lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccc(CCc2nc3cnc4[nH]ccc4c3n2C2CCN(CCC#N)CC2)n1
InChIKey: FZAQNNWDACGYDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.51, ALogP 2.98, HBA 7, HBD 1, PSA 91.35, QED 0.54
Compound (SMILES): CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: UTZZUPODPHWAMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.44, ALogP 2.1, HBA 6, HBD 2, PSA 102.63, QED 0.72
Compound (SMILES): CCOC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: KBCYHNNFEYIPGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 395.47, ALogP 2.71, HBA 7, HBD 2, PSA 111.86, QED 0.66
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: YIOKZYGRSNWOOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 401.5, ALogP 1.51, HBA 7, HBD 2, PSA 119.7, QED 0.65
Compound (SMILES): CC(C)CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: MWDRVQPRAPNFKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 443.58, ALogP 2.54, HBA 7, HBD 2, PSA 119.7, QED 0.55
Compound (SMILES): CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: HSLAVUBHRFFYBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 379.47, ALogP 2.14, HBA 6, HBD 2, PSA 102.63, QED 0.68
Compound (SMILES): CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: KVZYKVBUDWHPDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 415.52, ALogP 1.55, HBA 7, HBD 2, PSA 119.7, QED 0.6
Compound (SMILES): CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIKey: RACXBGIDSNEZCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.4, ALogP 2.75, HBA 5, HBD 2, PSA 78.84, QED 0.71
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIKey: QCDYMUNPZWBSLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.46, ALogP 2.16, HBA 6, HBD 2, PSA 95.91, QED 0.65
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCOC1
InChIKey: CTBHEABMOKRVJO-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.42, ALogP 1.31, HBA 6, HBD 2, PSA 101.9, QED 0.74
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: NXWISJUEZUPPDJ-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 363.44, ALogP 1.44, HBA 6, HBD 3, PSA 112.9, QED 0.65
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCSC1
InChIKey: QPGQYBKAZOTPAZ-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 365.48, ALogP 2.03, HBA 6, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1O2
InChIKey: WHBVZVAHUZFHHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 361.43, ALogP 1.45, HBA 6, HBD 2, PSA 101.9, QED 0.73
Compound (SMILES): CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: NYSSZLMKUOFTKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 311.39, ALogP 3.05, HBA 4, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UHTWPLFZGVNSMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 325.42, ALogP 3.1, HBA 4, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: JRBHYYCQSBKRFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 347.44, ALogP 2.47, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: SAXAFXCYPKPULO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 361.47, ALogP 2.51, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCC1
InChIKey: ZLAPMSAIBZDOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 333.42, ALogP 2.08, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCCCC1
InChIKey: FYDAZRQUPOCZGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 361.47, ALogP 2.86, HBA 5, HBD 2, PSA 92.67, QED 0.7
Compound (SMILES): CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
InChIKey: LPYMOKHINZPBSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.4, ALogP 2.91, HBA 4, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
InChIKey: IQHKHGHDPGFXAV-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
InChIKey: UTCQOVZSZNFTKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.48, ALogP 2.37, HBA 5, HBD 2, PSA 92.67, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by AlphaScreen analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)S/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: GSRANTSKGOCBPU-FDYZEBBJSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 10 mM dithiothreitol
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 852.26, ALogP 7.92, HBA 8, HBD 4, PSA 123.38, QED 0.14
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)S2)S/C1=C\c1ccc(O)c(O)c1
InChIKey: HBFQLTIVUJDKJR-VMTNTFKOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 568.68, ALogP 4.28, HBA 10, HBD 6, PSA 163.84, QED 0.14
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccccc3)S2)S/C1=C\c1ccccc1
InChIKey: FDRZMDZQBBOENY-RSFSRFMPSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 504.68, ALogP 5.46, HBA 6, HBD 2, PSA 82.92, QED 0.33
Compound (SMILES): O=C(O)/C=C/c1ccc(/C=C2\SC(NCCCCCCCNC3=NC(=O)/C(=C/c4ccc(/C=C/C(=O)O)cc4)S3)=NC2=O)cc1
InChIKey: BPFIORFAGJADTO-VVNFYLOJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 644.78, ALogP 5.65, HBA 8, HBD 4, PSA 157.52, QED 0.15
Compound (SMILES): O=C1N=C(NCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: BAVBBBABKGHLMN-AXPXABNXSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 494.6, ALogP 3.7, HBA 8, HBD 4, PSA 123.38, QED 0.34
Compound (SMILES): O=C1N=C(NCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: RSMVKKCGZXGCFZ-SIBCGJTDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 508.63, ALogP 4.09, HBA 8, HBD 4, PSA 123.38, QED 0.31
Compound (SMILES): O=C1N=C(NCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: IBXGSMIXNWXIJX-BMJUYKDLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 522.65, ALogP 4.48, HBA 8, HBD 4, PSA 123.38, QED 0.28
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: QKEFTSSZGOAIHL-IDUDEYGOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 10 mM dithiothreitol
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 536.68, ALogP 4.87, HBA 8, HBD 4, PSA 123.38, QED 0.25
Compound (SMILES): O=C1N=C(NCCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: KDENWSRKQVEOJH-BOYKQRMESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 550.71, ALogP 5.26, HBA 8, HBD 4, PSA 123.38, QED 0.22
Compound (SMILES): O=C1N=C(NCCCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: SHKHVQCWHGJJQW-GJEUYDLNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using fluorescein 3,6 diphosphate as substrate measured for 1 hr in presence of 1 mM dithiothreitol
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 564.73, ALogP 5.65, HBA 8, HBD 4, PSA 123.38, QED 0.19
Compound (SMILES): CNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: MHQLCRRZRKKSLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 400.81, ALogP 1.95, HBA 5, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: AOCYVMBAYNHOAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 442.9, ALogP 3.08, HBA 5, HBD 2, PSA 98.15, QED 0.67
Compound (SMILES): O=C1c2c(O)c(O)cc(S(=O)(=O)NCCCBr)c2CN1Cc1ccc(F)c(Cl)c1
InChIKey: IUYSFUCODCWKSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 507.77, ALogP 3.11, HBA 5, HBD 3, PSA 106.94, QED 0.3
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: SKWVDAVXFOGTRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.94, ALogP 2.28, HBA 6, HBD 3, PSA 110.18, QED 0.4
Compound (SMILES): O=C1c2c(O)c(O)cc(S(=O)(=O)NCCN3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1
InChIKey: XHDGSNNJCMQRAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 499.95, ALogP 1.66, HBA 7, HBD 3, PSA 119.41, QED 0.5
Compound (SMILES): O=C1c2c(O)c(O)cc(S(=O)(=O)NCCN3CCNCC3)c2CN1Cc1ccc(F)c(Cl)c1
InChIKey: GVIAPCBPCRRVFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 498.96, ALogP 1.23, HBA 7, HBD 4, PSA 122.21, QED 0.42
Compound (SMILES): O=C1c2c(O)c(O)cc(S(=O)(=O)NCc3ccccn3)c2CN1Cc1ccc(F)c(Cl)c1
InChIKey: WILNQKRIGGLCDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 477.9, ALogP 2.92, HBA 6, HBD 3, PSA 119.83, QED 0.47
Compound (SMILES): CN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1
InChIKey: KPNAJJBSGLAJJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 469.92, ALogP 1.98, HBA 6, HBD 2, PSA 101.39, QED 0.66
Compound (SMILES): NCCN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1
InChIKey: AZJWHUQNLDVIEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 498.96, ALogP 1.31, HBA 7, HBD 3, PSA 127.41, QED 0.51
Compound (SMILES): O=C1c2c(O)c(O)cc(S(=O)(=O)N3CCOCC3)c2CN1Cc1ccc(F)c(Cl)c1
InChIKey: GCFSEFLAJAHPFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 456.88, ALogP 2.07, HBA 6, HBD 2, PSA 107.38, QED 0.68
Compound (SMILES): O=C(O)CNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: GQOOVRXTBCBZFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 444.82, ALogP 1.41, HBA 6, HBD 4, PSA 144.24, QED 0.49
Compound (SMILES): CN(CC(=O)O)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: VVGAXOIZSFIIOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.85, ALogP 1.75, HBA 6, HBD 3, PSA 135.45, QED 0.56
Compound (SMILES): Cc1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: OBQLMVKKIGHQHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.87, ALogP 2.61, HBA 5, HBD 2, PSA 98.15, QED 0.73
Compound (SMILES): COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1
InChIKey: QOSFZTVPVNEQRB-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.9, ALogP 3.59, HBA 8, HBD 1, PSA 104.05, QED 0.44
Compound (SMILES): COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1C(F)(F)F)C(=O)Nc1ccc(C)cn1
InChIKey: AMHDUOXZVAFCJB-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 486.45, ALogP 3.96, HBA 8, HBD 1, PSA 104.05, QED 0.4
Compound (SMILES): COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1OC)C(=O)Nc1ccc(C)cn1
InChIKey: GFGJRYIVRRQONC-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 448.48, ALogP 2.95, HBA 9, HBD 1, PSA 113.28, QED 0.42
Compound (SMILES): OC[C@H](NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: SEVCWNIQSBMQIX-ITGHMWBKSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 24550 nM (pChEMBL 4.610000133514404)
Descriptors: MW 282.34, ALogP -1.64, HBA 6, HBD 6, PSA 104.98, QED 0.37
Compound (SMILES): COC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: LBDZNBLTXQQPGI-ZOBORPQBSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 12140 nM (pChEMBL 4.920000076293945)
Descriptors: MW 266.34, ALogP -0.34, HBA 5, HBD 4, PSA 73.75, QED 0.57
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCc1ccccc1)c1ccccc1
InChIKey: KZSSARKFPULSJW-FUMNGEBKSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 342.44, ALogP 1.23, HBA 5, HBD 4, PSA 73.75, QED 0.58
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCc1cccc(F)c1)c1ccccc1
InChIKey: DJYLNBQRSVBZCR-FUMNGEBKSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 360.43, ALogP 1.37, HBA 5, HBD 4, PSA 73.75, QED 0.57
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1ccccc1F)c1ccccc1
InChIKey: FYORRKSEMNGZQH-DOADOZAASA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 376.43, ALogP 1.2, HBA 6, HBD 4, PSA 82.98, QED 0.39
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1ccc(F)cc1)c1ccccc1
InChIKey: YGVFJBBOHDKSJL-FUMNGEBKSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 376.43, ALogP 1.2, HBA 6, HBD 4, PSA 82.98, QED 0.39
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1cccc(Br)c1)c1ccccc1
InChIKey: RBDJUNYNWRPNQW-FUMNGEBKSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.33, ALogP 1.83, HBA 6, HBD 4, PSA 82.98, QED 0.35
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1ccc(Br)cc1)c1ccccc1
InChIKey: HJBZUCRPUJRIAS-FUMNGEBKSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.33, ALogP 1.83, HBA 6, HBD 4, PSA 82.98, QED 0.35
Compound (SMILES): O=C(NC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccccc1Br
InChIKey: FSSLVXRVIVHSCK-ZSYWTGECSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.33, ALogP 1.2, HBA 5, HBD 5, PSA 93.62, QED 0.45
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNCC1CCN(Cc2ccccc2)CC1
InChIKey: DRPOVXNOVAPPSV-FGTMMUONSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 13080 nM (pChEMBL 4.880000114440918)
Descriptors: MW 319.45, ALogP 0.18, HBA 5, HBD 4, PSA 67.76, QED 0.6
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21
InChIKey: LJUIOTQUQGYOFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 406.32, ALogP 6.51, HBA 2, HBD 0, PSA 22, QED 0.35
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21
InChIKey: GRWSWDKSCZKGSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 420.35, ALogP 6.98, HBA 2, HBD 0, PSA 22, QED 0.24
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21
InChIKey: RFJVQUYCUPFOIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.38, ALogP 7.29, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): CCCn1cc(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
InChIKey: KUTCASZTMNUHMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.3, ALogP 6.04, HBA 2, HBD 0, PSA 22, QED 0.28
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
InChIKey: ASORYXQOVKWBMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.32, ALogP 6.35, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
InChIKey: USKZVVYKFRBNFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 467.35, ALogP 6.82, HBA 2, HBD 0, PSA 22, QED 0.17
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
InChIKey: WRBAYSPOHKRSDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.38, ALogP 7.13, HBA 2, HBD 0, PSA 22, QED 0.16
Compound (SMILES): CCCn1cc(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21
InChIKey: RGGYZVGAMKFQSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.85, ALogP 6.09, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21
InChIKey: PEEPARIUIZRQHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.87, ALogP 6.4, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21
InChIKey: LZLCJWHUCAXUOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.9, ALogP 6.87, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21
InChIKey: OJTBFENWQVPTFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.93, ALogP 7.18, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): CCCn1cc(C(=O)c2cccc3cccc(Br)c23)c2ccccc21
InChIKey: NNIWGZLDWMKECV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.3, ALogP 6.2, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3cccc(Br)c23)c2ccccc21
InChIKey: UPEVXJDMQLVSFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.32, ALogP 6.51, HBA 2, HBD 0, PSA 22, QED 0.35
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3cccc(Br)c23)c2ccccc21
InChIKey: QXZYVJRMQVOOEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.35, ALogP 6.98, HBA 2, HBD 0, PSA 22, QED 0.24
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3cccc(Br)c23)c2ccccc21
InChIKey: JPGHESNKHAZUNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.38, ALogP 7.29, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): CCCn1cc(C(=O)c2cccc3cccc(I)c23)c2ccccc21
InChIKey: UMJSYQSBASNWIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 439.3, ALogP 6.04, HBA 2, HBD 0, PSA 22, QED 0.28
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3cccc(I)c23)c2ccccc21
InChIKey: CUYUOSQGVMZAHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 453.32, ALogP 6.35, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3cccc(I)c23)c2ccccc21
InChIKey: ODSZGEXNKNBQIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.35, ALogP 6.82, HBA 2, HBD 0, PSA 22, QED 0.17
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3cccc(I)c23)c2ccccc21
InChIKey: HSWJMGYBXXWXGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.38, ALogP 7.13, HBA 2, HBD 0, PSA 22, QED 0.16
Compound (SMILES): CCCn1cc(C(=O)c2ccc(F)c3ccccc23)c2ccccc21
InChIKey: LBFQANDXZUXJCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.39, ALogP 5.57, HBA 2, HBD 0, PSA 22, QED 0.45
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(F)c3ccccc23)c2ccccc21
InChIKey: KJCSYBCHDUDDQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.42, ALogP 5.88, HBA 2, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(F)c3ccccc23)c2ccccc21
InChIKey: HDWMKVHXWFNFQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 359.44, ALogP 6.35, HBA 2, HBD 0, PSA 22, QED 0.29
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(F)c3ccccc23)c2ccccc21
InChIKey: IBCGCPIEVOHYAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.47, ALogP 6.66, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): CCCn1cc(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21
InChIKey: KGXJBLWHKBDEOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 347.85, ALogP 6.09, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21
InChIKey: ZCBYQTFHEPGBRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 361.87, ALogP 6.4, HBA 2, HBD 0, PSA 22, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21
InChIKey: IUWBHGFOHXVVKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 375.9, ALogP 6.87, HBA 2, HBD 0, PSA 22, QED 0.27
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21
InChIKey: UOKFJJUVHMPGSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.93, ALogP 7.18, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): CCCn1cc(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21
InChIKey: WVIZNXOUOCIGAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells after 1 hr by liquid scintillation spectrophotometry
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 392.3, ALogP 6.2, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Cl)c1
InChIKey: UQYBANUOFYJXRZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Agonist activity at rat TAAR1 receptor expressed in HEK293 cells after 30 mins
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)c1ccc4ccccc4c1O3)CCCC2
InChIKey: JLCLWWKDILNTDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 378.48, ALogP 5.98, HBA 3, HBD 1, PSA 48.14, QED 0.39
Compound (SMILES): Cc1ccc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: NOYFWGHMIIUBCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.5, ALogP 6.29, HBA 3, HBD 1, PSA 48.14, QED 0.36
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(O)cc1)c1ccc4ccccc4c1O3)CCCC2
InChIKey: WXNVVRPBWAFRSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 394.47, ALogP 5.69, HBA 4, HBD 2, PSA 68.37, QED 0.38
Compound (SMILES): COc1ccccc1C1c2ccc3ccccc3c2Oc2nc3c(c(N)c21)CCCC3
InChIKey: GRXDSRZJHKMWBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 408.5, ALogP 5.99, HBA 4, HBD 1, PSA 57.37, QED 0.39
Compound (SMILES): COc1cc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)ccc1O
InChIKey: OJLHQYMZDBCDMI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 5.7, HBA 5, HBD 2, PSA 77.6, QED 0.38
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)c(OC)c1
InChIKey: WVOGNNUVYUMTIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.53, ALogP 6, HBA 5, HBD 1, PSA 66.6, QED 0.37
Compound (SMILES): COc1cc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC
InChIKey: PTNYBRUJEDAMDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 468.55, ALogP 6.01, HBA 6, HBD 1, PSA 75.83, QED 0.35
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc([N+](=O)[O-])cc1)c1ccc4ccccc4c1O3)CCCC2
InChIKey: SDDWKMVNUHSMAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 423.47, ALogP 5.89, HBA 5, HBD 1, PSA 91.28, QED 0.28
Compound (SMILES): Nc1c2c(nc3c1C(c1c(Cl)cccc1Cl)c1ccc4ccccc4c1O3)CCCC2
InChIKey: UCYMJDLWIMOPFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.37, ALogP 7.29, HBA 3, HBD 1, PSA 48.14, QED 0.29
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Cl)c(Cl)c1)c1ccc4ccccc4c1O3)CCCC2
InChIKey: IFYBUPQCUTZITP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 447.37, ALogP 7.29, HBA 3, HBD 1, PSA 48.14, QED 0.29
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: FMNSKWKSXFWJNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.89, ALogP 2, HBA 10, HBD 3, PSA 157.9, QED 0.49
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: BHEMPSVJQFJQIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.93, ALogP 1.84, HBA 10, HBD 3, PSA 161.14, QED 0.44
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: JQXMRKGWLJIJAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.96, ALogP 1.61, HBA 11, HBD 3, PSA 170.37, QED 0.4
Compound (SMILES): COCCOc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: LPQNHUUMWHCKNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 480.94, ALogP 2.01, HBA 11, HBD 3, PSA 167.13, QED 0.3