lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(Cl)cc3)sc2c1
InChIKey: USHNTESJPBAJHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 450.9, ALogP 5.63, HBA 6, HBD 1, PSA 83.64, QED 0.41
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccc(Br)c3)sc2c1
InChIKey: GQIXTXAGPAGDLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 495.35, ALogP 5.74, HBA 6, HBD 1, PSA 83.64, QED 0.37
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1cccc(F)c1)c1ccco1
InChIKey: MKLJLPCLXLXJEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 438.41, ALogP 4.95, HBA 6, HBD 1, PSA 83.64, QED 0.46
Compound (SMILES): Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccccc3)sc2c1
InChIKey: FZEOTGVBCDNKDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 430.49, ALogP 5.29, HBA 6, HBD 1, PSA 83.64, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(C(C)(C)C)cc2)o1
InChIKey: WBMPHPLCRYIDMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 490.56, ALogP 6.42, HBA 6, HBD 1, PSA 83.64, QED 0.33
Compound (SMILES): Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(C(C)C)cc3)sc2c1
InChIKey: DWKVHFBKISEDDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.59, ALogP 6.72, HBA 6, HBD 1, PSA 83.64, QED 0.32
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2c(C)cc(C)cc2s1
InChIKey: IRENLNCWNBVNGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.54, ALogP 5.61, HBA 7, HBD 1, PSA 92.87, QED 0.38
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC
InChIKey: WSHNDEMDKDTFTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 490.54, ALogP 5.31, HBA 8, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(C)cc3)sc2c1
InChIKey: DYCUASWAAOUEFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 476.58, ALogP 5.85, HBA 7, HBD 1, PSA 79.73, QED 0.35
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1cccc(Cl)c1)c1cccs1
InChIKey: HRMSMAMQHMHPAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 470.93, ALogP 5.93, HBA 6, HBD 1, PSA 70.5, QED 0.37
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
InChIKey: JQZXCEAZVGFHDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 476.58, ALogP 5.85, HBA 7, HBD 1, PSA 79.73, QED 0.35
Compound (SMILES): CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)C3c3ccc(Cl)cc3)sc2c1
InChIKey: IFFUCWBAXBLFJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 490.97, ALogP 6.13, HBA 6, HBD 1, PSA 79.73, QED 0.33
Compound (SMILES): CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)C3c3ccc(C(C)(C)C)cc3)sc2c1
InChIKey: NYRIFOCMIYJKQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.63, ALogP 6.78, HBA 6, HBD 1, PSA 79.73, QED 0.29
Compound (SMILES): CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)C3c3ccc(C(C)(C)C)cc3)sc2c1
InChIKey: DUZRZWNDQMQIPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.66, ALogP 7.08, HBA 6, HBD 1, PSA 79.73, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIKey: WWUFACJMBCPGCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 496.63, ALogP 6.99, HBA 5, HBD 1, PSA 70.5, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIKey: UGFLKIPJLLOYOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 500.6, ALogP 6.82, HBA 5, HBD 1, PSA 70.5, QED 0.31
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)C3c3ccc(Cl)cc3)sc2c1
InChIKey: MELIEIBAUVNDEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.93, ALogP 6.18, HBA 5, HBD 1, PSA 70.5, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(F)cc2)cc1
InChIKey: HGWXOLTZRYYRMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 488.54, ALogP 5.93, HBA 6, HBD 1, PSA 79.73, QED 0.34
Compound (SMILES): Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)C3c3ccc(C(C)C)cc3)sc2c1
InChIKey: JOWFCEZEDLFOLF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 517.05, ALogP 7.47, HBA 5, HBD 1, PSA 70.5, QED 0.28
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2cccc(F)c2)cc1
InChIKey: WZJPFQMFKBQGOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 478.48, ALogP 5.37, HBA 6, HBD 1, PSA 79.73, QED 0.39
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
InChIKey: ZVZHXENIRKZNOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 542.61, ALogP 5.95, HBA 8, HBD 1, PSA 98.19, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIKey: PSQARSYRQYYXFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 561.06, ALogP 6.8, HBA 7, HBD 1, PSA 88.96, QED 0.28
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OCC
InChIKey: LEYLUILROIWHJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 621.11, ALogP 7.08, HBA 9, HBD 1, PSA 107.42, QED 0.15
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
InChIKey: XOGYUSXJCKMTMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 556.64, ALogP 6.34, HBA 8, HBD 1, PSA 98.19, QED 0.2
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIKey: DYQYLAWTNSIDDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 563.03, ALogP 6.29, HBA 8, HBD 1, PSA 98.19, QED 0.26
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIKey: YABPZOCMJCSTOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 577.06, ALogP 6.68, HBA 8, HBD 1, PSA 98.19, QED 0.18
Compound (SMILES): CCCCCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
InChIKey: LXJRWIGZIRQUKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 570.67, ALogP 6.73, HBA 8, HBD 1, PSA 98.19, QED 0.18
Compound (SMILES): CCCCCOc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
InChIKey: OZNGOBIQYISKGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 572.66, ALogP 7.11, HBA 7, HBD 1, PSA 88.96, QED 0.17
Compound (SMILES): CC(C)CCOc1cccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1
InChIKey: XHOUYEFJMAJKSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 572.66, ALogP 6.97, HBA 7, HBD 1, PSA 88.96, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: TVKCKDGDWWQAQT-DAUDZKOSSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Inhibition of human NPC1L1 transfected in MDCK2 cells assessed as [3H]cholesterol uptake after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.43, ALogP 3.82, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: KIMMCDBSXWATMB-PZHIKSBQSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Inhibition of human NPC1L1 transfected in MDCK2 cells assessed as [3H]cholesterol uptake after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 420.42, ALogP 3.96, HBA 3, HBD 2, PSA 69.64, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: KXRGLENGQWTKJJ-FGZHOGPDSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Inhibition of human NPC1L1 transfected in MDCK2 cells assessed as [3H]cholesterol uptake after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 390.41, ALogP 3.35, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(Cc1ccc(F)cc1)N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: SWGDIQKKSYDWQB-FGZHOGPDSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Inhibition of human NPC1L1 transfected in MDCK2 cells assessed as [3H]cholesterol uptake after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 408.4, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): O=C(N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccccc1
InChIKey: XMUYPKWEVDERJK-WOJBJXKFSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Inhibition of human NPC1L1 transfected in MDCK2 cells assessed as [3H]cholesterol uptake after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 376.39, ALogP 3.42, HBA 3, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): O=C(N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1
InChIKey: FYYQJOURPBEUDF-WOJBJXKFSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Inhibition of human NPC1L1 transfected in MDCK2 cells assessed as [3H]cholesterol uptake after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 394.38, ALogP 3.56, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCN(C)C3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: ZCAFJDRQRAWKAO-GRZVAKJNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with His-tagged p53 after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 666.72, ALogP 6.92, HBA 6, HBD 0, PSA 59.46, QED 0.35
Compound (SMILES): CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: XLBQSMBISPUIMT-MAMXRPNDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with His-tagged p53 after 1 hr by HTRF assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 652.69, ALogP 6.58, HBA 6, HBD 1, PSA 68.25, QED 0.4
Compound (SMILES): CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIKey: LIFXVTDIRXSOPW-ZNGXGWPMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with His-tagged p53 after 1 hr by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 670.68, ALogP 6.72, HBA 6, HBD 1, PSA 68.25, QED 0.38
Compound (SMILES): CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIKey: FZPRQVYQBJKIQG-KERGWKIMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with His-tagged p53 after 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 671.67, ALogP 6.11, HBA 7, HBD 1, PSA 81.14, QED 0.39
Compound (SMILES): CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC3(CC3)NC[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIKey: KUZMUIBQNCSWPP-BYJYTBDMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with His-tagged p53 after 1 hr by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 685.7, ALogP 6.5, HBA 7, HBD 1, PSA 81.14, QED 0.36
Compound (SMILES): CC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3)NC[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIKey: OKIDBNYMCUVSLU-QSSUNTQZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with His-tagged p53 after 1 hr by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 689.66, ALogP 6.06, HBA 7, HBD 1, PSA 81.14, QED 0.38
Compound (SMILES): CC[C@@H]1CNC2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1
InChIKey: QUYOIFDRHGZSFZ-YABFKZQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with His-tagged p53 after 1 hr by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 703.69, ALogP 6.45, HBA 7, HBD 1, PSA 81.14, QED 0.35
Compound (SMILES): C=CCSc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIKey: XNMRNPKDOPOZBB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 449, ALogP 4.01, HBA 6, HBD 1, PSA 76.88, QED 0.4
Compound (SMILES): Cn1cnnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RZYPBXJBDXIHQD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 376.87, ALogP 2.73, HBA 5, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): Cc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIKey: UMDMNBRNMFOPJT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.9, ALogP 3.04, HBA 5, HBD 1, PSA 76.88, QED 0.7
Compound (SMILES): CCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIKey: LIFCXCIUEGUESG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 404.92, ALogP 3.29, HBA 5, HBD 1, PSA 76.88, QED 0.66
Compound (SMILES): CCCCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIKey: POIGRRKQECEWDO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 432.98, ALogP 4.07, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): Cn1c(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F
InChIKey: ISORFTZHUCBFJY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 444.87, ALogP 3.75, HBA 5, HBD 1, PSA 76.88, QED 0.63
Compound (SMILES): CCn1c(C)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: KRTPZNHXSCQQCQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 404.92, ALogP 3.52, HBA 5, HBD 1, PSA 76.88, QED 0.65
Compound (SMILES): CCCn1c(C)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DBNQCSLDUVNFOG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 418.95, ALogP 3.91, HBA 5, HBD 1, PSA 76.88, QED 0.6
Compound (SMILES): Cc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C(C)C
InChIKey: MPJKALXGNFCRCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.95, ALogP 4.08, HBA 5, HBD 1, PSA 76.88, QED 0.63
Compound (SMILES): Cc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: MSOGCVMRLMLMJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.99, ALogP 4.55, HBA 5, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): CCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1CC
InChIKey: TXTVBHGTUJEYOU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 418.95, ALogP 3.78, HBA 5, HBD 1, PSA 76.88, QED 0.6
Compound (SMILES): CCn1c(C)nnc1C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: QIUFQJNLNIREGJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.91, ALogP 3.66, HBA 5, HBD 1, PSA 76.88, QED 0.63
Compound (SMILES): CCn1c(C)nnc1C(Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: PHMZUEFLCBXZSA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.91, ALogP 2.92, HBA 6, HBD 1, PSA 89.77, QED 0.65
Compound (SMILES): C=CCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(C)n1CC
InChIKey: RGRSBKVZSZLURO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 354.86, ALogP 2.86, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): CCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(C)n1CC
InChIKey: PNYQLJFUOXGDMF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 356.88, ALogP 3.08, HBA 5, HBD 1, PSA 76.88, QED 0.83
Compound (SMILES): CCn1c(C)nnc1C(CC1CC1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: KIFRDJSFQSEGDP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 368.89, ALogP 3.08, HBA 5, HBD 1, PSA 76.88, QED 0.81
Compound (SMILES): CCn1c(C)nnc1C(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: ABBCTFWLQPQNKP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.83, ALogP 2.3, HBA 5, HBD 1, PSA 76.88, QED 0.91
Compound (SMILES): CCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)o1
InChIKey: BXZKGQRXWWXNIG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 391.88, ALogP 3.55, HBA 5, HBD 1, PSA 85.09, QED 0.67
Compound (SMILES): Cc1ncc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIKey: IGNMBNIWTKTDQD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.91, ALogP 3.64, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): Cc1cnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIKey: LYFKGSMALVXRKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 389.91, ALogP 3.64, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): CCc1onc(C(C)NS(=O)(=O)c2ccc(Cl)cc2)c1CC
InChIKey: BMLPSVYTQHAJFV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.85, ALogP 3.49, HBA 4, HBD 1, PSA 72.2, QED 0.87
Compound (SMILES): CCc1snc(C(C)NS(=O)(=O)c2ccc(Cl)cc2)c1CC
InChIKey: BWOXMTOYABXDRG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.92, ALogP 3.96, HBA 4, HBD 1, PSA 59.06, QED 0.85
Compound (SMILES): CCc1[nH]nc(C(C)NS(=O)(=O)c2ccc(Cl)cc2)c1CC
InChIKey: UXXJDSVDRHSHCY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 341.86, ALogP 3.23, HBA 3, HBD 2, PSA 74.85, QED 0.85
Compound (SMILES): CCc1nnc(C(C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC
InChIKey: DCEHBSNHFUVPFD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 342.85, ALogP 2.55, HBA 5, HBD 1, PSA 76.88, QED 0.87
Compound (SMILES): CCc1nnc([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC
InChIKey: DCEHBSNHFUVPFD-SNVBAGLBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.85, ALogP 2.55, HBA 5, HBD 1, PSA 76.88, QED 0.87
Compound (SMILES): CCc1nnc([C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC
InChIKey: DCEHBSNHFUVPFD-JTQLQIEISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against S1P1R in human U2OS cells expressing beta-arrestin/green fluorescent protein assessed as effect on S1P-induced beta-arrestin GFP relocalization incubated for 30 mins by Hoechst 33342 staining based receptor translocation assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 342.85, ALogP 2.55, HBA 5, HBD 1, PSA 76.88, QED 0.87
Compound (SMILES): Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2
InChIKey: LTEASSVNHIKWEG-BFIDETRKSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 620.13, ALogP 4.13, HBA 8, HBD 3, PSA 154.31, QED 0.34
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UJUHAFPZSMKGKI-MCFFVMPBSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 560.09, ALogP 2.25, HBA 7, HBD 2, PSA 133.32, QED 0.51
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LYYYCDOWQFZXGW-DVHCVUMVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 622.17, ALogP 3.68, HBA 7, HBD 2, PSA 133.32, QED 0.37
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HNJPENFTPWWMIT-KFDHSVMUSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 640.16, ALogP 3.82, HBA 7, HBD 2, PSA 133.32, QED 0.36
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PRBDGRLJOYRUCR-QZMQVMSPSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 510.06, ALogP 2.95, HBA 6, HBD 1, PSA 90.39, QED 0.62
Compound (SMILES): C[C@@H]1CN([C@H](C)CN)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CBSOXBNPGXEBAN-ZGPNTQEDSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 652.22, ALogP 4.52, HBA 7, HBD 2, PSA 126.97, QED 0.27
Compound (SMILES): COC[C@@H](C)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)NC(C)C)cc2C1=O
InChIKey: BICAMHXWLCBVFF-RRQZXNHTSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 581.14, ALogP 4.06, HBA 6, HBD 2, PSA 117.28, QED 0.46
Compound (SMILES): CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2
InChIKey: AUKAWGLBWIYDHI-KOSHJBKYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 551.11, ALogP 4.44, HBA 5, HBD 2, PSA 108.05, QED 0.53
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.Cl
InChIKey: ICIJBYYMEBOTQP-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of [3H]cholesteryl ester uptake into cells after 2 to 3 hrs by liquid scintillation counting
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 583.71, ALogP 4.05, HBA 8, HBD 2, PSA 123.27, QED 0.27
Compound (SMILES): O=C(c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1)N1CCOCC1
InChIKey: BAQMOLTXMVSBBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 615.66, ALogP 5.58, HBA 7, HBD 2, PSA 113.34, QED 0.25
Compound (SMILES): O=C(c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1)N1CCCCC1
InChIKey: FMWZPFXDAGFGQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 613.69, ALogP 6.73, HBA 6, HBD 2, PSA 104.11, QED 0.22
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1
InChIKey: MLSPTYFHHLAAEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 559.65, ALogP 6.17, HBA 6, HBD 2, PSA 87.04, QED 0.24
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c1CO
InChIKey: CXNFFFGNHMIMLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 601.68, ALogP 5.94, HBA 7, HBD 2, PSA 96.27, QED 0.24
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)c1
InChIKey: CZXOUILJWNXLSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 573.63, ALogP 5.81, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): CC(=O)c1cc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cs1
InChIKey: PDOUUIMOCJLPBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 118.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 550.62, ALogP 6.37, HBA 7, HBD 2, PSA 100.87, QED 0.23
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4cc[nH]n4)cc23)c1CO
InChIKey: RSCGMICCVQPHLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 492.51, ALogP 4.83, HBA 6, HBD 3, PSA 112.48, QED 0.32
Compound (SMILES): Cn1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)n1
InChIKey: YFJJCCMQBJCZCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 506.54, ALogP 4.84, HBA 7, HBD 2, PSA 101.62, QED 0.35
Compound (SMILES): COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cn1
InChIKey: OBVIMDIPWWIJTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 197.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 533.56, ALogP 5.51, HBA 7, HBD 2, PSA 105.92, QED 0.29
Compound (SMILES): CN(C)C(=O)c1cc2c(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)ncnc2[nH]1
InChIKey: OMQIOKCPPZNPEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 497.53, ALogP 4.14, HBA 6, HBD 2, PSA 104.11, QED 0.38
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCCCC4)cc23)c1CO
InChIKey: ZMLIIERALLGDSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 506.58, ALogP 6.4, HBA 5, HBD 2, PSA 83.8, QED 0.29
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCSCC4)cc23)c1CO
InChIKey: JAYDNIWJCWDBNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 524.62, ALogP 5.96, HBA 6, HBD 2, PSA 83.8, QED 0.3
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCNCC4)cc23)c1CO
InChIKey: RWGQMHFNTTYPMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 507.57, ALogP 4.81, HBA 6, HBD 3, PSA 95.83, QED 0.32
Compound (SMILES): CN1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: QHMGDMJRYVRKIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 521.6, ALogP 5.16, HBA 6, HBD 2, PSA 87.04, QED 0.33
Compound (SMILES): CC(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: NTQCGSQPRMCNBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.61, ALogP 5.07, HBA 6, HBD 2, PSA 104.11, QED 0.32
Compound (SMILES): CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIKey: XEYAFMKZYFQOMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 578.65, ALogP 5.21, HBA 6, HBD 2, PSA 107.35, QED 0.3
Compound (SMILES): O=C(N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1)N1CCOCC1
InChIKey: DMAUZCZUHODWQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 620.69, ALogP 4.98, HBA 7, HBD 2, PSA 116.58, QED 0.29