lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ncc(C#N)c(Nc3c(N[C@H](C)C(C)(C)C)c(=O)c3=O)n2)cc(OC)c1OC
InChIKey: JFKYVVBOEQNVTQ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 480.53, ALogP 3.3, HBA 11, HBD 3, PSA 147.49, QED 0.39
Compound (SMILES): CC(C)(C)Nc1c(Nc2nc(Nc3ccc4c(c3)Cc3ccccc3-4)ncc2F)c(=O)c1=O
InChIKey: VLAKQXHUHYLOOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki > 8800 nM (pChEMBL 5.056000232696533)
Descriptors: MW 443.48, ALogP 4.48, HBA 7, HBD 3, PSA 96.01, QED 0.34
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4csnn4)cc3)n2)c(=O)c1=O
InChIKey: CAJJNCAGEREFPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 421.49, ALogP 3.29, HBA 10, HBD 3, PSA 121.79, QED 0.4
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)[nH]c3ccccc34)n2)c(=O)c1=O
InChIKey: FVABLEGORONDAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.48, ALogP 4.4, HBA 7, HBD 4, PSA 111.8, QED 0.31
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c(=O)c1=O
InChIKey: FWSYSJUGLNYDIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.49, ALogP 2.61, HBA 9, HBD 3, PSA 108.48, QED 0.52
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4ncsc4c3)n2)c(=O)c1=O
InChIKey: VDGBGQVBOFMCSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.46, ALogP 3.38, HBA 9, HBD 3, PSA 108.9, QED 0.44
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)CCO4)n2)c(=O)c1=O
InChIKey: YXKNRJOHAQUYHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.42, ALogP 2.71, HBA 8, HBD 3, PSA 105.24, QED 0.58
Compound (SMILES): CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4[nH]ncc4c3)n2)c(=O)c1=O
InChIKey: GEWGELYHGXTZQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 in human MIAPaCa2 cells after 48 hrs by MTT assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 377.41, ALogP 2.65, HBA 8, HBD 4, PSA 124.69, QED 0.39
Compound (SMILES): C[C@@H](Nc1c(Nc2ccccc2)c(=O)c1=O)C(C)(C)C
InChIKey: PBZCGYPOKVOUJC-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 272.35, ALogP 2.87, HBA 4, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): C[C@@H](Nc1c(Nc2cccnc2)c(=O)c1=O)C(C)(C)C
InChIKey: PZOAMGLKNVWVPY-SECBINFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEKKK-amide as substrate after 30 mins by scintillation counting analysis in presence of gamma-[33P]ATP
Measurement: Ki > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 273.34, ALogP 2.27, HBA 5, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): Nc1nc(O)cc(-c2ccc(O)cc2)n1
InChIKey: HIFUKDKBFTVKPP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.2, ALogP 1.14, HBA 5, HBD 3, PSA 92.26, QED 0.65
Compound (SMILES): CC(C)Cc1ccc(-c2cc(O)nc(N)n2)cc1
InChIKey: VOBBPLNUDGMOMJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 243.31, ALogP 2.63, HBA 4, HBD 2, PSA 72.03, QED 0.87
Compound (SMILES): CCCCSc1ccc(-c2cc(O)nc(N)n2)cc1
InChIKey: DIBUTLCNNMCNBD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 275.38, ALogP 3.32, HBA 5, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): CC(C)Sc1ccc(-c2cc(O)nc(N)n2)cc1
InChIKey: LRGIVOPTQMVBIK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 261.35, ALogP 2.93, HBA 5, HBD 2, PSA 72.03, QED 0.83
Compound (SMILES): CCCCOc1ccc(-c2cc(O)nc(N)n2)cc1
InChIKey: DYVWCASBNLWNLI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.31, ALogP 2.61, HBA 5, HBD 2, PSA 81.26, QED 0.81
Compound (SMILES): CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1
InChIKey: HTPZMQWCUTVMOK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.31, ALogP 2.47, HBA 5, HBD 2, PSA 81.26, QED 0.88
Compound (SMILES): Nc1nc(O)cc(-c2ccc(OCCCO)cc2)n1
InChIKey: DJYPTPNBOPXPSP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 261.28, ALogP 1.19, HBA 6, HBD 3, PSA 101.49, QED 0.7
Compound (SMILES): Nc1nc(O)cc(-c2ccc(N3CCOCC3)cc2)n1
InChIKey: SILGRADXTMHNGV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 16520 nM (pChEMBL 4.78000020980835)
Descriptors: MW 272.31, ALogP 1.27, HBA 6, HBD 2, PSA 84.5, QED 0.86
Compound (SMILES): Nc1nc(O)cc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: OZMKLCWIDDOBPE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 263.3, ALogP 3.1, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): Nc1nc(O)cc(-c2ccc(Cc3ccccc3)cc2)n1
InChIKey: CNUBSOUNCANXPK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 277.33, ALogP 3.02, HBA 4, HBD 2, PSA 72.03, QED 0.77
Compound (SMILES): Nc1nc(O)cc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: PNLVWRDZAMFMQH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 279.3, ALogP 3.22, HBA 5, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1OC(F)(F)F
InChIKey: WCUHDDBDCXTCPV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.3, ALogP 3.36, HBA 6, HBD 2, PSA 90.49, QED 0.86
Compound (SMILES): CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1N
InChIKey: FSDOXHPYJXKKNN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 274.32, ALogP 2.05, HBA 6, HBD 3, PSA 107.28, QED 0.74
Compound (SMILES): CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1C(N)=O
InChIKey: BZRPEKSFMGHEKP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 302.33, ALogP 1.57, HBA 6, HBD 3, PSA 124.35, QED 0.77
Compound (SMILES): COc1cc(-c2cc(O)nc(N)n2)ccc1OCC(C)C
InChIKey: PQUTWVLTWDAHDC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 289.33, ALogP 2.47, HBA 6, HBD 2, PSA 90.49, QED 0.88
Compound (SMILES): CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1[N+](=O)[O-]
InChIKey: YNTTUUBVLJGUKI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 304.31, ALogP 2.37, HBA 7, HBD 2, PSA 124.4, QED 0.64
Compound (SMILES): CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1C#N
InChIKey: WVQWUBPIFLOXTK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 284.32, ALogP 2.34, HBA 6, HBD 2, PSA 105.05, QED 0.89
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccccc3OC)ccc12
InChIKey: KQVMRFDIJJRVEM-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 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.32, ALogP 2.32, HBA 6, HBD 2, PSA 85.95, QED 0.77
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccccc3[N+](=O)[O-])ccc12
InChIKey: UBNOXPNOIVLPAB-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 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 296.29, ALogP 2.22, HBA 7, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccccc3C(=O)O)ccc12
InChIKey: OODOFCAXMWPRPA-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 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 295.3, ALogP 2.01, HBA 6, HBD 3, PSA 114.02, QED 0.68
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccccc3Br)ccc12
InChIKey: HQNAGALBLNMJCS-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 330.19, ALogP 3.08, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccccc3Cl)ccc12
InChIKey: VKLRFDPXADEWFL-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 285.74, ALogP 2.97, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): CNc1nc(N)nc2nc(-c3cccc(Cl)c3Cl)ccc12
InChIKey: SCGGVBDHUNVGKR-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 320.18, ALogP 3.62, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccc(Cl)cc3Cl)ccc12
InChIKey: PLAWBWBSRWJGBO-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.18, ALogP 3.62, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): CNc1nc(N)nc2nc(-c3cc(Cl)ccc3Cl)ccc12
InChIKey: OALOLFDPDJGKMQ-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 320.18, ALogP 3.62, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): CNc1nc(N)nc2nc(-c3c(Cl)cccc3Cl)ccc12
InChIKey: OLQNMCOMSYPWCT-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.18, ALogP 3.62, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): CNc1nc(N)nc2nc(-c3c(F)cccc3C(F)(F)F)ccc12
InChIKey: QFTYBQNNOFAYAF-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 337.28, ALogP 3.47, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): CNc1nc(N)nc2nc(-c3c(OC)cccc3C(F)(F)F)ccc12
InChIKey: LLLUTUAJHQNMHL-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 349.32, ALogP 3.34, HBA 6, HBD 2, PSA 85.95, QED 0.75
Compound (SMILES): CCCCc1sc(-c2ccc(OCCN3CCCCC3)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: WUCLJDCOPCRNES-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 547.16, ALogP 9.13, HBA 5, HBD 0, PSA 34.59, QED 0.19
Compound (SMILES): CCCCc1sc(-c2ccc(OCCN3CCN(C)CC3)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: DCZWLAKNYOFZPT-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 562.18, ALogP 7.89, HBA 6, HBD 0, PSA 37.83, QED 0.19
Compound (SMILES): CCCCc1sc(-c2ccc(OCCN(C)C)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: DINSVYZSKVTTPZ-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 507.1, ALogP 8.21, HBA 5, HBD 0, PSA 34.59, QED 0.21
Compound (SMILES): CCCCc1sc(-c2ccc(OCCN(CC)CC)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: NZLRVXZNZQOKRA-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.15, ALogP 8.99, HBA 5, HBD 0, PSA 34.59, QED 0.17
Compound (SMILES): CCCCc1sc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc1-c1ccc(OCCCN(CC)CC)cc1
InChIKey: VMILHJQMBJQPCO-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 549.18, ALogP 9.38, HBA 5, HBD 0, PSA 34.59, QED 0.15
Compound (SMILES): CCCCc1sc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc1-c1ccc(OCC2CCCN(CC)C2)cc1
InChIKey: FDQHNDVVDQCJSB-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 561.19, ALogP 9.38, HBA 5, HBD 0, PSA 34.59, QED 0.18
Compound (SMILES): CCCCc1sc(-c2ccc(OCCCN(CC)CC)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: IMOJUMRYJXVBHX-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 549.18, ALogP 9.38, HBA 5, HBD 0, PSA 34.59, QED 0.15
Compound (SMILES): CCCCc1sc(-c2ccc(OCC3CCCN(CC)C3)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: WROFIVGZFHZPEZ-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 561.19, ALogP 9.38, HBA 5, HBD 0, PSA 34.59, QED 0.18
Compound (SMILES): CCCCc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)sc1-c1ccc(OCCCN(CC)CC)cc1
InChIKey: JDHVIQVHEOLHHB-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.18, ALogP 9.38, HBA 5, HBD 0, PSA 34.59, QED 0.15
Compound (SMILES): CCCCc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)sc1-c1ccc(OCC2CCCN(CC)C2)cc1
InChIKey: NNBNYIRKIWKPQO-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 561.19, ALogP 9.38, HBA 5, HBD 0, PSA 34.59, QED 0.18
Compound (SMILES): CCCCc1sc(NC(=O)c2ccc(OCCCN(CC)CC)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1.Cl
InChIKey: OELNOWDIACEOSL-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 592.21, ALogP 8.96, HBA 6, HBD 1, PSA 63.69, QED 0.14
Compound (SMILES): CCCCc1sc(-c2ccc(OCCCN3CCCCC3)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: KIXCXNFESLYJEK-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 561.19, ALogP 9.52, HBA 5, HBD 0, PSA 34.59, QED 0.16
Compound (SMILES): CCCCc1sc(-c2ccc(OCCCN3CCN(C)CC3)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: ZZCMDTGVSVSYGD-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 576.21, ALogP 8.28, HBA 6, HBD 0, PSA 37.83, QED 0.16
Compound (SMILES): CCCCc1sc(-c2ccc(OCCN3CCCC3)cc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: QCFZMUUIFZELKZ-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Antagonist activity at human biotinylated RAGE assessed as inhibition of amyloid beta binding after 60 mins by ELISA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 533.14, ALogP 8.74, HBA 5, HBD 0, PSA 34.59, QED 0.19
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccccc2F)cc1)c1cc2ccccc2oc1=O.[Cl-]
InChIKey: RMXKMVFLZBZCRR-RRABGKBLSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.4, ALogP 4.16, HBA 3, HBD 0, PSA 51.16, QED 0.22
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccc(F)cc2)cc1)c1cc2ccccc2oc1=O.[Cl-]
InChIKey: GGGPZMJKZPUKFC-HCUGZAAXSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.4, ALogP 4.16, HBA 3, HBD 0, PSA 51.16, QED 0.22
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4F)cc3)c(=O)oc12.[Br-]
InChIKey: IEVAHYFEXNZOPK-RRABGKBLSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 416.43, ALogP 4.17, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c(=O)oc12.[Cl-]
InChIKey: MRJHSGDFHMJGSY-HRNDJLQDSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.43, ALogP 4.17, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(F)cc4)cc3)c(=O)oc12.[Cl-]
InChIKey: KVFWJCJGCUWGHP-HCUGZAAXSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.43, ALogP 4.17, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): CC1(C)CCc2sc(NC(=O)c3ccccc3Cl)c(C(=O)NCC3CC3)c21
InChIKey: FICZWEWNSVCQDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.95, ALogP 5.02, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)C(C)(C)CC2
InChIKey: YAPKXFBMWACFBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.55, ALogP 5.22, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)NCC1CC1)C(C)(C)CC2
InChIKey: YLVMXWNZELVYJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 362.54, ALogP 4.49, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1C(C)(C)CC2
InChIKey: IFDNPDHNPZKLBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 366.53, ALogP 3.72, HBA 4, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CC1OCc2sc(NC(=O)CC(C)(C)C)c(C(=O)N3CCCCC3)c21
InChIKey: RGIAIURWTAWFCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 364.51, ALogP 4.34, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCOC2
InChIKey: FGJAUWOERZHXPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.43, ALogP 3.35, HBA 6, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: KACFULGJRBQUBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55,940 from rat CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.42, ALogP 3.61, HBA 5, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): COCC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2
InChIKey: DRRMNNYZTQPCTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.49, ALogP 4.25, HBA 5, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COCC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCOC2
InChIKey: BBCHHCOEPRSMOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.49, ALogP 4.13, HBA 6, HBD 2, PSA 85.89, QED 0.63
Compound (SMILES): COCC(C)(C)NC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: VYFNDLCEKZBSJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.48, ALogP 4.39, HBA 5, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)C1
InChIKey: NXMKARVYFGLOGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55,940 from rat CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)c3ccccc3OC(F)(F)F)sc3c2CCOC3)C1
InChIKey: ODIBENRIUVELIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.44, ALogP 3.44, HBA 6, HBD 1, PSA 77.1, QED 0.75
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)c3c(F)cccc3C(F)(F)F)sc3c2CCOC3)C1
InChIKey: UQSIKEUEUPAZQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 6611 nM (pChEMBL 5.179999828338623)
Descriptors: MW 458.43, ALogP 3.7, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: HFQXITZIZRQNOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55,940 from rat CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.4, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: KFNKEQGGZGZQRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55,940 from rat CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.4, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: RFZPNNMXKDPBMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55,940 from rat CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 464.39, ALogP 4.32, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: ITQZCELXAWBWQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.45, ALogP 4.96, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: NRBANTOAHGBMSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.45, ALogP 4.84, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: VMBZIPBMLDAPBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.44, ALogP 5.1, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCCC2
InChIKey: JMZOUTOPTOALNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.5, ALogP 3.38, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1CCOC2
InChIKey: NMKIYOGXGLKPNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.47, ALogP 2.57, HBA 5, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C2CCCC2)sc2c1CCCC2
InChIKey: YRMSOJNADROVPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 350.48, ALogP 3.13, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C2CCCC2)sc2c1CCOC2
InChIKey: NZGMJUKSXBJUBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 2.33, HBA 5, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1cccc(Cl)c1
InChIKey: SCTRCTHPTCEKJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.89, ALogP 3.2, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccc(Cl)cc1
InChIKey: VYEGAWQNIZFURW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.89, ALogP 3.2, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2
InChIKey: GUUZUGFVBBTFNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 7452 nM (pChEMBL 5.130000114440918)
Descriptors: MW 386.47, ALogP 2.85, HBA 5, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CC(C)c1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2
InChIKey: LSPWEIAKXAXDEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.53, ALogP 3.67, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2
InChIKey: PIGFBJRSJUKOLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 2.55, HBA 6, HBD 1, PSA 77.1, QED 0.85
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1OC(F)F
InChIKey: ABPNWDCSONFZFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.45, ALogP 3.15, HBA 6, HBD 1, PSA 77.1, QED 0.78
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: ZWFJVFFJDQLYQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.44, ALogP 3.44, HBA 6, HBD 1, PSA 77.1, QED 0.76
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1cccc(OC(F)(F)F)c1
InChIKey: CBQSIPVLKFOABM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.44, ALogP 3.44, HBA 6, HBD 1, PSA 77.1, QED 0.76
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: YZRQNIUEWFRVFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1753 nM (pChEMBL 5.760000228881836)
Descriptors: MW 440.44, ALogP 3.56, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: JPKRFPSDOGVPSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 4538 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.43, ALogP 3.7, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1-c1ccccc1
InChIKey: MJPHZXIWWOTKGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.54, ALogP 4.21, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2
InChIKey: VQUBPYAFRYWICQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.45, ALogP 5.32, HBA 4, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCOC2
InChIKey: SYCJXYVITJBOGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.44, ALogP 5.2, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCOC2)c1ccccc1Cl
InChIKey: JPFHREXVKXIDTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.78, ALogP 3.42, HBA 4, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1C(F)(F)F
InChIKey: ULSNREWBZRGBEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55,940 from rat CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 438.47, ALogP 4.72, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: BKNFVLJTRIWUGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55,940 from rat CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.47, ALogP 4.6, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: AAKPJTRCQRGFJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP 4.86, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCC1CC1)CCOC2)c1ccccc1OC(F)(F)F
InChIKey: FOMLKVUZJGVNAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 440.44, ALogP 4.11, HBA 5, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCC1CC1)CCOC2)c1c(F)cccc1C(F)(F)F
InChIKey: WTHIERBILZGNPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 442.43, ALogP 4.37, HBA 4, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2
InChIKey: STRRJWGQVOFPKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55,940 from rat CB1 receptor after 60 mins by microscintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.43, ALogP 3.47, HBA 5, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2)c1ccccc1Cl
InChIKey: ATXDAVMXQDOABZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.92, ALogP 4.01, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1Cl
InChIKey: IETGTBDKZNYNIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 406.89, ALogP 3.2, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1c(Cl)cccc1Cl
InChIKey: QILQZWUQLFATGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 4639 nM (pChEMBL 5.329999923706055)
Descriptors: MW 441.34, ALogP 3.85, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccc(Cl)cc1Cl
InChIKey: RMLYKVSQDNDWFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.34, ALogP 3.85, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1
InChIKey: KCSPQEKSXIVWCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.45, ALogP 5.15, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)cn2c1
InChIKey: XRDHAJPBGPUPQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 307.4, ALogP 4.19, HBA 3, HBD 1, PSA 46.4, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(F)ccc3n2)cc1
InChIKey: ASCZQBOCPAWSJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 311.36, ALogP 4.02, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(Cl)ccc3n2)cc1
InChIKey: GGUDNAJEGVAELQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.82, ALogP 4.54, HBA 3, HBD 1, PSA 46.4, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(Br)ccc3n2)cc1
InChIKey: JQUBHAZSXQUISS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 372.27, ALogP 4.65, HBA 3, HBD 1, PSA 46.4, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(CO)ccc3n2)cc1
InChIKey: MICFWOWLBSARJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human recombinant N-terminal FLAG-tagged ASK1 expressed in baculovirus infected Sf2 cells after 60 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 323.4, ALogP 3.38, HBA 4, HBD 2, PSA 66.63, QED 0.78