lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CC(C)c1ccc(O)c(=O)cc1
InChIKey: WKEWHSLZDDZONF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Competitive inhibition of tyrosinase in human G-361 cells incubated for 10 mins measured for 2 hrs by MBTH-based spectrophotometry
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 164.2, ALogP 1.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1Br
InChIKey: UHCVEGWROAMUIK-VBIMLKNSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.22, ALogP 3.34, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3c(O)ccc4ccccc34)c2)c1-c1ccccc1
InChIKey: ZVBBHIJHPAUAJY-XAHDOWKMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 668.72, ALogP 5.74, HBA 13, HBD 3, PSA 204.11, QED 0.1
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3ccc(O)cc3)c2)c1-c1ccccc1
InChIKey: XQIPHDFBSIMLKC-NVQSTNCTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 618.66, ALogP 4.59, HBA 13, HBD 3, PSA 204.11, QED 0.12
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(C)=O)C(C)=O)c2)c1-c1ccccc1
InChIKey: KYWMOFHTUPLELW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.66, ALogP 2.41, HBA 14, HBD 3, PSA 217.69, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(\C(C)=O)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: XPTKRUAPMUPOHI-JWHWKPFMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 686.73, ALogP 3.71, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(=O)c3ccccc3)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: BHZPYWAXMFSBDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 748.8, ALogP 5, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: ALGAPFGAIHDCTQ-YRRMYEEHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 716.76, ALogP 3.68, HBA 15, HBD 3, PSA 226.92, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(C)=O
InChIKey: PMZLKZPZQZYRDP-AJBULDERSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 654.69, ALogP 2.39, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: IUCTWWGACJISNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 684.71, ALogP 2.36, HBA 16, HBD 3, PSA 236.15, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(/C(C)=O)C(=O)OC(C)(C)C)c2)c1-c1ccccc1
InChIKey: FXEZJYUGERELLE-HWIUFGAZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 682.74, ALogP 3.17, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc3c2cc(C)n3CC(C)=O)c1-c1ccccc1
InChIKey: SXHIGFDZDJWQOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 607.67, ALogP 3.32, HBA 12, HBD 2, PSA 181.16, QED 0.19
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: CKVHJJWMNSGPNV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.3, ALogP 1.78, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)nn1)c1ccccc1
InChIKey: VCNVMISVNZEGJQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.83, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CN)c2c1
InChIKey: CAHOMULUOHSWPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 176.22, ALogP 1.64, HBA 2, HBD 2, PSA 51.04, QED 0.73
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: CEFGJNUXJKJGOT-HFASVGIHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.206 nM (pChEMBL 9.6899995803833)
Descriptors: MW 609.7, ALogP 3.18, HBA 8, HBD 2, PSA 134.71, QED 0.32
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: LESUDGJHFBNKCK-IARZGTGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 622.77, ALogP 4.06, HBA 8, HBD 2, PSA 129.14, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: KNSOPCJWGSGBNJ-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.252 nM (pChEMBL 9.600000381469727)
Descriptors: MW 595.72, ALogP 2.94, HBA 7, HBD 3, PSA 136.48, QED 0.28
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2O)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: BHZVXGQKLUTAIX-VCTRFXNDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 7.36 nM (pChEMBL 8.130000114440918)
Descriptors: MW 596.71, ALogP 2.73, HBA 8, HBD 4, PSA 162.5, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3O)C(=O)O2)cc1
InChIKey: DTBLIWHZWJCLRI-OYFGVDPJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 611.72, ALogP 3.16, HBA 8, HBD 3, PSA 145.71, QED 0.27
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2C(F)(F)F)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: KKIXEOQJMNNYCW-ITHJLQSDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.136 nM (pChEMBL 9.869999885559082)
Descriptors: MW 648.7, ALogP 4.05, HBA 7, HBD 3, PSA 142.27, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3C(F)(F)F)C(=O)O2)cc1
InChIKey: WGIZCCKWJUXCEF-MKYKQAKUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 663.72, ALogP 4.47, HBA 7, HBD 2, PSA 125.48, QED 0.28
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2C(F)(F)F)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: GAVZBRMEEHYQKR-JDBUMTGOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.142 nM (pChEMBL 9.850000381469727)
Descriptors: MW 677.7, ALogP 4.19, HBA 8, HBD 2, PSA 134.71, QED 0.29
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2C(F)(F)F)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: SUZKCQNSPAUJHD-MKYKQAKUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.235 nM (pChEMBL 9.630000114440918)
Descriptors: MW 663.72, ALogP 3.96, HBA 7, HBD 3, PSA 136.48, QED 0.25
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2F)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: LGKNDIMWPBFDOA-ITHJLQSDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.385 nM (pChEMBL 9.40999984741211)
Descriptors: MW 616.69, ALogP 3.31, HBA 7, HBD 3, PSA 142.27, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)cc3F)C(=O)O2)cc1
InChIKey: KFZGCSKGOKXPQB-MKYKQAKUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 631.7, ALogP 3.73, HBA 7, HBD 2, PSA 125.48, QED 0.29
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2F)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: DWQRKTJUGPARMI-JDBUMTGOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.347 nM (pChEMBL 9.460000038146973)
Descriptors: MW 645.68, ALogP 3.45, HBA 8, HBD 2, PSA 134.71, QED 0.31
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2F)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: YOTWKRYLENGSIU-ITHJLQSDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 658.75, ALogP 4.34, HBA 8, HBD 2, PSA 129.14, QED 0.23
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2F)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: KXAKQGQZBFRDFK-MKYKQAKUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.212 nM (pChEMBL 9.670000076293945)
Descriptors: MW 631.7, ALogP 3.22, HBA 7, HBD 3, PSA 136.48, QED 0.26
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WXROPDAOPXHFJI-IARZGTGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.448 nM (pChEMBL 9.350000381469727)
Descriptors: MW 598.7, ALogP 3.17, HBA 7, HBD 3, PSA 142.27, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1
InChIKey: GMALRSAWQFVPEL-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.128 nM (pChEMBL 9.890000343322754)
Descriptors: MW 613.71, ALogP 3.59, HBA 7, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: INKJYFKIENSFOH-HFASVGIHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.167 nM (pChEMBL 9.779999732971191)
Descriptors: MW 627.69, ALogP 3.31, HBA 8, HBD 2, PSA 134.71, QED 0.31
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: DSLAQTPTITUJNL-IARZGTGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.133 nM (pChEMBL 9.880000114440918)
Descriptors: MW 640.76, ALogP 4.2, HBA 8, HBD 2, PSA 129.14, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: DRIIRUBMJVZAQF-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.207 nM (pChEMBL 9.680000305175781)
Descriptors: MW 613.71, ALogP 3.08, HBA 7, HBD 3, PSA 136.48, QED 0.27
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3)OC2=O)cc1
InChIKey: JSPPJHFKGFDDQA-JBOQNHBVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 664.81, ALogP 4.26, HBA 9, HBD 2, PSA 146.21, QED 0.2
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(CO)cc3)OC2=O)cc1
InChIKey: JXIFOTQPWSDEQR-YPKYBTACSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.317 nM (pChEMBL 9.5)
Descriptors: MW 637.76, ALogP 3.14, HBA 8, HBD 3, PSA 153.55, QED 0.23
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(F)c2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: FJQNHERPSRTGMZ-IARZGTGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 640.76, ALogP 4.2, HBA 8, HBD 2, PSA 129.14, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(F)c2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: IEIWSGOGOILZTJ-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.319 nM (pChEMBL 9.5)
Descriptors: MW 613.71, ALogP 3.08, HBA 7, HBD 3, PSA 136.48, QED 0.27
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: DZPMGADHWWVFAU-IARZGTGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.232 nM (pChEMBL 9.630000114440918)
Descriptors: MW 658.75, ALogP 4.34, HBA 8, HBD 2, PSA 129.14, QED 0.23
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: YLUWFXBGQPOTGC-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 631.7, ALogP 3.22, HBA 7, HBD 3, PSA 136.48, QED 0.26
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: IQHLOQZCAAQZNY-IARZGTGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 690.77, ALogP 5.08, HBA 8, HBD 2, PSA 129.14, QED 0.21
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: WQTPGRVDJMZMSU-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.196 nM (pChEMBL 9.710000038146973)
Descriptors: MW 663.72, ALogP 3.96, HBA 7, HBD 3, PSA 136.48, QED 0.25
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: JGKKWHCUSZWOED-IARZGTGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 664.7, ALogP 3.93, HBA 8, HBD 3, PSA 151.5, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(OC(F)(F)F)c3)C(=O)O2)cc1
InChIKey: OYWVILQVKCPXQG-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 679.71, ALogP 4.35, HBA 8, HBD 2, PSA 134.71, QED 0.26
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: XJJCSLLWXDVQCT-HFASVGIHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.239 nM (pChEMBL 9.619999885559082)
Descriptors: MW 693.7, ALogP 4.07, HBA 9, HBD 2, PSA 143.94, QED 0.27
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: SDEUBCIDKLDRAJ-IARZGTGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 706.77, ALogP 4.96, HBA 9, HBD 2, PSA 138.37, QED 0.2
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: KIKKLLJJUFPGJF-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.286 nM (pChEMBL 9.539999961853027)
Descriptors: MW 679.71, ALogP 3.84, HBA 8, HBD 3, PSA 145.71, QED 0.23
Compound (SMILES): CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3)OC2=O)c1
InChIKey: ZUNOGVQFJXOFAO-JBOQNHBVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 664.81, ALogP 4.26, HBA 9, HBD 2, PSA 146.21, QED 0.2
Compound (SMILES): CC(=O)c1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(CO)cc3)OC2=O)c1
InChIKey: HYYGTIRCPLISGZ-YPKYBTACSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.236 nM (pChEMBL 9.630000114440918)
Descriptors: MW 637.76, ALogP 3.14, HBA 8, HBD 3, PSA 153.55, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(S(C)(=O)=O)c3)C(=O)O2)cc1
InChIKey: VRSZQZBCURLPDK-JBOQNHBVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 673.81, ALogP 2.86, HBA 9, HBD 2, PSA 159.62, QED 0.26
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: GHXLKBYGQUFVHA-DURBRWELSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 687.79, ALogP 2.58, HBA 10, HBD 2, PSA 168.85, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1
InChIKey: BUQAWVPYAZTGHI-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.136 nM (pChEMBL 9.869999885559082)
Descriptors: MW 640.72, ALogP 3.36, HBA 9, HBD 2, PSA 168.62, QED 0.2
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc([N+](=O)[O-])c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: HZDIYODKZVODMK-HFASVGIHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.117 nM (pChEMBL 9.930000305175781)
Descriptors: MW 654.7, ALogP 3.08, HBA 10, HBD 2, PSA 177.85, QED 0.21
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc([N+](=O)[O-])c2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: FYQJHOOWGOLSBV-IARZGTGTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 667.77, ALogP 3.97, HBA 10, HBD 2, PSA 172.28, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(N)c3)C(=O)O2)cc1
InChIKey: OFNCFSBPAWRJCQ-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 610.73, ALogP 3.04, HBA 8, HBD 3, PSA 151.5, QED 0.25
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(N)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: JSWAUXZZOOWLHH-HFASVGIHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.113 nM (pChEMBL 9.949999809265137)
Descriptors: MW 624.72, ALogP 2.76, HBA 9, HBD 3, PSA 160.73, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(NC(C)=O)c3)C(=O)O2)cc1
InChIKey: HEADQRPOZLZZRR-YPKYBTACSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 652.77, ALogP 3.41, HBA 8, HBD 3, PSA 154.58, QED 0.24
Compound (SMILES): CC(=O)Nc1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1
InChIKey: XNAQSWXXXWRKFZ-QXIHQKPUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 666.75, ALogP 3.13, HBA 9, HBD 3, PSA 163.81, QED 0.25
Compound (SMILES): COC(=O)Nc1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)OC2=O)c1
InChIKey: FRCJHWGIWFZPAD-JBOQNHBVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.163 nM (pChEMBL 9.789999961853027)
Descriptors: MW 668.77, ALogP 3.63, HBA 9, HBD 3, PSA 163.81, QED 0.23
Compound (SMILES): COC(=O)Nc1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC2=O)c1
InChIKey: RXGXHZLEIRQJLM-DURBRWELSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.289 nM (pChEMBL 9.539999961853027)
Descriptors: MW 682.75, ALogP 3.35, HBA 10, HBD 3, PSA 173.04, QED 0.24
Compound (SMILES): COC(=O)Nc1cccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3)OC2=O)c1
InChIKey: SISZLRUUEJYQNM-NHKHRBQYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease by FRET
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 695.82, ALogP 4.24, HBA 10, HBD 3, PSA 167.47, QED 0.19
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3cccc(F)c23)C1
InChIKey: XOEYYOYWTDHCHM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCN)c1
InChIKey: DTZKWWOYTUJCTB-JQWIXIFHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCCO)c1
InChIKey: YFBFHCSFFUIQNR-AAEUAGOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 28540 nM (pChEMBL 4.539999961853027)
Descriptors: MW 264.37, ALogP 0.07, HBA 5, HBD 4, PSA 83.2, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): C=CCc1ccccc1O[C@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-LLVKDONJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): C=CCc1ccccc1O[C@@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-NSHDSACASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1C
InChIKey: WRCYEDJLNSBZHE-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 289.72, ALogP 1.98, HBA 4, HBD 1, PSA 59.79, QED 0.74
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3F)[nH]c2cc(=O)n1C
InChIKey: SJZNHPLAJCICKZ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 273.27, ALogP 1.47, HBA 4, HBD 1, PSA 59.79, QED 0.73
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3cccc(Br)c23)C1
InChIKey: FUAOKZJIRVPWQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 307.23, ALogP 4.13, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: LRSVJJWABVMKRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCN)c1.Cl
InChIKey: TWSALPPQAVFZNS-JGAZGGJJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): Cc1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
InChIKey: OKXYKSQQZLCBJK-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 512.62, ALogP 5.2, HBA 7, HBD 1, PSA 78.24, QED 0.35
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: KESJHBITHJMSMQ-SFTDATJTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 516.58, ALogP 5.03, HBA 7, HBD 1, PSA 78.24, QED 0.35
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(Cl)c1
InChIKey: KRHBVAWBKLCFPR-SFTDATJTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 533.04, ALogP 5.55, HBA 7, HBD 1, PSA 78.24, QED 0.32
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(Br)c1
InChIKey: RTBIPFUMKDXETP-SFTDATJTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 577.49, ALogP 5.66, HBA 7, HBD 1, PSA 78.24, QED 0.29
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(C(F)(F)F)c1
InChIKey: FRBQGDYIANBVIV-SFTDATJTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 566.59, ALogP 5.91, HBA 7, HBD 1, PSA 78.24, QED 0.29
Compound (SMILES): CN(C)c1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
InChIKey: UFZTXENTOJCMRS-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 541.66, ALogP 4.96, HBA 8, HBD 1, PSA 81.48, QED 0.33
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)cc1F
InChIKey: ZCAZCAFBWFZPCU-SFTDATJTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 516.58, ALogP 5.03, HBA 7, HBD 1, PSA 78.24, QED 0.35
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)cc1C(F)(F)F
InChIKey: FVDQTDWBXKAMSI-SFTDATJTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.59, ALogP 5.91, HBA 7, HBD 1, PSA 78.24, QED 0.29
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c2ccccc12
InChIKey: FFURISGHTWLMMF-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 548.65, ALogP 6.05, HBA 7, HBD 1, PSA 78.24, QED 0.29
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1F
InChIKey: XXUPDWIGWMMESL-OALUTQOASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)cc1F
InChIKey: GOECJKFZTREFBV-OALUTQOASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: JCJSAFZMXVQVBR-PMACEKPBSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1c(F)cc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)cc1F
InChIKey: BVVMYZVXLZHYKF-PMACEKPBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1c(F)c(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1F
InChIKey: DIWBFIPASCHOPF-IRXDYDNUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 570.55, ALogP 5.45, HBA 7, HBD 1, PSA 78.24, QED 0.22
Compound (SMILES): CN1C[C@@H]2C[C@H]1CC2c1cc(F)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
InChIKey: TUDBQXAJQWDULL-GGGSXUAESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 515.6, ALogP 5.95, HBA 6, HBD 1, PSA 75, QED 0.31
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c5[nH]ncc45)c(-c4ccncc4)nn23)cc1
InChIKey: OKZWPEYBUNXJRT-VXKWHMMOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 516.58, ALogP 5.03, HBA 7, HBD 1, PSA 78.24, QED 0.35
Compound (SMILES): Cc1cc(N2C[C@@H]3C[C@H]2CN3C)ccc1-c1ccnc2c(-c3ccc(F)c4[nH]ncc34)c(-c3ccncc3)nn12
InChIKey: GTMBWPYOKDFCNH-VXKWHMMOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 530.61, ALogP 5.34, HBA 7, HBD 1, PSA 78.24, QED 0.33
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: FEQYKRPKYRMPLO-PMACEKPBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4ccc(F)c5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: IOXPBXUNYNTKQK-OALUTQOASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 552.56, ALogP 5.31, HBA 7, HBD 1, PSA 78.24, QED 0.32
Compound (SMILES): CN1C[C@@H]2CC[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)cc1
InChIKey: DHOHJHINZMGEQL-ZEQRLZLVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 512.62, ALogP 5.28, HBA 7, HBD 1, PSA 78.24, QED 0.35
Compound (SMILES): CN1C[C@@H]2CC[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: AULMPUHJUBFVEB-VXKWHMMOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 530.61, ALogP 5.42, HBA 7, HBD 1, PSA 78.24, QED 0.33
Compound (SMILES): Fc1cc(CN2C[C@@H]3C[C@H]2CO3)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
InChIKey: UEMMXLHHQNSAQG-SFTDATJTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.57, ALogP 5.11, HBA 7, HBD 1, PSA 84.23, QED 0.34
Compound (SMILES): Fc1cc(CN2C[C@H]3C[C@@H]2CO3)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
InChIKey: UEMMXLHHQNSAQG-NHCUHLMSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 517.57, ALogP 5.11, HBA 7, HBD 1, PSA 84.23, QED 0.34
Compound (SMILES): c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(CN5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c2cn[nH]c2c1
InChIKey: IATPYRUMNQKRDI-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 498.59, ALogP 4.55, HBA 7, HBD 2, PSA 87.03, QED 0.36
Compound (SMILES): Fc1cc(CN2C3COCC2COC3)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
InChIKey: GXFJFRRQODZUEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 547.59, ALogP 4.74, HBA 8, HBD 1, PSA 93.46, QED 0.33
Compound (SMILES): CCN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: DVDIKQQQXLCKGK-SFTDATJTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 548.6, ALogP 5.56, HBA 7, HBD 1, PSA 78.24, QED 0.3
Compound (SMILES): CC(C)N1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: CCHFOHLBWJLTBI-VXKWHMMOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 562.63, ALogP 5.95, HBA 7, HBD 1, PSA 78.24, QED 0.28
Compound (SMILES): CC(C)CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: KXODPPGRRVGQDI-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 576.66, ALogP 6.2, HBA 7, HBD 1, PSA 78.24, QED 0.25
Compound (SMILES): Fc1cc(N2C[C@@H]3C[C@H]2CN3C2CCC2)cc(F)c1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
InChIKey: KTBSGJWSNJQXQG-GOTSBHOMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 < 0.32 nM (pChEMBL 9.494999885559082)
Descriptors: MW 574.64, ALogP 6.1, HBA 7, HBD 1, PSA 78.24, QED 0.27
Compound (SMILES): CC1S/C(=N/N=C/CCSc2ccccc2)NC1=O
InChIKey: FBSCVBCPHIPPEZ-RIYZIHGNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 293.42, ALogP 2.76, HBA 5, HBD 1, PSA 53.82, QED 0.39
Compound (SMILES): CN1C2CCC1CC(N1C(=O)Cc3ccccc31)C2
InChIKey: STKNDKXDHHJNSE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.35, ALogP 2.2, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1C2CCCC1CC(N1C(=O)Cc3ccccc31)C2
InChIKey: GIDZCNCCCWFCIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 270.38, ALogP 2.59, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(CNS(C)(=O)=O)c1ccc(C(C)(C)C)cc1
InChIKey: IMGWNMAKEWLAFL-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Inhibition of GluR4 expressed in HEK293 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 269.41, ALogP 2.64, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CC(Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5HT1A receptor
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@@H](Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-SNVBAGLBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5HT1A receptor
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): Cc1c2c(=O)n(C)[nH]c2cc(=O)n1C
InChIKey: PUJAVHPFFVDTNW-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 2175 nM (pChEMBL 5.659999847412109)
Descriptors: MW 193.21, ALogP -0.13, HBA 4, HBD 1, PSA 59.79, QED 0.63
Compound (SMILES): Cc1c2c(=O)n(-c3cccc(Cl)c3)[nH]c2cc(=O)n1C
InChIKey: MGDPZHRLRLDUKS-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 289.72, ALogP 1.98, HBA 4, HBD 1, PSA 59.79, QED 0.74
Compound (SMILES): Cc1c2c(=O)n(C)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: POESYHVFWKJJEZ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 270.29, ALogP 0.78, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3ccc(Cl)cc23)C1
InChIKey: DYOYYGBHMXEZCE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 262.78, ALogP 4.02, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3ccc(Br)cc23)C1
InChIKey: IOVINFXTGPGPQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 307.23, ALogP 4.13, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3cc(F)ccc23)C1
InChIKey: CGGMFFCJZMGDBV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3cc(Cl)ccc23)C1
InChIKey: ZCNBAFGOHQGOOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 262.78, ALogP 4.02, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): NC(=S)N/N=C/C=C/c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): O=C1Cc2ccccc2N1C1CC2CCCC(C1)N2
InChIKey: NUMWYRZZZMFSFJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 256.35, ALogP 2.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCOC(=O)N1C2C=C(c3cccnc3)CC1CCC2
InChIKey: IWLLRCCCQCQNMV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 3.25, HBA 3, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CCC2
InChIKey: APTUPAXCDMGCCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 214.31, ALogP 2.72, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Cl)ccc1OC
InChIKey: DKKQUUYFNCAKQG-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 296.8, ALogP 2.56, HBA 3, HBD 1, PSA 41.57, QED 0.91