lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)[C@H]1CC[C@H](NCc2ncc3c(n2)NC(=O)CO3)CC1
InChIKey: PIVJTBXDGKAQQI-BPUTZDHNSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of potassium channel Kv1.5 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.51, ALogP 1.33, HBA 9, HBD 3, PSA 137.05, QED 0.49
Compound (SMILES): N[C@@H](Cn1c(=O)ccc2ncc(F)cc21)[C@H]1CC[C@H](NCc2ccc3c(n2)NC(=O)CO3)CC1
InChIKey: MLJAZWVARQBZJC-ZVZYQTTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.52, ALogP 1.94, HBA 8, HBD 3, PSA 124.16, QED 0.51
Compound (SMILES): COc1cnc2ccc(=O)n(C[C@@H](N)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: HXCSDXBLCTUKEB-GPMSIDNRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.55, ALogP 1.81, HBA 9, HBD 3, PSA 133.39, QED 0.47
Compound (SMILES): COc1cc(CCC(=O)/C=C/CCCNc2c3c(nc4cc(Cl)ccc24)CC2CC(C)=CC3C2)ccc1O
InChIKey: XLIOMHFQNGCWAV-GQCTYLIASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide preincubated for 20 mins before substrate addition by Ellman method
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 531.1, ALogP 7.55, HBA 5, HBD 2, PSA 71.45, QED 0.16
Compound (SMILES): COc1cc(CCC(=O)/C=C/c2ccc(CNc3c4c(nc5cc(Cl)ccc35)CC3CC(C)=CC4C3)cc2)ccc1O
InChIKey: ANZARKBILMMHER-YRNVUSSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide preincubated for 20 mins before substrate addition by Ellman method
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 579.14, ALogP 8.43, HBA 5, HBD 2, PSA 71.45, QED 0.15
Compound (SMILES): COc1cc(CCC(=O)/C=C/c2ccc(CNc3c4c(nc5cc(Cl)ccc35)CC3CC(C)=CC4C3)cc2)cc(CN(C)C)c1O
InChIKey: AXRSIKMWRLWTDO-FMIVXFBMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide preincubated for 20 mins before substrate addition by Ellman method
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 636.24, ALogP 8.49, HBA 6, HBD 2, PSA 74.69, QED 0.13
Compound (SMILES): C/C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)C[C@]1(C)O[C@H]21
InChIKey: UJZQEHWESNKDAA-FCEMGJBISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as inhibition of acetylcholine hydrolysis after 30 mins by Ellmann's method
Measurement: IC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 258.32, ALogP 1.21, HBA 3, HBD 2, PSA 71.41, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)OC(C(=O)O)=C(C/C=C/c2ccc(C)cc2)[C@@H]1O
InChIKey: CCPSTGRFUHTVNN-DWYDXDSKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Binding affinity to Influenza A virus H5N1 Neuraminidase N1
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.45, ALogP -0.28, HBA 7, HBD 6, PSA 156.55, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)NC(=O)CSc1cccc2ccccc12
InChIKey: UVRXMGICDWZBSS-NTZWLTRZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) Neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by spectrofluorometry relative to control
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 532.58, ALogP -0.47, HBA 9, HBD 8, PSA 201.3, QED 0.12
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccccc2OCc2nnc(OCc3c(Cl)cccc3Cl)o2)S1
InChIKey: ANBUIWWJBQGMCU-LZYBPNLTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 478.31, ALogP 4.86, HBA 8, HBD 1, PSA 103.55, QED 0.48
Compound (SMILES): [2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: UNEVTVWOSGJGLU-WFGJKAKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): [2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Br)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: ZAEJFCCEYBSYJM-WFGJKAKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 351.12, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])c1c(Br)c2c(c(C([2H])([2H])[2H])c1Br)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: MHGZSKAUAPUHJN-WFGJKAKNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.01, ALogP 4.62, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): [2H]C([2H])([2H])c1ccc2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: CAQAACVIDLCMLM-FIBGUPNXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.19, ALogP 2.79, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])c1cc(Cl)c2c(c1)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: DIUCLSCBUOAEQY-FIBGUPNXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 292.64, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): [2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: AXLIJRCKRUPBPQ-WFGJKAKNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.22, ALogP 3.09, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): [2H]C([2H])([2H])c1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: NONBXOPYDWLZGR-FIBGUPNXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 292.64, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): [2H]C([2H])([2H])c1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: ILHUJLLYTPMLPK-FIBGUPNXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 337.09, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])c1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: DNSZVRYSOQVHKS-ZBJDZAJPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 356.22, ALogP 3.94, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): [2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: UNEVTVWOSGJGLU-FMQCZQQZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): [2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Br)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: ZAEJFCCEYBSYJM-FMQCZQQZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.12, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])c1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: NONBXOPYDWLZGR-ASGODXDTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.64, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): C[S+]([O-])c1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1
InChIKey: FFAYSMKZHCTGAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.51, ALogP 3.2, HBA 6, HBD 0, PSA 87.39, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)CCCN)c4)nn23)cc1
InChIKey: JNINMUNZXPHUNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 470.58, ALogP 2.59, HBA 8, HBD 1, PSA 124.49, QED 0.44
Compound (SMILES): C[S+]([O-])c1ccc(-c2cnc3ccc(-c4cccc(S(C)(=O)=O)c4)nn23)cc1
InChIKey: WMTOVCSCVDSNRN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.51, ALogP 3.2, HBA 6, HBD 0, PSA 87.39, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(C(=O)N5CCC(O)C5)cc4)n3n2)c1
InChIKey: UNQYETNZWCSFKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 462.53, ALogP 2.67, HBA 7, HBD 1, PSA 104.87, QED 0.5
Compound (SMILES): C[S+]([O-])c1ccc(-c2cnc3ccc(-c4cccc([S+](C)[O-])c4)nn23)cc1
InChIKey: YPIMJBIRSBZDAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.51, ALogP 3.54, HBA 5, HBD 0, PSA 76.31, QED 0.5
Compound (SMILES): O=S(=O)(c1cccc(-c2ccc3ncc(-c4ccc(-c5nnn[nH]5)cc4)n3n2)c1)C1CC1
InChIKey: JBRWHJYHBQJZBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 443.49, ALogP 3.18, HBA 8, HBD 1, PSA 118.79, QED 0.44
Compound (SMILES): C[S+]([O-])c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nn23)cc1
InChIKey: AZOMJHJHJUYVCE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.55, ALogP 3.74, HBA 6, HBD 0, PSA 87.39, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nn23)cc1
InChIKey: CMWOZPDEAWRWER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.55, ALogP 3.4, HBA 7, HBD 0, PSA 98.47, QED 0.46
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: JCIWRQONRGUTBC-QOXGANSBSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 402.54, ALogP 4.24, HBA 3, HBD 3, PSA 83.8, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: OKCMKCANLHYTDS-SATZCXPZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 427.55, ALogP 4.11, HBA 4, HBD 3, PSA 107.59, QED 0.53
Compound (SMILES): COC(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: HOCKLFLZBMGUKW-AHLSRPLNSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 460.58, ALogP 4.03, HBA 5, HBD 3, PSA 110.1, QED 0.44
Compound (SMILES): CCOC(=O)Cc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: NLBOKXXRSIXQSX-IUXZIFGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 488.63, ALogP 4.35, HBA 5, HBD 3, PSA 110.1, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)c1.O=C(O)C(F)(F)F
InChIKey: IECKGYHNKLWLFF-AHLSRPLNSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 427.55, ALogP 4.11, HBA 4, HBD 3, PSA 107.59, QED 0.53
Compound (SMILES): CCOC(=O)Cc1cccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)c1.O=C(O)C(F)(F)F
InChIKey: AVANNKANBWVKGX-IELCCSRCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 488.63, ALogP 4.35, HBA 5, HBD 3, PSA 110.1, QED 0.37
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(S(N)(=O)=O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: ORECREJCONFHHD-AYEYRVMASA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 481.62, ALogP 2.89, HBA 5, HBD 4, PSA 143.96, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: CROUIJYHXVQHRA-OVXWWNFRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 445.57, ALogP 3.34, HBA 4, HBD 4, PSA 126.89, QED 0.42
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(=O)O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: ASQMBCCEERIFQP-AYEYRVMASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 446.55, ALogP 3.94, HBA 4, HBD 4, PSA 121.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: QOHYPPFPTBEEEU-HJYMGNQYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 459.59, ALogP 3.6, HBA 4, HBD 4, PSA 112.9, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: FYQXCNURGKPUAC-LEONTYCUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 473.62, ALogP 3.94, HBA 4, HBD 3, PSA 104.11, QED 0.46
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(CC(=O)O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: MONXMXCBSGQDTC-SATZCXPZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.58, ALogP 3.87, HBA 4, HBD 4, PSA 121.1, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(CC(N)=O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: BCCZLQYGKJAHNX-SATZCXPZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.59, ALogP 3.27, HBA 4, HBD 4, PSA 126.89, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc(C(N)=O)c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: OIBNJVRCTCTXOL-NXAKCKNPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.57, ALogP 3.34, HBA 4, HBD 4, PSA 126.89, QED 0.42
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc(CC(=O)O)c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: CZIMQHOYBSEVQT-AHLSRPLNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 460.58, ALogP 3.87, HBA 4, HBD 4, PSA 121.1, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc(CC(N)=O)c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: ABKXFVWKFAXVFL-AHLSRPLNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 459.59, ALogP 3.27, HBA 4, HBD 4, PSA 126.89, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(Br)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: DTJLQSIMCTZPDP-KXGBIOHPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 524.46, ALogP 4.1, HBA 4, HBD 4, PSA 126.89, QED 0.35
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: XALLZNDKDDAFQO-KXGBIOHPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.01, ALogP 3.99, HBA 4, HBD 4, PSA 126.89, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(F)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: GPSHLHZVRVCPHY-KXGBIOHPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.56, ALogP 3.48, HBA 4, HBD 4, PSA 126.89, QED 0.41
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: QJLDODSSPFOUCS-JIXBSQRZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.58, ALogP 3.7, HBA 5, HBD 5, PSA 138.5, QED 0.29
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: LHBYFFXOUVRTCW-WUZJXDRUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(F)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: IWZOTNVKWURQGU-WUZJXDRUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 475.57, ALogP 3.84, HBA 5, HBD 5, PSA 138.5, QED 0.28
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccccc3)o2)CC1
InChIKey: GKDIFYSGHKBGCN-BVSLBCMMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 403.53, ALogP 4.51, HBA 4, HBD 2, PSA 81.15, QED 0.61
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)n[nH]2)CC1
InChIKey: WATXLIITIVMJEL-JBACZVJFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 403.53, ALogP 3.64, HBA 4, HBD 3, PSA 96.69, QED 0.56
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccccc3)n[nH]2)CC1
InChIKey: OAMKOZSWGNQLBN-RRPUWOKSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.54, ALogP 4.24, HBA 3, HBD 3, PSA 83.8, QED 0.55
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nn(-c3ccccc3)c(=O)[nH]2)CC1
InChIKey: IGJXIYYRFSWODZ-ZJOUEHCJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 3074 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.53, ALogP 2.73, HBA 5, HBD 3, PSA 105.8, QED 0.55
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2c[nH]c(-c3ccccc3)n2)CC1
InChIKey: WYYONAKAKFTFOR-BVSLBCMMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.54, ALogP 4.24, HBA 3, HBD 3, PSA 83.8, QED 0.55
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VGWZAHYVUANFST-QYZOEREBSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of human recombinant ADAM17 using Mca-PLAQAV-Dpa-RSSSR-NH2
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 463.58, ALogP 0.37, HBA 6, HBD 6, PSA 176.64, QED 0.12
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O
InChIKey: CHCWPXOCMTZBSY-VJTSUQJLSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of human recombinant ADAM17 using Mca-PLAQAV-Dpa-RSSSR-NH2
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 585.68, ALogP 1.98, HBA 6, HBD 6, PSA 179.72, QED 0.09
Compound (SMILES): CC(C)C[C@H](CC(=O)NOC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O
InChIKey: KFGQNXFUJFZCKJ-RDAHNBDFSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of human recombinant ADAM17 using Mca-PLAQAV-Dpa-RSSSR-NH2
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 707.78, ALogP 3.5, HBA 7, HBD 5, PSA 185.79, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(S(=O)(=O)c3ccccc3)cc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1
InChIKey: GALDZRYXDQCYKT-WKILWMFISA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.53, ALogP 3.4, HBA 7, HBD 4, PSA 120, QED 0.48
Compound (SMILES): Cn1cnc(Nc2cc(S(=O)(=O)c3ccccc3)cc(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: KUYRNJZDMACMLE-WKILWMFISA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.53, ALogP 3.11, HBA 8, HBD 3, PSA 109.14, QED 0.55
Compound (SMILES): Cc1cnc(Nc2cc(S(=O)(=O)c3ccccc3)cc(N[C@H]3CC[C@H](O)CC3)n2)s1
InChIKey: PNZYVKFWEGUVMT-WKILWMFISA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 444.58, ALogP 4.14, HBA 8, HBD 3, PSA 104.21, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Nc2nc3ccccc3s2)nc(N[C@H]2CC[C@H](O)CC2)c1
InChIKey: LDUPTQXVKWIYNL-QAQDUYKDSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.62, ALogP 4.98, HBA 8, HBD 3, PSA 104.21, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccccc3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
InChIKey: YIGXUZJWVOKKIO-MXVIHJGJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 489.6, ALogP 4.76, HBA 7, HBD 4, PSA 120, QED 0.3
Compound (SMILES): COc1cccc(-c2cc(Nc3cc(S(=O)(=O)c4ccccc4)cc(N[C@H]4CC[C@H](O)CC4)n3)n[nH]2)c1
InChIKey: JVXRHWSEEPNMGA-MXVIHJGJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 519.63, ALogP 4.77, HBA 8, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(Nc3cc(S(=O)(=O)c4ccccc4)cc(N[C@H]4CC[C@H](O)CC4)n3)n[nH]2)cc1
InChIKey: WNHYLRYHEVZFLP-MXVIHJGJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.63, ALogP 4.77, HBA 8, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccc(F)cc3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
InChIKey: TVJYLRMZBXAVJM-MXVIHJGJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 507.59, ALogP 4.9, HBA 7, HBD 4, PSA 120, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccc(C(F)(F)F)cc3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
InChIKey: PBOLLFOZRONYDD-MXVIHJGJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 557.6, ALogP 5.78, HBA 7, HBD 4, PSA 120, QED 0.23
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccc(OC(F)(F)F)cc3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
InChIKey: JXQRRMGTBURATQ-WGSAOQKQSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 573.6, ALogP 5.66, HBA 8, HBD 4, PSA 129.23, QED 0.21
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Nc2cc(C3CCC3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
InChIKey: WUUMLRFWELOVFR-IYARVYRRSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 467.6, ALogP 4.36, HBA 7, HBD 4, PSA 120, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Nc2cc(C3CCCC3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
InChIKey: DOBZFSQNBHNUFD-WGSAOQKQSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 481.62, ALogP 4.75, HBA 7, HBD 4, PSA 120, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Nc2cc(C3CCCCC3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
InChIKey: NBUAJMSLXNMTDE-MXVIHJGJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 495.65, ALogP 5.14, HBA 7, HBD 4, PSA 120, QED 0.36
Compound (SMILES): NC(=O)[C@@H]1CC(=O)N[C@H]2CC[C@H](CC2)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UTCGWWMKCUQPIO-YQVBFXFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 739.87, ALogP 0.64, HBA 8, HBD 8, PSA 234.84, QED 0.14
Compound (SMILES): NC(=O)[C@@H]1CC(=O)N[C@H]2CC[C@@H](CC2)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UTCGWWMKCUQPIO-PAQLIYSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 739.87, ALogP 0.64, HBA 8, HBD 8, PSA 234.84, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@H](CC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZNJPNLLIMMTKCN-SNQLSURLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 767.93, ALogP 1.26, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@@H](CC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZNJPNLLIMMTKCN-FBNXWHBBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 767.93, ALogP 1.26, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Nc4ccccc4)CC3)ccc2o1
InChIKey: MWEVIYLWRNWLGZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 16890 nM (pChEMBL 4.769999980926514)
Descriptors: MW 393.44, ALogP 3.96, HBA 5, HBD 1, PSA 75.02, QED 0.68
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)ccc2o1
InChIKey: AKAXPDXZJCXTKY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 20670 nM (pChEMBL 4.679999828338623)
Descriptors: MW 427.89, ALogP 4.62, HBA 5, HBD 1, PSA 75.02, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Nc4ccc(C(C)=O)cc4)CC3)ccc2o1
InChIKey: NIXMANJQIUWZHU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.48, ALogP 4.17, HBA 6, HBD 1, PSA 92.09, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)ccc2o1
InChIKey: XQRGFNIRTZIOKG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 438.44, ALogP 3.87, HBA 7, HBD 1, PSA 118.16, QED 0.36
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)Nc4ccc(OC)cc4)CC3)ccc2o1
InChIKey: VYTCUOLTXSZUCF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.47, ALogP 3.97, HBA 6, HBD 1, PSA 84.25, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)NCc4ccccc4)CC3)ccc2o1
InChIKey: JSNZETUOEWUPEI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 407.47, ALogP 3.64, HBA 5, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=O)NCc4ccc(Cl)cc4)CC3)ccc2o1
InChIKey: QTXVTLMLSFDJFK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 441.92, ALogP 4.29, HBA 5, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccccc4)CC3)ccc2o1
InChIKey: XJDBQBUNNKLDLH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 15630 nM (pChEMBL 4.809999942779541)
Descriptors: MW 409.51, ALogP 4.13, HBA 5, HBD 1, PSA 57.95, QED 0.51
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)ccc2o1
InChIKey: UKNZVVGFMVZLCT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 35180 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.96, ALogP 4.78, HBA 5, HBD 1, PSA 57.95, QED 0.46
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccc(C(C)=O)cc4)CC3)ccc2o1
InChIKey: QNHYATCOTZIJKW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 27340 nM (pChEMBL 4.559999942779541)
Descriptors: MW 451.55, ALogP 4.33, HBA 6, HBD 1, PSA 75.02, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccc([N+](=O)[O-])cc4)CC3)ccc2o1
InChIKey: SBNWUJWCMOPMKQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 454.51, ALogP 4.04, HBA 7, HBD 1, PSA 101.09, QED 0.26
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)ccc2o1
InChIKey: OWOVRMSXVBVBJJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 24390 nM (pChEMBL 4.610000133514404)
Descriptors: MW 439.54, ALogP 4.14, HBA 6, HBD 1, PSA 67.18, QED 0.47
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=S)NCc4ccccc4)CC3)ccc2o1
InChIKey: PJRHIHPZALUVEJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 20450 nM (pChEMBL 4.690000057220459)
Descriptors: MW 423.54, ALogP 3.81, HBA 5, HBD 1, PSA 57.95, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2cc(N3CCN(C(=S)NCc4ccc(Cl)cc4)CC3)ccc2o1
InChIKey: RIFKDSWRJKRSCI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 457.98, ALogP 4.46, HBA 5, HBD 1, PSA 57.95, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nsc3ccccc23)CC1
InChIKey: XEESFFVLWVEUCD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 19870 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.44, ALogP 3.65, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2nsc3ccccc23)CC1
InChIKey: QTNUSHNFNCQFCP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 372.88, ALogP 4.3, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3nsc4ccccc34)CC2)cc1
InChIKey: UMVIDOQFMNRLQD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 380.47, ALogP 3.85, HBA 5, HBD 1, PSA 65.54, QED 0.7
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nsc3ccccc23)CC1
InChIKey: VIXSHQOPCGGOJO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 27110 nM (pChEMBL 4.570000171661377)
Descriptors: MW 383.43, ALogP 3.56, HBA 6, HBD 1, PSA 91.61, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nsc4ccccc34)CC2)cc1
InChIKey: STUCWLIZYBYUOK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 26180 nM (pChEMBL 4.579999923706055)
Descriptors: MW 368.46, ALogP 3.66, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)N1CCN(c2nsc3ccccc23)CC1
InChIKey: PVQXZMBDKWLIKA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 352.46, ALogP 3.33, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)N1CCN(c2nsc3ccccc23)CC1
InChIKey: DFXJKYBWYDQORQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 386.91, ALogP 3.98, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): S=C(Nc1ccccc1)N1CCN(c2nsc3ccccc23)CC1
InChIKey: BIWXHMGQMIWBLD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.5, ALogP 3.82, HBA 4, HBD 1, PSA 31.4, QED 0.71
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N1CCN(c2nsc3ccccc23)CC1
InChIKey: MDRFEKSMEAOGOJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 388.95, ALogP 4.47, HBA 4, HBD 1, PSA 31.4, QED 0.65
Compound (SMILES): CC(=O)c1ccc(NC(=S)N2CCN(c3nsc4ccccc34)CC2)cc1
InChIKey: NPTIEDJVXAQEHX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 396.54, ALogP 4.02, HBA 5, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3nsc4ccccc34)CC2)cc1
InChIKey: UPDVYCSAZWBUBM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 399.5, ALogP 3.72, HBA 6, HBD 1, PSA 74.54, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3nsc4ccccc34)CC2)cc1
InChIKey: PVELWAKDYRMZML-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.53, ALogP 3.82, HBA 5, HBD 1, PSA 40.63, QED 0.69
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2nsc3ccccc23)CC1
InChIKey: DEKHFYYVWGZWQC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 45970 nM (pChEMBL 4.340000152587891)
Descriptors: MW 368.53, ALogP 3.49, HBA 4, HBD 1, PSA 31.4, QED 0.72
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)N1CCN(c2nsc3ccccc23)CC1
InChIKey: VHVHXGOJKMMGSV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay
Measurement: IC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.98, ALogP 4.15, HBA 4, HBD 1, PSA 31.4, QED 0.67
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: LJCBFOPJUDOLHP-HINCYOGESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 547.65, ALogP 6.69, HBA 5, HBD 2, PSA 84.86, QED 0.08
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NC(Cc1ccc(OCCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: CKEDRKQJRZQAFF-MIBBFHLLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 561.68, ALogP 7.08, HBA 5, HBD 2, PSA 84.86, QED 0.07