED 0.31
Compound (SMILES): CC(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: QFXXYEKLOZNNSU-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 549.63, ALogP 4.99, HBA 6, HBD 2, PSA 100.84, QED 0.37
Compound (SMILES): COc1cc(N2C(=O)CCC2=O)cc(OC)c1OC
InChIKey: FKTQOAHSWJHQOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.26, ALogP 1.37, HBA 5, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): O=C1CCC(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: GAIXRKYEBJQENF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.52, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COc1cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc(OC)c1OC
InChIKey: MPYWFBMTJXTAGS-TXEJJXNPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.34, ALogP 2.17, HBA 5, HBD 0, PSA 65.07, QED 0.63
Compound (SMILES): O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: UQGZLTPPVYCJEA-DTORHVGOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.6, ALogP 4.1, HBA 2, HBD 0, PSA 37.38, QED 0.44
Compound (SMILES): COc1cc(N2C(=O)c3nccnc3C2=O)cc(OC)c1OC
InChIKey: JNESZYJVSXNOJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.29, ALogP 1.3, HBA 7, HBD 0, PSA 90.85, QED 0.79
Compound (SMILES): O=C1c2nccnc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: YMNSMFPTKNHFBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.54, ALogP 3.24, HBA 4, HBD 0, PSA 63.16, QED 0.6
Compound (SMILES): COc1cc(N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIKey: XEQSSIABKLVMDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.31, ALogP 2.51, HBA 5, HBD 0, PSA 65.07, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: STAUHFKKYJZTIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.57, ALogP 4.45, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): COc1cc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc(OC)c1OC
InChIKey: FCQFHRMDZZRIPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.31, ALogP 2.42, HBA 7, HBD 0, PSA 108.21, QED 0.46
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: CKUHUIXBEJDSQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 371.56, ALogP 4.36, HBA 4, HBD 0, PSA 80.52, QED 0.34
Compound (SMILES): COc1cc(N2C(=O)c3ccc(C)cc3C2=O)cc(OC)c1OC
InChIKey: LYZAOROCZZOGTL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.34, ALogP 2.82, HBA 5, HBD 0, PSA 65.07, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1cc(Cl)c(Cl)c(Cl)c1)C2=O
InChIKey: UAQIZUOPEZZQCR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.59, ALogP 4.76, HBA 2, HBD 0, PSA 37.38, QED 0.55
Compound (SMILES): COc1cc(N2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc(OC)c1OC
InChIKey: UCKCQKFFYZEKJR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 3.81, HBA 5, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1cc(Cl)c(Cl)c(Cl)c1)C2=O
InChIKey: ZRXYOWQFZOBFSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.67, ALogP 5.74, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): COc1cc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc(OC)c1OC
InChIKey: DRRPERJPOWCAOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.2, ALogP 3.82, HBA 5, HBD 0, PSA 65.07, QED 0.75
Compound (SMILES): O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: WIBREDYTHGOZCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 5.75, HBA 2, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): COc1cc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc(OC)c1OC
InChIKey: RWNGNXIMUOVWHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.09, ALogP 5.13, HBA 5, HBD 0, PSA 65.07, QED 0.37
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: DQYUYLGCWJEMPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.35, ALogP 7.06, HBA 2, HBD 0, PSA 37.38, QED 0.26
Compound (SMILES): COc1cc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc(OC)c1OC
InChIKey: FUJSFYORJDNWNJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.89, ALogP 5.56, HBA 5, HBD 0, PSA 65.07, QED 0.25
Compound (SMILES): O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: XIAWFLUXPLYMDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 642.15, ALogP 7.5, HBA 2, HBD 0, PSA 37.38, QED 0.18
Compound (SMILES): COc1cc(N2C(=O)c3cccc4cccc(c34)C2=O)cc(OC)c1OC
InChIKey: IJCJOPTZJRPDFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 3.67, HBA 5, HBD 0, PSA 65.07, QED 0.66
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: KVJQOJJVSPXGPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.63, ALogP 5.6, HBA 2, HBD 0, PSA 37.38, QED 0.41
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc(OC)c1OC
InChIKey: NINRJZJPPYEPHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.41, ALogP 3.53, HBA 6, HBD 0, PSA 66.76, QED 0.53
Compound (SMILES): O=c1c2ccccc2c2ccccc2c(=O)n1-c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: VVBLTHNPQQVKDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.66, ALogP 5.46, HBA 3, HBD 0, PSA 39.07, QED 0.4
Compound (SMILES): COc1cc(N2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc(OC)c1OC
InChIKey: VTKYTVCTACCPQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.02, ALogP 4.66, HBA 5, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): O=C1C2C(C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: FZDYPDCQDADZOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.28, ALogP 6.6, HBA 2, HBD 0, PSA 37.38, QED 0.23
Compound (SMILES): COc1ccc2c(c1)COc1ccccc1CN2c1ccccc1
InChIKey: IPXQWAGOZLFNEJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]dynorphin from kappa opioid receptor in BALB/c mouse brain membrane by liquid scintillation counting
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 317.39, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): CCNCc1ccc(-c2ccc3ncnc(NCC(C)(C)C)c3c2)o1
InChIKey: BIDTZRBRWDXWHU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 338.46, ALogP 4.46, HBA 5, HBD 2, PSA 62.98, QED 0.69
Compound (SMILES): CO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: LFFCWNLZHCJIOX-SNVDMVNESA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 269.34, ALogP -2.93, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: ZWQGJSIJKDNYNJ-DUCSVCKVSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 283.37, ALogP -2.54, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCO[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: YATZMPAPKBNKEY-DTFRTGKBSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.66, ALogP 1.75, HBA 6, HBD 5, PSA 110.38, QED 0.17
Compound (SMILES): F[B-](F)(F)F.OC[C@H](OCc1ccccc1)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YVENXOIJVKDSMY-DOKKJCRISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat small intestinal maltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 345.44, ALogP -1.36, HBA 6, HBD 5, PSA 110.38, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: IIBLNMYMPDUKOQ-HKDUHGGJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 482.97, ALogP 2.79, HBA 6, HBD 3, PSA 107.69, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@]1(C)c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: PSWJMXOVKOAUDH-VLYKXWEESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 497, ALogP 2.96, HBA 6, HBD 3, PSA 107.69, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC=C[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: GZGYPOLQWKTPLV-HKDUHGGJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 480.95, ALogP 2.56, HBA 6, HBD 3, PSA 107.69, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC[C@H](O)C1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: ZONDWYRVJNIZDM-GWSXGMLESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 498.97, ALogP 1.76, HBA 7, HBD 4, PSA 127.92, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1C[C@H](O)CC1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: LCAPTPZGZUFLDO-SGJWMDMVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 498.97, ALogP 1.76, HBA 7, HBD 4, PSA 127.92, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCCC1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: JOZFAGBSZGGXDH-WRJCVHQSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 497, ALogP 3.18, HBA 6, HBD 3, PSA 107.69, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCCC1c1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1
InChIKey: JSERLHVWMSVIHR-WRJCVHQSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497, ALogP 3.18, HBA 6, HBD 3, PSA 107.69, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCCC1c1ccccc1)c1ccc(-n2cccn2)cc1
InChIKey: ZOKQJQBCYOXVPM-XBMUXEHLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.55, ALogP 2.53, HBA 6, HBD 3, PSA 107.69, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2
InChIKey: LELQFMOAGQJJJA-CDAGOOBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 605.09, ALogP 3.62, HBA 8, HBD 3, PSA 126.15, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2
InChIKey: LWPLUEZJXCPLQV-UHQYVANJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 570.65, ALogP 2.96, HBA 8, HBD 3, PSA 126.15, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccccc1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2
InChIKey: JSAOVNMPWWFGKA-ZHPCLXNJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 584.67, ALogP 3.01, HBA 8, HBD 3, PSA 126.15, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cc[nH]n1)c1ccc(-n2cccn2)cc1
InChIKey: MFBZIXAIGOTFGJ-LMFCIFFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.49, ALogP 0.86, HBA 7, HBD 4, PSA 136.37, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccn(C)n1)c1ccc(-n2cccn2)cc1
InChIKey: RJLCFLKZMDBPQD-NMSZZDKCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.52, ALogP 0.87, HBA 8, HBD 3, PSA 125.51, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1nccs1)c1ccc(-n2cccn2)cc1
InChIKey: FPFGKLJJFZLDHL-UTRMSSBJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 455.54, ALogP 1.59, HBA 8, HBD 3, PSA 120.58, QED 0.5
Compound (SMILES): Cc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: GJMGFBGQFASNQQ-AVQSHMDHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 469.57, ALogP 1.9, HBA 8, HBD 3, PSA 120.58, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(N)n1)c1ccc(-n2cccn2)cc1
InChIKey: HSIRPRQAXKBTSI-BYNBJNPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.56, ALogP 1.17, HBA 9, HBD 4, PSA 146.6, QED 0.41
Compound (SMILES): CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: XOYUIYPTVVQFBX-LMFCIFFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.58, ALogP 1.63, HBA 9, HBD 4, PSA 132.61, QED 0.38
Compound (SMILES): CCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: AZHITYDBWVREAF-NMSZZDKCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.61, ALogP 2.02, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): CCCNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: OJMXNABFAINMBJ-XUFNMVPLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.64, ALogP 2.41, HBA 9, HBD 4, PSA 132.61, QED 0.33
Compound (SMILES): CC(C)Nc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: SLXFUJBJUAFMPC-XUFNMVPLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.64, ALogP 2.41, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: PRUCBZGVKSTGBL-FPHUIIFBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.62, ALogP 2.17, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CCC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: RIKDCTFOLNLMSX-HKDUHGGJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.65, ALogP 2.56, HBA 9, HBD 4, PSA 132.61, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2ccccc2F)n1)c1ccc(-n2cccn2)cc1
InChIKey: QRDIQZQQVWIMMN-LRGWBYFTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 564.64, ALogP 3.47, HBA 9, HBD 4, PSA 132.61, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2cccnc2)n1)c1ccc(-n2cccn2)cc1
InChIKey: ZAHVPBWMKQVFIS-SFUZCSOBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 547.64, ALogP 2.73, HBA 10, HBD 4, PSA 145.5, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(N(C)C)n1)c1ccc(-n2cccn2)cc1
InChIKey: KNMKWKQDFDIRKE-NMSZZDKCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.61, ALogP 1.66, HBA 9, HBD 3, PSA 123.82, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(N2CCCCC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: PXCHESJMUGWIGT-RKNIQEAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 538.67, ALogP 2.58, HBA 9, HBD 3, PSA 123.82, QED 0.4
Compound (SMILES): CC(C)(O)[C@H]1CC[C@@](C)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)C1
InChIKey: HWSOHMCMQHZNFN-NDRUJCHXSA-N
Target: Ribonuclease HI (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A7Y4
Assay: Inhibition of Escherichia coli recombinant ribonuclease H after 30 mins by FRET quenching assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.41, ALogP -1.51, HBA 8, HBD 6, PSA 139.84, QED 0.36
Compound (SMILES): CC(C)(O)[C@H]1CC=C(CO[C@H]2O[C@@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIKey: MQXZFEFINCOMLT-SVOIQLESSA-N
Target: Ribonuclease HI (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A7Y4
Assay: Inhibition of Escherichia coli recombinant ribonuclease H after 30 mins by FRET quenching assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.51, ALogP -2.24, HBA 11, HBD 7, PSA 178.53, QED 0.2
Compound (SMILES): C[C@H](O)CC[C@@]1(O)[C@@H](C)C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C
InChIKey: ARLXZLBJVXNRGP-GFFWZXEVSA-N
Target: Ribonuclease HI (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A7Y4
Assay: Inhibition of Escherichia coli recombinant ribonuclease H after 30 mins by FRET quenching assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.49, ALogP -0.48, HBA 8, HBD 6, PSA 139.84, QED 0.36
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: BHUHTEAJYSUNLI-PEVLUNPASA-N
Target: Ribonuclease HI (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A7Y4
Assay: Inhibition of Escherichia coli recombinant ribonuclease H after 30 mins by FRET quenching assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.41, ALogP -0.27, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: STMMWXRQAOVQNP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.55, ALogP 2.32, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): CN(C(=O)CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: CLXRDURJLYSMHZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 560.55, ALogP 3.24, HBA 8, HBD 2, PSA 131.47, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: RCSWIFOOANTXTQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.63, ALogP 2.68, HBA 8, HBD 2, PSA 116.25, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=O)CCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: WBIKMXRYXWFRCE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.61, ALogP 3.01, HBA 8, HBD 2, PSA 122.24, QED 0.21
Compound (SMILES): COc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: MASDJPGVHCTFLM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.55, ALogP 1.72, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: OICBVOJTVMMIHN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 505.59, ALogP 1.78, HBA 8, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): O=C(NCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: JNMYIRAUFFFDQS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 546.52, ALogP 2.61, HBA 8, HBD 3, PSA 140.26, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)c(C)c1
InChIKey: KLRCKSDGEDNMNL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 490.58, ALogP 2.33, HBA 7, HBD 3, PSA 131.03, QED 0.28
Compound (SMILES): O=C(NCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)C1CCCCC1
InChIKey: UKBSDNIYHDAZDN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.57, ALogP 1.98, HBA 7, HBD 3, PSA 131.03, QED 0.29
Compound (SMILES): CCCC(C)(C)C(=O)NCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIKey: NVZOQOOLHGCJGV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.59, ALogP 2.23, HBA 7, HBD 3, PSA 131.03, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)CCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: SJTWWQWUAQAYAB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.55, ALogP 2.23, HBA 8, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: CADOQGNFDXDEHI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.58, ALogP 2.62, HBA 8, HBD 2, PSA 122.24, QED 0.23
Compound (SMILES): CN(C)c1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: WWVWMBFCEZHXFR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.59, ALogP 2.38, HBA 8, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): O=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: PCOMQZCYLOTKTN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 546.52, ALogP 3.21, HBA 8, HBD 3, PSA 140.26, QED 0.23
Compound (SMILES): O=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)N1CCCCC1
InChIKey: DZVDZJSJBKHJOK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.55, ALogP 1.69, HBA 7, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): CN(C)c1ccc(NC(=O)CCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: WNBNYVCTXXPOJB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 519.62, ALogP 2.77, HBA 8, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): COc1ccc(OCCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: DLMROZSTEBHAOO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 479.55, ALogP 2.76, HBA 8, HBD 2, PSA 120.39, QED 0.29
Compound (SMILES): COCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: DJPVYVKVYULAAE-VGOFRKELSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 551.6, ALogP 4.01, HBA 7, HBD 2, PSA 110.07, QED 0.39
Compound (SMILES): COC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: JCGMRLVNSPQGSJ-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 579.65, ALogP 4.75, HBA 7, HBD 2, PSA 110.07, QED 0.35
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: ULCGVMPPRBYWMX-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 574.55, ALogP 4.98, HBA 5, HBD 2, PSA 92.15, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3(C(F)(F)F)CC3)cnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: HIOOJZMLSORUQH-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 600.59, ALogP 5.46, HBA 5, HBD 2, PSA 92.15, QED 0.39
Compound (SMILES): COCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: KOWBQWYMVQYTPO-VGOFRKELSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 536.58, ALogP 4.02, HBA 6, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): COC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: ZRQQTMZQOCPQHF-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 564.64, ALogP 4.75, HBA 6, HBD 2, PSA 101.38, QED 0.48
Compound (SMILES): O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)O1
InChIKey: FTBFNPPRRNOXIX-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from human recombinant CGRP receptor
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 590.55, ALogP 5.54, HBA 6, HBD 2, PSA 101.38, QED 0.39