lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: KULMFBVVFDTVNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor
Measurement: Ki = 6873 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccc2c(c1)OCO2
InChIKey: MYZBXDLMEOAPIJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 323.39, ALogP 1.72, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccn1
InChIKey: ABONQAUMSMWLEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccnc1
InChIKey: GFQHCUYWLHSGJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 muscarinic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccncc1
InChIKey: VTLZIWJSKWWYHL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCCc1ccccc1
InChIKey: GOYQRMVWIWPDFU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 293.41, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCCc1cccc(F)c1
InChIKey: HDZWTAJVYGVJEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.4, ALogP 2.52, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCCCc1ccccc1
InChIKey: DHQYUPWRESNGBC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 307.44, ALogP 2.77, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCCCc1cccc(F)c1
InChIKey: CUIQKJJPRAKRJM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 325.43, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccccc1CN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: WWXCWTRLUXMAHX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 7474 nM (pChEMBL 5.130000114440918)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1cccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: LIKZWSUAMNZHAE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: GYKFQDQFKGGVKD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)c(OC)c1
InChIKey: TVDFWGUKMIRJAD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): COc1cc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc(OC)c1
InChIKey: QUMVESOWCHBEEV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc2c(c1)OCO2
InChIKey: AVNYJOIRGGOFFW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 309.37, ALogP 1.68, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): COc1cc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc(OC)c1OC
InChIKey: NTRDOPDLDNCOHJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 4289 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.43, ALogP 1.97, HBA 5, HBD 1, PSA 51.16, QED 0.88
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CC1CCCCC1
InChIKey: RRBNCHNWWUXYEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 dopamine receptor
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.4, ALogP 2.33, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccn1
InChIKey: ZUHLFYHHSNMSRE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki = 5168 nM (pChEMBL 5.289999961853027)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccnc1
InChIKey: DCGVCGVBZDMLGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 muscarinic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccncc1
InChIKey: QFMGHZDEZHDVJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccc1
InChIKey: FPHVMMXTLGSYHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 279.38, ALogP 1.99, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha2A adrenergic receptor
Measurement: Ki = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCOC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: NFFRTGQITOODMG-JVUZCBKOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 595.56, ALogP -1.78, HBA 12, HBD 10, PSA 283.08, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCOC(=O)/C=C/c2ccc3c(c2)OCO3)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: ZPXZYOZWMADSGA-HZUFSXAFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 607.57, ALogP -1.47, HBA 12, HBD 8, PSA 261.08, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCOC(=O)c2cc(N)ccc2O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: MBRMVLSEQFNUFT-RSACRBQFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 568.54, ALogP -2.31, HBA 12, HBD 10, PSA 288.87, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCOC(=O)c2ccc3ccccc3c2O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: QNNZFROFTUUJFL-QAFZHGILSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 603.59, ALogP -0.74, HBA 11, HBD 9, PSA 262.85, QED 0.06
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCOC(=O)c2ccc(O)c(O)c2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: MZXXDQIQWUAUHW-FMAJMWNWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 569.52, ALogP -2.18, HBA 12, HBD 10, PSA 283.08, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCO)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: NMMAQWPDYCTUBB-IINAIABHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 433.42, ALogP -3.46, HBA 9, HBD 9, PSA 236.55, QED 0.09
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCNC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: UKWKFNUYICRUJT-JVUZCBKOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 594.58, ALogP -2.21, HBA 11, HBD 11, PSA 285.88, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCNC(=O)c2ccc3ccccc3c2O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: SCRQPWJGRHEZLN-QAFZHGILSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 602.6, ALogP -1.16, HBA 10, HBD 10, PSA 265.65, QED 0.08
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OCCCOC(=O)/C=C/c2ccc(O)c(O)c2)=C[C@@H]1NC(=N)N
InChIKey: HTWQHGKGGXUBSB-JVUZCBKOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 2853 nM (pChEMBL 5.539999961853027)
Descriptors: MW 552.54, ALogP -2.06, HBA 12, HBD 9, PSA 253.98, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OCCCOC(=O)/C=C/c2ccc3c(c2)OCO3)=C[C@@H]1NC(=N)N
InChIKey: DCRLLBPKLDFCEG-HZUFSXAFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 3986 nM (pChEMBL 5.400000095367432)
Descriptors: MW 564.55, ALogP -1.74, HBA 12, HBD 7, PSA 231.98, QED 0.05
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: APDHRPBYZBJBLT-UOTWZFQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.6, ALogP 6.27, HBA 2, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5[nH]nc(C(=O)O)c5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FVKXYIVMWMROQV-PKGVXUIXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.64, ALogP 5.84, HBA 3, HBD 3, PSA 103.28, QED 0.47
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nc(N)sc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JFWDJSDXZCZYLH-GSCIYCFQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 470.72, ALogP 6.54, HBA 5, HBD 1, PSA 65.21, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nc(N)sc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GTEFGDLIHFJSEH-FKEQPXBVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 456.7, ALogP 6.46, HBA 4, HBD 2, PSA 76.21, QED 0.51
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nnsc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KNGZLVHEIUIMFK-GBDGOIJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 = 36580 nM (pChEMBL 4.440000057220459)
Descriptors: MW 442.67, ALogP 6.27, HBA 4, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nccnc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OOFYSPZYUJOYQA-XPURWXCWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.64, ALogP 6.21, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nccnc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OMUUZLCJDQESQO-YAIXRDAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 450.67, ALogP 6.29, HBA 4, HBD 0, PSA 52.08, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nc(N)ncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MPKSWFPXCBKBGF-DOTGSZBPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 = 17090 nM (pChEMBL 4.769999980926514)
Descriptors: MW 451.66, ALogP 5.79, HBA 4, HBD 2, PSA 89.1, QED 0.57
Compound (SMILES): CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nc(N)ncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YJMAXBUIPHUSBS-CJSVCRSHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 479.71, ALogP 6.27, HBA 5, HBD 1, PSA 78.1, QED 0.4
Compound (SMILES): Cc1ncc2c(n1)C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: RZYKYTXZEFMVOT-BPJZVGOOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 450.67, ALogP 6.51, HBA 3, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5ncncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SNPIDQIQOOGOCC-OFDXNXHYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 436.64, ALogP 6.21, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5oncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OLQVAPRYGCGUJW-XNWUTOGOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 425.61, ALogP 6.4, HBA 3, HBD 1, PSA 63.33, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKKANVCCOGLUFB-DAMQFFQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 500.73, ALogP 7.6, HBA 3, HBD 1, PSA 55.12, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CJCDUPODHNHJOJ-XNWUTOGOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.63, ALogP 6.14, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDTCBOQKPTZNOG-GTRSIKQMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 452.68, ALogP 6.62, HBA 3, HBD 1, PSA 54.98, QED 0.4
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPBPYGUCLBGWLZ-IBIBGPFUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.63, ALogP 6.36, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: XJVVCHIFCFZYKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.41, ALogP 2.83, HBA 8, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): CCN(C)c1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: PZECAZVVKYJHFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 2.86, HBA 8, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): CCCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: DDCGVRBUYFJQAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.43, ALogP 3.22, HBA 8, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NCC(F)(F)F)c43)c2=O)cc1
InChIKey: CICHKGWZCBYLIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 407.38, ALogP 3.37, HBA 8, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NCCO)c43)c2=O)cc1
InChIKey: VLUOXSFFTXJISQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 369.41, ALogP 1.8, HBA 9, HBD 2, PSA 102.16, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NCCCO)c43)c2=O)cc1
InChIKey: YIAIDPCUWJMCJF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.43, ALogP 2.19, HBA 9, HBD 2, PSA 102.16, QED 0.49
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NCCCCO)c43)c2=O)cc1
InChIKey: NMNSVVNVEQFHNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.46, ALogP 2.58, HBA 9, HBD 2, PSA 102.16, QED 0.46
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NC5CC5)c43)c2=O)cc1
InChIKey: DBUMITZHDMTTNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 365.42, ALogP 2.97, HBA 8, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NCC5CC5)c43)c2=O)cc1
InChIKey: BKXACALZUUCPDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 379.45, ALogP 3.22, HBA 8, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(N(C)C5CC5)c43)c2=O)cc1
InChIKey: LYMJGMPDRHNJCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.45, ALogP 3, HBA 8, HBD 0, PSA 73.14, QED 0.54
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NC5CCC5)c43)c2=O)cc1
InChIKey: YEKMVJRCDWFQHG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.45, ALogP 3.36, HBA 8, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(Nc5ccccc5)c43)c2=O)cc1
InChIKey: HCBOOFLTPUBQCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 401.45, ALogP 4.14, HBA 8, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)cc1
InChIKey: FIYKKDYTSVKXEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.41, ALogP 2.47, HBA 8, HBD 0, PSA 73.14, QED 0.56
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)cc1
InChIKey: QSUYWLBCUKQRND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.41, ALogP 2.76, HBA 7, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): CN(C)c1ncnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: HZHLBDSGWGQZAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 357.83, ALogP 3.11, HBA 7, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): CN(C)c1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: AXYUBVZQTKVPPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.28, ALogP 3.22, HBA 7, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): CN(C)c1ncnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: STUBYIKVLVKLBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.37, ALogP 2.6, HBA 7, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): CN(C)c1ncnc2sc3c(=O)n(-c4ccc(OC(F)(F)F)cc4)cnc3c12
InChIKey: KTCJCDGOZKEUPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.38, ALogP 3.36, HBA 8, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): CN(C)c1ncnc2sc3c(=O)n(-c4ccc(C(F)(F)F)cc4)cnc3c12
InChIKey: JQLWBDOGIMFIJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP 3.48, HBA 7, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): CSc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)cc1
InChIKey: XJCYHMKHRQTZFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.48, ALogP 3.18, HBA 8, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): CN(C)c1ncnc2sc3c(=O)n(C4CCCCC4)cnc3c12
InChIKey: DUHWKHAOHAPCIH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.43, ALogP 2.97, HBA 7, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CN(C)c1ncnc2sc3c(=O)n(-c4cccnc4)cnc3c12
InChIKey: TVAGYXZVJAXQPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 324.37, ALogP 1.85, HBA 8, HBD 0, PSA 76.8, QED 0.56
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)cn1
InChIKey: TZRKMUVCDFRYEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.4, ALogP 1.86, HBA 9, HBD 0, PSA 86.03, QED 0.55
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCc2nnn[nH]2)cc1
InChIKey: QZFJNOUHWJCUDP-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 381.82, ALogP 3.36, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: QDQHDIGFEWFDGQ-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.83, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: LVFMFLDRHODBJZ-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 370.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: DIVGJQZFKFSARP-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.79, ALogP 4.52, HBA 3, HBD 1, PSA 62.12, QED 0.64
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCN2CCOCC2)cc1
InChIKey: GYYJOGKYMRDFFT-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.86, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: MPIHOJMBMIMKAJ-KMKOMSMNSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.5, ALogP 5.06, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCN(C)C
InChIKey: JUWUNGUBIMHNLC-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1OC
InChIKey: DKKFMMDRKYXYPN-PDGQHHTCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 400.91, ALogP 4.56, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCC#N
InChIKey: AJOHHHCFWCOZDV-YBEGLDIGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 expressed in insect cells using Ulight-CAGAGAIETDKEYYTVKD as substrate after 90 mins by LANCE method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.82, ALogP 4.52, HBA 4, HBD 1, PSA 71.35, QED 0.6
Compound (SMILES): COc1cc(OCCN(C)C)ccc1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: ROROMKAELHOCFQ-YVLHZVERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): N#Cc1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: FQDIGXOCAYDXKU-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: KQROASLDDHODIU-MTJSOVHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 419.86, ALogP 5.2, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): N#Cc1cccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)c1
InChIKey: RQKNXSZWUIQSEC-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc(Oc3ccc(/C=C4\C(=O)Nc5ccc(Cl)cc54)cc3)cc2)cn1
InChIKey: QWDBKQQUJUFCHM-FMCGGJTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.89, ALogP 6.12, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: GMYSOINRJLKZRC-RTKJFNHXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.44, ALogP 5.66, HBA 4, HBD 1, PSA 57.06, QED 0.48
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1S(C)(=O)=O
InChIKey: JTPZWWYBRZKSDB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.82, ALogP 3.24, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIKey: LUWKNOZCOHZTLD-APSNUPSMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.82, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccc(Cl)cc43)ccc21
InChIKey: VFNSOYZWZXNWDN-WQRHYEAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.83, ALogP 5.48, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccccc43)ccc21
InChIKey: JMMZHWFEOFADJP-AQTBWJFISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 324.38, ALogP 4.82, HBA 2, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCCl)cc1
InChIKey: PFBSBFFUFZPNAB-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.23, ALogP 4.84, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(O)cc1
InChIKey: UKVCHQYKDKIMCB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 271.7, ALogP 3.54, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: VFGCMJDXLFMWON-ZSOIEALJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 285.73, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: HPTWABVHEZXCFE-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 327.81, ALogP 5.01, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1C[C@@H]2CC[C@H]1C2
InChIKey: IQHKHGHDPGFXAV-SUNKGSAMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: IQHKHGHDPGFXAV-MISXGVKJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins in presence of human whole blood
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: SORLDFQQPMQIOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 336.44, ALogP 3.42, HBA 5, HBD 1, PSA 73.53, QED 0.77
Compound (SMILES): N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: QHERSCPVQFHKJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.43, ALogP 3.34, HBA 5, HBD 1, PSA 73.53, QED 0.79
Compound (SMILES): CC(C)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: LGFNTUIVXVUUOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 336.44, ALogP 3.59, HBA 5, HBD 1, PSA 73.53, QED 0.79
Compound (SMILES): CNc1nc(N)nc2nc(-c3c(SC)cccc3C(F)(F)F)ccc12
InChIKey: HVQTXUUOMXQYKD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 365.38, ALogP 4.06, HBA 6, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): CNc1nc(N)nc2nc(-c3c(Oc4ccccc4)cccc3C(F)(F)F)ccc12
InChIKey: FIHIRVWMFGMODY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.39, ALogP 5.13, HBA 6, HBD 2, PSA 85.95, QED 0.48
Compound (SMILES): CNc1nc(N)nc2nc(-c3c(N4CCOCC4)cccc3C(F)(F)F)ccc12
InChIKey: DSVRNHSESODOMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.4, ALogP 3.17, HBA 7, HBD 2, PSA 89.19, QED 0.69
Compound (SMILES): CNc1nc(N)nc2nc(-c3c(N4CCCCC4)cccc3C(F)(F)F)ccc12
InChIKey: XDDKPOIWXMOOQL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 402.42, ALogP 4.32, HBA 6, HBD 2, PSA 79.96, QED 0.68
Compound (SMILES): CNc1nc(N)nc2nc(-c3c(N4CCCC4)cccc3C(F)(F)F)ccc12
InChIKey: GYMGYPMMTCQNKY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 388.4, ALogP 3.93, HBA 6, HBD 2, PSA 79.96, QED 0.71
Compound (SMILES): CNc1nc(N)nc2nc(-c3c(Cl)cccc3N3CCCC3)ccc12
InChIKey: CGJRWADOGDHXSA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 354.85, ALogP 3.57, HBA 6, HBD 2, PSA 79.96, QED 0.75
Compound (SMILES): CNc1nc(N)nc2nc(-c3c(F)cccc3N3CCCC3)ccc12
InChIKey: RZDNVPMHZADESW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 338.39, ALogP 3.06, HBA 6, HBD 2, PSA 79.96, QED 0.76
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccccc3C(F)(F)F)c(C)cc12
InChIKey: KJWNQIIRAFSNII-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.32, ALogP 3.64, HBA 5, HBD 2, PSA 76.72, QED 0.75