lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2cnc(-c3ccc(Cl)c(Cl)c3)nc2n1
InChIKey: ADMZCWPKWMEYIV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.15, ALogP 4.31, HBA 3, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): Cc1ccc2cnc(-c3ccc(Cl)cc3Cl)nc2n1
InChIKey: IBSPKAGEWXPJSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.15, ALogP 4.31, HBA 3, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: OWZXHVOZRYMMLN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 615.17, ALogP 5.23, HBA 5, HBD 1, PSA 82.19, QED 0.38
Compound (SMILES): COc1cc(C#N)cc(-c2ncc3ccc(C)nc3n2)c1
InChIKey: NGRPBCOEAPBKCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 276.3, ALogP 2.88, HBA 5, HBD 0, PSA 71.69, QED 0.72
Compound (SMILES): Cc1ccc2cnc(-c3cc(Cl)cc(Cl)c3)nc2n1
InChIKey: FLUVRVSFPUILNW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 290.15, ALogP 4.31, HBA 3, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): COc1cc(OC)cc(-c2ncc3ccc(C)nc3n2)c1
InChIKey: BXBWXJUAOWSXFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 281.32, ALogP 3.02, HBA 5, HBD 0, PSA 57.13, QED 0.74
Compound (SMILES): CC(C)(C)CC(=O)N1CCC(CNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
InChIKey: GGZLXDQZCPDNHC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 609.21, ALogP 5.35, HBA 5, HBD 1, PSA 82.19, QED 0.44
Compound (SMILES): Cc1cc(F)cc(-c2ncc3ccc(C)nc3n2)c1
InChIKey: VVYAAWVTBQHEDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 253.28, ALogP 3.45, HBA 3, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): COc1cc(-c2ncc3ccc(C)nc3n2)cc(OC)c1OC
InChIKey: VZCMIAZMXSMMBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.34, ALogP 3.03, HBA 6, HBD 0, PSA 66.36, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2ncc3cccnc3n2)c1
InChIKey: CNRGHCUPQZWRBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 > 26100 nM (pChEMBL 4.583000183105469)
Descriptors: MW 232.25, ALogP 2.56, HBA 4, HBD 0, PSA 62.46, QED 0.65
Compound (SMILES): Brc1cccc(-c2ncc3cccnc3n2)c1
InChIKey: KOBJRMNXIZSOES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 286.13, ALogP 3.45, HBA 3, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): COc1cc(C#N)cc(-c2ncc3cccnc3n2)c1
InChIKey: MWBCTOHVIBIQOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 262.27, ALogP 2.57, HBA 5, HBD 0, PSA 71.69, QED 0.71
Compound (SMILES): Clc1cc(Cl)cc(-c2ncc3cccnc3n2)c1
InChIKey: UDWGFUUPZLVQFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.13, ALogP 4, HBA 3, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): Cc1cc(F)cc(-c2ncc3cccnc3n2)c1
InChIKey: QGRRBYUSQMHXCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity at rat mGluR5 expressed in CHO cells assessed as inhibition of quisqualate stimulated calcium mobilization by FLIPR technology
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 239.25, ALogP 3.14, HBA 3, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): O=C(NCC1CCN(C(=O)NCc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: ZHRDWMWOBFHRJH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 644.22, ALogP 5.3, HBA 5, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): O=C(NCC1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: XFQMOGCLSPSWBG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 665.26, ALogP 4.92, HBA 6, HBD 1, PSA 99.26, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2Cc3ccccc3C2=O)cc1
InChIKey: KCSVRKRCTROBLM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.41, ALogP 3.68, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1
InChIKey: IJAUCUHJKNNFJY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.41, ALogP 3.28, HBA 5, HBD 2, PSA 90.01, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1
InChIKey: LMWKBTHPJVCDEN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.4, ALogP 2.67, HBA 6, HBD 2, PSA 102.9, QED 0.54
Compound (SMILES): Cc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: UNYSHAZVCIFGCA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.44, ALogP 3.59, HBA 5, HBD 2, PSA 90.01, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
InChIKey: YRGWVXKOYLUADE-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 625.21, ALogP 5.71, HBA 6, HBD 1, PSA 91.42, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
InChIKey: XRDCOVSGDBZMPB-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 626.2, ALogP 4.23, HBA 7, HBD 1, PSA 94.66, QED 0.47
Compound (SMILES): O=C(NCCN1CCNCC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: MCWAKMHICOWPGF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat UT receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 526.08, ALogP 2.58, HBA 6, HBD 2, PSA 77.15, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: QPOXAHHWWQYERQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.4, ALogP 3.32, HBA 4, HBD 2, PSA 92.5, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2c(=O)oc3ccccc3c2=O)cc1
InChIKey: OWJKGRAHBHBTQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.4, ALogP 2.84, HBA 6, HBD 2, PSA 107.33, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: FOVMHXCGSPMFTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.41, ALogP 2.57, HBA 5, HBD 3, PSA 109.98, QED 0.47
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c(=O)c2ccccc21
InChIKey: FEISOLNHAWFPKQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.44, ALogP 2.58, HBA 6, HBD 2, PSA 99.12, QED 0.51
Compound (SMILES): CCn1c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c(=O)c2ccccc21
InChIKey: LTTVDXWGUVFJHX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.47, ALogP 3.07, HBA 6, HBD 2, PSA 99.12, QED 0.49
Compound (SMILES): CN(C)CCn1c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c(=O)c2ccccc21
InChIKey: GLVKGOKWCOFFOB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 457.53, ALogP 2.61, HBA 7, HBD 2, PSA 102.36, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2c(=O)c3ccccc3n(CCN3CCOCC3)c2=O)cc1
InChIKey: KTGUVHRKIHJNAD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.57, ALogP 2.38, HBA 8, HBD 2, PSA 111.59, QED 0.38
Compound (SMILES): COc1ccc(Cn2c(=O)n(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c(=O)c3ccccc32)cc1
InChIKey: IHYMBMWMBGROQG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.56, ALogP 4.1, HBA 7, HBD 2, PSA 108.35, QED 0.32
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2cnc3ccsc3c2=O)cc1
InChIKey: SFJIWDMUUXXASN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.44, ALogP 3.34, HBA 6, HBD 2, PSA 90.01, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: XAQLBPYOFGXFIX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.44, ALogP 2.63, HBA 6, HBD 3, PSA 109.98, QED 0.46
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(-c2ccc(C)cc2)cc1O
InChIKey: BBINOZROCFCGOR-GFOWMXPYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 638.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.46, ALogP 6.09, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): CCn1c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c(=O)c2sccc21
InChIKey: JYNOJOKYKJNDRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.49, ALogP 3.13, HBA 7, HBD 2, PSA 99.12, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CC2Cc3ccccc3C2=O)cc1
InChIKey: YFWNJSPBMVKFTH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.43, ALogP 4.12, HBA 3, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cc2coc3ccccc3c2=O)cc1
InChIKey: ZMOWVIWTVNRRBC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.41, ALogP 4.22, HBA 4, HBD 2, PSA 85.33, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CC2COc3ccccc3C2=O)cc1
InChIKey: VZSBSGMJXMQMFU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.42, ALogP 3.96, HBA 4, HBD 2, PSA 81.42, QED 0.68
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CC2COc3ccccc3C2)cc1
InChIKey: COJSUOYKFQWDMR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 4.31, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(-c2cccc3ccccc23)cc1O
InChIKey: VEVIHFDYDQIEBJ-GWQXNCQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 753.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 370.49, ALogP 6.93, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): O=S(=O)(/C=C/CCc1ccccc1)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1
InChIKey: RVHXJNMKPZMFIE-QPHOAESRSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 471.64, ALogP 1.93, HBA 7, HBD 4, PSA 116.09, QED 0.43
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCC2)cc1O
InChIKey: WQDDSZLDQAHIIF-QRWMCTBCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 337.46, ALogP 5.45, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCCC2)cc1O
InChIKey: OEQJXSVWDWNCHK-MUMRKEEXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 351.49, ALogP 5.84, HBA 3, HBD 2, PSA 64.25, QED 0.67
Compound (SMILES): CCCCNC(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1
InChIKey: IIEMZQTXNZURFZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 355.22, ALogP 5.07, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1)C1COC(c2cccc(F)c2)=N1
InChIKey: RNGOHNDBGLSAEQ-CJJUXZNXSA-N
Target: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN3
Assay: Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.55, ALogP 0.96, HBA 8, HBD 4, PSA 120.61, QED 0.49
Compound (SMILES): CN(C)C(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1
InChIKey: MVRFMYSPMZAEMT-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.17, ALogP 4.24, HBA 4, HBD 0, PSA 51.66, QED 0.85
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O
InChIKey: LVEVTMWLRZZDCH-BPGUCPLFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 432.7, ALogP 7.72, HBA 4, HBD 2, PSA 40.46, QED 0.33
Compound (SMILES): O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1)C1CCOC(c2cccc(F)c2)=N1
InChIKey: ZPFSWDAMAHIEOS-NDRYKJPLSA-N
Target: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN3
Assay: Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.57, ALogP 1.35, HBA 8, HBD 4, PSA 120.61, QED 0.48
Compound (SMILES): O=C(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)N1CCOCC1
InChIKey: UPPMSRKAZZTSHB-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 369.2, ALogP 4.01, HBA 5, HBD 0, PSA 60.89, QED 0.82
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)c1ccccc1
InChIKey: RLXQJLYPPVMGKN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.24, ALogP 5.82, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-QRWMCTBCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=C(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)N1CCCC1
InChIKey: VEXLNIRUECRPJS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 353.21, ALogP 4.78, HBA 4, HBD 0, PSA 51.66, QED 0.8
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)CC2)cc1O
InChIKey: ZAIIZDMGLNYKSN-BPGUCPLFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 58.68 nM (pChEMBL 7.230000019073486)
Descriptors: MW 368.56, ALogP 7.12, HBA 2, HBD 2, PSA 40.46, QED 0.38
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIKey: TVQBJMQYIALTNU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.36, ALogP 5.11, HBA 3, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: KMHARQIVVWZGJD-JSSYZSAGSA-N
Target: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN3
Assay: Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 482, ALogP 3.2, HBA 7, HBD 4, PSA 112.16, QED 0.5
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)CC2(Cl)Cl)cc1O
InChIKey: WSOQRILWMPFFKN-ITGJCUMNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 666.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.45, ALogP 7.9, HBA 2, HBD 2, PSA 40.46, QED 0.25
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)CC2(Br)Br)cc1O
InChIKey: LCQRUXOJEOLVTI-ITGJCUMNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.35, ALogP 8.21, HBA 2, HBD 2, PSA 40.46, QED 0.2
Compound (SMILES): C=C(CCCCCC)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: FCWUHOUJFHULHQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 354.53, ALogP 6.99, HBA 2, HBD 1, PSA 29.46, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Nc3cc(Cl)ccc3Cl)CC2)CC1)c1ccc(F)cc1
InChIKey: NDTPECCQNUXAEC-LBZQVFOQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 528.52, ALogP 5.94, HBA 4, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1)c1ccc(Cl)cc1
InChIKey: KUPGAPXCPCXKDD-WBANQOEISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 543.1, ALogP 6.54, HBA 3, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Nc3cccc(C(F)(F)F)c3)CC2)CC1)c1ccc(Cl)cc1
InChIKey: OUSKSBFRBAHODU-UILWBTOOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.08, ALogP 6.16, HBA 4, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NS(=O)(=O)c4ccc(Br)cc4)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: FCSNJXPPXJWFER-UILWBTOOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 599.52, ALogP 5.39, HBA 5, HBD 1, PSA 76.44, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4ccc(Br)cc4OC)CC3)CC2)cc1
InChIKey: OWSHDISQJVVMQC-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 566.56, ALogP 4.52, HBA 6, HBD 1, PSA 71.11, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc(C#N)c4)CC3)CC2)cc1OC
InChIKey: QMBLUFIVEKJLQY-AFARHQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 512.68, ALogP 3.62, HBA 7, HBD 1, PSA 94.9, QED 0.55
Compound (SMILES): CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(F)cc1)CCC2
InChIKey: ZUEZIBMTKQLZFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.36, ALogP 2.56, HBA 5, HBD 1, PSA 71.77, QED 0.86
Compound (SMILES): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NS(=O)(=O)c4cccc(C#N)c4)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: SHWRVFAKOGFBCZ-LSNLESRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 545.63, ALogP 4.5, HBA 6, HBD 1, PSA 100.23, QED 0.55
Compound (SMILES): CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(F)cc1)CC2
InChIKey: JKMGFMMJBBZMJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.33, ALogP 2.17, HBA 5, HBD 1, PSA 71.77, QED 0.87
Compound (SMILES): CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1ccccc1)CC2
InChIKey: LTBUMDNUQOPONC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.34, ALogP 2.03, HBA 5, HBD 1, PSA 71.77, QED 0.88
Compound (SMILES): CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(Cl)cc1)CC2
InChIKey: NOODFABEYJETRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.79, ALogP 2.68, HBA 5, HBD 1, PSA 71.77, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4cc(C#N)cc(C(F)(F)F)c4)CC3)CC2)cc1
InChIKey: LXMMBRNGXUZPDD-OKDASEJXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 577.67, ALogP 4.58, HBA 6, HBD 2, PSA 105.54, QED 0.48
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1)c1ccc(-n2cccn2)cc1
InChIKey: UYHCIKJLSMEARZ-JIBACQESSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 574.71, ALogP 6.07, HBA 5, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1cccc(F)c1)CC2
InChIKey: NIYSFVZEKVNKDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.33, ALogP 2.17, HBA 5, HBD 1, PSA 71.77, QED 0.87
Compound (SMILES): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NS(=O)(=O)c4ccc5c(c4)CCC(=O)N5)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: HVFQVLBUJHAZFN-LSNLESRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 589.68, ALogP 4.51, HBA 6, HBD 2, PSA 105.54, QED 0.49
Compound (SMILES): CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1cccc(Cl)c1)CC2
InChIKey: TYJVGQMIOMQMDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.79, ALogP 2.68, HBA 5, HBD 1, PSA 71.77, QED 0.86
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)N[C@H]3CC[C@H](CCN4CCC(Oc5cccc(C(F)(F)F)c5)CC4)CC3)cc2N1
InChIKey: JRHGAKDMCLLJTM-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 581.66, ALogP 4.81, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Oc3cccc(C(F)(F)F)c3)CC2)CC1)c1cccnc1
InChIKey: YPTJILAMYFGVSH-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 511.61, ALogP 4.87, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC2
InChIKey: YWUQHCXFSNGCDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.78, ALogP 2.82, HBA 5, HBD 1, PSA 71.77, QED 0.84
Compound (SMILES): CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(Cl)c(Cl)c1)CC2
InChIKey: BYWWWBVBUHYGJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.23, ALogP 3.33, HBA 5, HBD 1, PSA 71.77, QED 0.82
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1)c1cccnc1
InChIKey: KYNADVPWOIATEI-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 496.6, ALogP 4.15, HBA 5, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccnc1
InChIKey: DLCUNIPVNVPKEI-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.49, ALogP 4.44, HBA 5, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): O=C(O)c1cn2c(c1O)C(=O)N(Cc1ccccc1)CC2
InChIKey: OPANOAJWRBCHIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 286.29, ALogP 1.55, HBA 4, HBD 2, PSA 82.77, QED 0.9
Compound (SMILES): O=C(O)c1cn2c(c1O)C(=O)N(Cc1cccc(Cl)c1)CC2
InChIKey: JFNWNZHZNZMNAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.73, ALogP 2.2, HBA 4, HBD 2, PSA 82.77, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4cc(C#N)cc(C(F)(F)F)c4)CC3)CC2)cn1
InChIKey: PCIZAOBILWCZLZ-JKIUYZKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 535.64, ALogP 4.33, HBA 6, HBD 1, PSA 89.33, QED 0.57
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1)c1cc2ccccc2s1
InChIKey: QWEKXOVUJZFIHF-WVPZODRTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 564.74, ALogP 7.1, HBA 4, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): CNC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(F)cc1)CC2
InChIKey: QKHUTMFXAINNDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.32, ALogP 1.35, HBA 4, HBD 2, PSA 74.57, QED 0.9
Compound (SMILES): CNC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(Cl)cc1)CC2
InChIKey: NTBWBFYXGMCVQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 333.78, ALogP 1.86, HBA 4, HBD 2, PSA 74.57, QED 0.9
Compound (SMILES): CNC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(Cl)c(Cl)c1)CC2
InChIKey: CVCIBCNUVGMNFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.22, ALogP 2.52, HBA 4, HBD 2, PSA 74.57, QED 0.87
Compound (SMILES): CN1CCc2c(c(O)c3n2CCN(Cc2ccc(F)cc2)C3=O)C1=O
InChIKey: OQQOJRQJUVBLMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 343.36, ALogP 1.62, HBA 4, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): CN1CCn2c3c(c(O)c2C1=O)C(=O)N(Cc1ccc(F)cc1)CC3
InChIKey: SHFPAIBHYHSLER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 343.36, ALogP 1.62, HBA 4, HBD 1, PSA 65.78, QED 0.9
Compound (SMILES): O=C1c2c(O)c3n(c2CCN1Cc1ccc(F)cc1)CCN(Cc1ccc(F)cc1)C3=O
InChIKey: NTTUMYMTBLZNRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 437.45, ALogP 3.33, HBA 4, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2c(Cl)cncc2Cl)cc1)c1ccccc1
InChIKey: BZRVXOCJQXJASS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 389.24, ALogP 5.82, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1
InChIKey: PHKISQHLUALIPN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.79, ALogP 6.18, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(Cl)cn2)cc1)c1ccccc1
InChIKey: JJDGQGUSOSXPGM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.79, ALogP 5.16, HBA 4, HBD 0, PSA 51.66, QED 0.65
Compound (SMILES): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NS(=O)(=O)c4cccnc4)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: FZTKOLKXELORMS-XYWHTSSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 521.61, ALogP 4.02, HBA 6, HBD 1, PSA 89.33, QED 0.59
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1ccccc1
InChIKey: PSWIRECCIGQXPZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 388.35, ALogP 5.53, HBA 4, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): CN(C(=O)Oc1ccc(Nc2ccc(C(F)(F)F)cn2)cc1)c1ccccc1
InChIKey: IXQRSRUXRGXCCW-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 387.36, ALogP 5.48, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CC(C)N(C)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: QJMKFOBLMOQVGG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.33, ALogP 4.73, HBA 4, HBD 0, PSA 51.66, QED 0.8
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(C)(C)C
InChIKey: SGIYWTLEJMUMKQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.36, ALogP 5.12, HBA 4, HBD 0, PSA 51.66, QED 0.75
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C1CCCCC1
InChIKey: TXENEJILJWMMLA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.39, ALogP 5.66, HBA 4, HBD 0, PSA 51.66, QED 0.67
Compound (SMILES): CN(Cc1ccccc1)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: UVYPNFHJJUENOI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.37, ALogP 5.52, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: SUZQBVBRBOXZOS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.4, ALogP 5.91, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: BXKKDJUEVYKLOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 746.68, ALogP 7.3, HBA 12, HBD 4, PSA 201.76, QED 0.12
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCCC1
InChIKey: YUPUKCAGRWWJHY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.31, ALogP 4.49, HBA 4, HBD 0, PSA 51.66, QED 0.82
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1Cc2ccccc2C1
InChIKey: PXTJWGNBMUJFGB-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 400.36, ALogP 5.41, HBA 4, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)-c1ccccc1C2)c1c(O)c2ccccc2oc1=O
InChIKey: VMHSLUQIXCLGPO-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.51, ALogP 6.06, HBA 6, HBD 2, PSA 100.88, QED 0.29
Compound (SMILES): COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIKey: CMEFNVYVKZNNGL-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.42, ALogP 4.5, HBA 7, HBD 2, PSA 110.11, QED 0.39
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCc2ccccc21
InChIKey: GKQKOVPXRRKPFI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.36, ALogP 5.45, HBA 4, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: AMQVHASIFJZFOS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.84, ALogP 5.14, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCOCC1
InChIKey: JEDDDOZKQJDNDH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.31, ALogP 3.72, HBA 5, HBD 0, PSA 60.89, QED 0.83
Compound (SMILES): O=c1oc2ccccc2c(O)c1C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: GGWIGGMSOWGWLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 412.4, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.42
Compound (SMILES): CC1CN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC(C)O1
InChIKey: XYXBFIVPSRFTFH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 396.37, ALogP 4.5, HBA 5, HBD 0, PSA 60.89, QED 0.76
Compound (SMILES): COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)ccc1O
InChIKey: SSUJVYSOEKAFBV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 458.42, ALogP 4.21, HBA 8, HBD 3, PSA 130.34, QED 0.34
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCCCC1
InChIKey: PWTSFLUGJNLKKD-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 366.34, ALogP 4.88, HBA 4, HBD 0, PSA 51.66, QED 0.78
Compound (SMILES): O=C1OC2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)C(c3c(O)c4ccccc4oc3=O)C12
InChIKey: YLBOFBHNQGLFGS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.43, ALogP 4.05, HBA 8, HBD 1, PSA 116.18, QED 0.32
Compound (SMILES): Nc1cc(=O)oc2ccccc12
InChIKey: AHZAKFLOHIRCDU-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 161.16, ALogP 1.38, HBA 3, HBD 1, PSA 56.23, QED 0.59
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCc2ccccc2C1
InChIKey: PBSHEWQCFOUJCY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.38, ALogP 5.45, HBA 4, HBD 0, PSA 51.66, QED 0.57
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCCc2ccc(C(F)(F)F)cc21
InChIKey: SYHMQRMYCGFSDO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.38, ALogP 6.86, HBA 4, HBD 0, PSA 51.66, QED 0.38
Compound (SMILES): Cc1ccccc1N(C)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: XJBZKPAZOYCEFA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 402.37, ALogP 5.84, HBA 4, HBD 0, PSA 51.66, QED 0.55
Compound (SMILES): Cc1cccc(N(C)C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1
InChIKey: YSYILNVKBYZTCI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.37, ALogP 5.84, HBA 4, HBD 0, PSA 51.66, QED 0.55
Compound (SMILES): Cc1ccc(N(C)C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1
InChIKey: QYRHBSXLYHHYOQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 402.37, ALogP 5.84, HBA 4, HBD 0, PSA 51.66, QED 0.55
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1ccccc1Cl
InChIKey: QKHLSHIWFRFHDV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.79, ALogP 6.18, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1cccc(Cl)c1
InChIKey: AAMQCUQQLINFHV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.79, ALogP 6.18, HBA 4, HBD 0, PSA 51.66, QED 0.5