lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCSc1ccccc1)c1ccccc1Cl
InChIKey: NNWNQVMEKRJJMU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.8, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): COc1ccncc1S(N)(=O)=O
InChIKey: YLDUTJXETDRGDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 188.21, ALogP -0.26, HBA 4, HBD 1, PSA 82.28, QED 0.69
Compound (SMILES): CCOc1ccncc1S(N)(=O)=O
InChIKey: MQJPVIGZIDYFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 202.24, ALogP 0.13, HBA 4, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): N#Cc1ccc(Oc2ccncc2S(N)(=O)=O)cc1
InChIKey: SUYXGHCYAUOKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 275.29, ALogP 1.39, HBA 5, HBD 1, PSA 106.07, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1ccc(F)cc1
InChIKey: AJOXYVWAKWQVRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 268.27, ALogP 1.66, HBA 4, HBD 1, PSA 82.28, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1cccc2cccnc12
InChIKey: YEXUPIWQHCCQQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 301.33, ALogP 2.07, HBA 5, HBD 1, PSA 95.17, QED 0.8
Compound (SMILES): Cc1ccc2cccc(Oc3ccncc3S(N)(=O)=O)c2n1
InChIKey: LNNGPAKWWNABIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 315.35, ALogP 2.38, HBA 5, HBD 1, PSA 95.17, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1cccc[n+]1[O-]
InChIKey: DQAURQJZVIJAAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 283.33, ALogP 0.51, HBA 5, HBD 1, PSA 99.99, QED 0.65
Compound (SMILES): Cn1nnnc1Sc1ccncc1S(N)(=O)=O
InChIKey: QTDUQCQNDOKLDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 272.31, ALogP -0.6, HBA 8, HBD 1, PSA 116.65, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1nnns1
InChIKey: NBXXFQIMPOWTSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 275.34, ALogP 0.13, HBA 8, HBD 1, PSA 111.72, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: CVJNMVSJWKVRHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 368.42, ALogP 2.4, HBA 8, HBD 1, PSA 129.08, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1ccncc1S(N)(=O)=O
InChIKey: JYMNSJBFCKCLMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 346.42, ALogP -0.08, HBA 7, HBD 2, PSA 146.1, QED 0.79
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: GUNUJEHGUYLPRR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 290.75, ALogP 1.76, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: WKIKOLZQZBUNSZ-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 263.34, ALogP 3.33, HBA 3, HBD 1, PSA 51.27, QED 0.84
Compound (SMILES): CCCCCCCCOC(=O)c1ccc2c(c1)Nc1cc3ccccc3cc1N2
InChIKey: GFGUEPKKDUXTLB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 388.51, ALogP 7.16, HBA 4, HBD 2, PSA 50.36, QED 0.25
Compound (SMILES): CSc1ccncc1S(N)(=O)=O
InChIKey: PLOUCIVACOBALV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 204.28, ALogP 0.45, HBA 4, HBD 1, PSA 73.05, QED 0.71
Compound (SMILES): N#CCSc1ccncc1S(N)(=O)=O
InChIKey: JOIYJNZMYUXKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 229.29, ALogP 0.34, HBA 5, HBD 1, PSA 96.84, QED 0.75
Compound (SMILES): C#CCSc1ccncc1S(N)(=O)=O
InChIKey: DGLKDMDQEUWHSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 228.3, ALogP 0.45, HBA 4, HBD 1, PSA 73.05, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cnccc1SCc1ccccc1
InChIKey: FUJBJSOIYVUFSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 280.37, ALogP 2.02, HBA 4, HBD 1, PSA 73.05, QED 0.87
Compound (SMILES): NC(=O)CSc1ccncc1S(N)(=O)=O
InChIKey: GMEZLQXYYUCJAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 247.3, ALogP -0.69, HBA 5, HBD 2, PSA 116.14, QED 0.68
Compound (SMILES): C=CCNc1ccncc1S(N)(=O)=O
InChIKey: HYUSVYAJBKXAKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 213.26, ALogP 0.33, HBA 4, HBD 2, PSA 85.08, QED 0.71
Compound (SMILES): CC1CC=NN1c1ccncc1S(N)(=O)=O
InChIKey: LMKCKKHGIIIBOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 240.29, ALogP 0.31, HBA 5, HBD 1, PSA 88.65, QED 0.81
Compound (SMILES): CNNc1ccncc1S(N)(=O)=O
InChIKey: CKTSHDQZQGLANI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 202.24, ALogP -0.72, HBA 5, HBD 3, PSA 97.11, QED 0.56
Compound (SMILES): NNc1ccncc1S(N)(=O)=O
InChIKey: PTRSDYFZXIJRKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 188.21, ALogP -0.99, HBA 5, HBD 3, PSA 111.1, QED 0.41
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): N=C/C=N/c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: BSXYDTDHVOQHQJ-DSPHFGOZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.43, ALogP 4.6, HBA 5, HBD 3, PSA 91.33, QED 0.46
Compound (SMILES): CC(C)(C)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: YXQVTNNOZFLZBQ-SAPNQHFASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.44, ALogP 4.93, HBA 3, HBD 0, PSA 34.48, QED 0.8
Compound (SMILES): FC(F)(F)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: KENIMVNHLINACQ-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 332.32, ALogP 4.65, HBA 3, HBD 0, PSA 34.48, QED 0.82
Compound (SMILES): CNc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: FDQAMYIHTVCSCT-NTCAYCPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.37, ALogP 3.79, HBA 3, HBD 1, PSA 37.28, QED 0.93
Compound (SMILES): Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: JWWQXOCTMDBZHM-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.33, ALogP 3.45, HBA 3, HBD 1, PSA 45.48, QED 0.9
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: OJIVTDGHABSTCR-NTCAYCPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 278.36, ALogP 3.76, HBA 3, HBD 0, PSA 34.48, QED 0.86
Compound (SMILES): Cc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: XWPZUAXSZFPZNR-FOWTUZBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 262.36, ALogP 4.06, HBA 2, HBD 0, PSA 25.25, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ccncc2S(N)(=O)=O)cc1
InChIKey: NSQHBCSUZOLMBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 356.43, ALogP 0.03, HBA 6, HBD 3, PSA 145.24, QED 0.67
Compound (SMILES): N#Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O
InChIKey: CECJQYUBCZWVCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 444.91, ALogP 1.02, HBA 9, HBD 3, PSA 167.4, QED 0.58
Compound (SMILES): Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O
InChIKey: YHRMUQQDTYBGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 433.92, ALogP 1.46, HBA 8, HBD 3, PSA 143.61, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cnccc1NNC1=NS(=O)(=O)c2cnccc2S1
InChIKey: ZTZOBMFSGVVJCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 386.44, ALogP -0.11, HBA 9, HBD 3, PSA 156.5, QED 0.61
Compound (SMILES): O=c1c(Cc2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: XDUWQGKXCZPOKC-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.44, ALogP 5.05, HBA 4, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): CSc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: BUVHOWGFXDLNQI-NTCAYCPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.42, ALogP 4.47, HBA 3, HBD 0, PSA 25.25, QED 0.78
Compound (SMILES): N#Cc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: IMFMKQFYAXTXCA-LFIBNONCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 273.34, ALogP 3.62, HBA 3, HBD 0, PSA 49.04, QED 0.84
Compound (SMILES): CCCc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: KZOCSDWLDTZKQH-NBVRZTHBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.41, ALogP 4.7, HBA 2, HBD 0, PSA 25.25, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: OXRJBKSEDCVQDH-FOWTUZBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.37, ALogP 3.67, HBA 4, HBD 0, PSA 51.55, QED 0.64
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccc(N2CCOCC2)cc1
InChIKey: BKDVAXXUQNPSEL-OBGWFSINSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 333.44, ALogP 3.58, HBA 4, HBD 0, PSA 37.72, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: KHUUTHZSRXABAC-DTQAZKPQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 291.4, ALogP 3.81, HBA 3, HBD 0, PSA 28.49, QED 0.86
Compound (SMILES): FC(F)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: YHYVBVMTEIYNBP-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 314.33, ALogP 4.35, HBA 3, HBD 0, PSA 34.48, QED 0.84
Compound (SMILES): Clc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: FHRGULLOLMXEBK-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 282.77, ALogP 4.4, HBA 2, HBD 0, PSA 25.25, QED 0.8
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccc(-n2ccnn2)cc1
InChIKey: UUZZLBFXKOQGCB-DTQAZKPQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 315.38, ALogP 3.33, HBA 5, HBD 0, PSA 55.96, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: STRNCPXZQSLMFA-FOWTUZBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 305.38, ALogP 3.71, HBA 3, HBD 1, PSA 54.35, QED 0.94
Compound (SMILES): OCCN(CCO)c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: QIRLWTAHBKXZCC-OBGWFSINSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.45, ALogP 2.54, HBA 5, HBD 2, PSA 68.95, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: XGLKCQIBWCTWQG-SAPNQHFASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 348.45, ALogP 4.7, HBA 4, HBD 0, PSA 51.55, QED 0.6
Compound (SMILES): CC(=O)c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: KWABOXSSSFHEGZ-SFQUDFHCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.37, ALogP 3.95, HBA 3, HBD 0, PSA 42.32, QED 0.8
Compound (SMILES): CCCCOc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: ASLSPAXPBKVBEJ-OBGWFSINSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.44, ALogP 4.93, HBA 3, HBD 0, PSA 34.48, QED 0.71
Compound (SMILES): CC(=O)Oc1ccccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: LLNCFHKPOODUHN-FOWTUZBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 306.37, ALogP 3.67, HBA 4, HBD 0, PSA 51.55, QED 0.64
Compound (SMILES): FC(F)(F)Oc1ccccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: ZTNZXTMECRCVED-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 332.32, ALogP 4.65, HBA 3, HBD 0, PSA 34.48, QED 0.82
Compound (SMILES): FC(F)Oc1ccccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: WURFEEZTNHBTJW-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 314.33, ALogP 4.35, HBA 3, HBD 0, PSA 34.48, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)Oc1ccccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: KOYUVHDAZFFRRE-SAPNQHFASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 348.45, ALogP 4.7, HBA 4, HBD 0, PSA 51.55, QED 0.6
Compound (SMILES): CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)C(C)C(C(=O)N[C@H](C)c2ccccc2)=C(C)N1S(C)(=O)=O
InChIKey: SDVIJSYVKMOBBP-WJHNNCHLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 594.78, ALogP 3.16, HBA 6, HBD 4, PSA 127.84, QED 0.3
Compound (SMILES): CCC1C(C(=O)NC(C)c2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1
InChIKey: QHBMSDGVMGLBIY-HCVBKAHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 608.8, ALogP 3.55, HBA 6, HBD 4, PSA 127.84, QED 0.28
Compound (SMILES): CC1=C(C(=O)NOCc2ccccc2)C(C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C(C)N1S(C)(=O)=O
InChIKey: CNJOYBDRTQWXKI-JWGNHWIISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 596.75, ALogP 2.53, HBA 7, HBD 4, PSA 137.07, QED 0.26
Compound (SMILES): CCC1C(C(=O)NOCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1
InChIKey: DWZMIAYLKQUVFW-GUQXXGRISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 610.78, ALogP 2.92, HBA 7, HBD 4, PSA 137.07, QED 0.24
Compound (SMILES): CCCC1C(C(=O)NOCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1
InChIKey: AMLMIHYWWUTQAK-CVWZLOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 624.8, ALogP 3.31, HBA 7, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CC1=C(C(=O)NOCc2ccccc2)C(C(C)C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C(C)N1S(C)(=O)=O
InChIKey: ZVIDZRYPRXMIFU-POZJPKTBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 624.8, ALogP 3.17, HBA 7, HBD 4, PSA 137.07, QED 0.24
Compound (SMILES): CC1=C(C(=O)NOCc2ccccc2)C(c2ccccc2)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C(C)N1S(C)(=O)=O
InChIKey: APLQMRZTRIZQPN-ABKFLVSBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 658.82, ALogP 3.68, HBA 7, HBD 4, PSA 137.07, QED 0.19
Compound (SMILES): COC(=O)CN1C(C)=C(C(=O)NOCc2ccccc2)C(C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C1C
InChIKey: BXCHXBQOUXEKRO-WQUSIPDKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 590.72, ALogP 2.75, HBA 8, HBD 4, PSA 129.23, QED 0.2
Compound (SMILES): CCOC(=O)CN1C(C)=C(C(=O)NOCc2ccccc2)C(C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C1C
InChIKey: YTKRBAXKPYDSRW-HJADWECZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 604.75, ALogP 3.14, HBA 8, HBD 4, PSA 129.23, QED 0.18
Compound (SMILES): CC1=C(C(=O)NOCc2ccccc2)C(C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C(C)N1CC(=O)OC(C)C
InChIKey: AKIOKNCWTMXBTE-XSJQRQGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 618.78, ALogP 3.53, HBA 8, HBD 4, PSA 129.23, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CSc2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: WQKPRWBYNOIBTL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 389.93, ALogP 5.43, HBA 3, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): COc1cccc(/C=C2\CCCN=C2c2cccnc2)c1
InChIKey: LCPAGINWWFBDNO-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 278.36, ALogP 3.76, HBA 3, HBD 0, PSA 34.48, QED 0.86
Compound (SMILES): Oc1cccc(/C=C2\CCCN=C2c2cccnc2)c1
InChIKey: RBWQSVOJTYIYHU-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 264.33, ALogP 3.45, HBA 3, HBD 1, PSA 45.48, QED 0.9
Compound (SMILES): COc1ccc(CC2CCCN=C2c2cccnc2)c(OC)c1
InChIKey: ODLOPYOPLAYOCA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 310.4, ALogP 3.54, HBA 4, HBD 0, PSA 43.71, QED 0.85
Compound (SMILES): COc1cc(C(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: RQZUDQTVBSERMA-DDYURHBYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.48, ALogP 0.74, HBA 9, HBD 4, PSA 141.7, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC(C)C)c1
InChIKey: VFPRCSZVPGGWFP-SFQUDFHCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 336.44, ALogP 4.54, HBA 4, HBD 0, PSA 43.71, QED 0.8
Compound (SMILES): CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)C1C
InChIKey: AYTFEPLGCVRICQ-LTCITEBFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 511.66, ALogP 2.87, HBA 7, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(F)c2)C1C
InChIKey: LGSJTMUEVUBNRI-MDVVCPKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 565.69, ALogP 4.37, HBA 7, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CCCC1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1
InChIKey: LAQORKPJHRSUQQ-GDRMZMBQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 539.72, ALogP 3.65, HBA 7, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): CCCC1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1cccc(F)c1
InChIKey: LYLILSZAMXSWHD-YHCMTOLSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 593.74, ALogP 5.15, HBA 7, HBD 3, PSA 107.97, QED 0.26
Compound (SMILES): CCCC1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1cccc(OC)c1
InChIKey: ODSVUOPSLHETDS-CJZYSFCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 605.78, ALogP 5.02, HBA 8, HBD 3, PSA 117.2, QED 0.24
Compound (SMILES): CCCC1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: TYNIQBHKVGZKJG-XXWVNBFBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 619.8, ALogP 4.69, HBA 8, HBD 3, PSA 117.2, QED 0.23
Compound (SMILES): CC(=O)OCCCN1C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)C(C)C(C(=O)OCc2ccccc2)=C1C
InChIKey: MJTFMNRKYZIKMT-DFVJNAHYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 603.76, ALogP 4.02, HBA 8, HBD 3, PSA 117.2, QED 0.21
Compound (SMILES): CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)C(C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C
InChIKey: WNPBYOTXURQWEF-HJADWECZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 588.75, ALogP 3.16, HBA 7, HBD 3, PSA 111.21, QED 0.31
Compound (SMILES): CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)C(C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N1CCOCC1
InChIKey: PJFBTVXNTRSLPA-VHHLQSIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 630.79, ALogP 2.93, HBA 8, HBD 3, PSA 120.44, QED 0.29
Compound (SMILES): CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)C(C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C(C)C
InChIKey: CMNBTLFYHWUMQQ-VHHLQSIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 616.8, ALogP 3.94, HBA 7, HBD 3, PSA 111.21, QED 0.28
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=CN1CC(=O)OC(C)C
InChIKey: JADFFYUVUDGVFO-XSJQRQGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 589.73, ALogP 3.63, HBA 8, HBD 3, PSA 117.2, QED 0.29
Compound (SMILES): Cc1cc(Cc2cccc(C(Cc3cccc(CC(C)(C)C(C)C)c3)CC(C)C(C)(C)C)c2)ccc1C(C)C
InChIKey: XSAYELRMYSZAAI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.88, ALogP 11.33, HBA 0, HBD 0, PSA 0, QED 0.23
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)(F)F)c1)c1cccc(Oc2ccc(S)cc2)c1)C(F)(F)F
InChIKey: HRESTENUICGOKJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 553.47, ALogP 7.23, HBA 5, HBD 2, PSA 41.93, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): CCC(CC)Oc1cc(OC)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: CXIINIOUASRFIP-NBVRZTHBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 364.49, ALogP 5.32, HBA 4, HBD 0, PSA 43.71, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC(C)=O)c1
InChIKey: UYGOXHRDPOHUKD-LFIBNONCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.39, ALogP 3.68, HBA 5, HBD 0, PSA 60.78, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1
InChIKey: LTIOVKFOJFTNGQ-GHRIWEEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.45, ALogP 4.3, HBA 4, HBD 1, PSA 48.72, QED 0.89
Compound (SMILES): Cc1cc(O)cc(C)c1/C=C1\CCCN=C1c1cccnc1
InChIKey: AXGYUBQHSKZSSY-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.38, ALogP 4.07, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): Cc1cc(/C=C2\CCCN=C2c2cccnc2)cc(C)c1O
InChIKey: ZDBMHSQFMSDYEX-LFIBNONCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 292.38, ALogP 4.07, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): Cc1cc(C)c(/C=C2\CCCN=C2c2cccnc2)c(C)c1
InChIKey: AYMITJFCXCZNGK-SFQUDFHCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 290.41, ALogP 4.67, HBA 2, HBD 0, PSA 25.25, QED 0.79
Compound (SMILES): CC(=O)C1=C(C)N(CC(=O)OC(C)C)C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(F)c2)C1C
InChIKey: INANMIZMGODMAT-MDVVCPKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 551.66, ALogP 3.98, HBA 7, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2=CN(CC(=O)OC(C)C)C(C)=C(C(C)=O)C2C)c1
InChIKey: OCFFIGQYGKBNEY-CTIJWOEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 577.72, ALogP 3.52, HBA 8, HBD 3, PSA 117.2, QED 0.29
Compound (SMILES): CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)C(C)C(C(=O)OC(C)(C)C)=C1
InChIKey: UNWHHYUCVOOZLL-XUFZRAOVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 541.69, ALogP 2.84, HBA 8, HBD 3, PSA 117.2, QED 0.35
Compound (SMILES): CCCC1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C
InChIKey: KKEZYCVDBBSKPD-SCXVOSTRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 569.74, ALogP 3.62, HBA 8, HBD 3, PSA 117.2, QED 0.29
Compound (SMILES): CCCC1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(OC)c2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C
InChIKey: XMXITDLPCGBKLS-VICIGFPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 635.8, ALogP 4.99, HBA 9, HBD 3, PSA 126.43, QED 0.23
Compound (SMILES): CC(C)OC(=O)CN1C=C(C(=O)NC(C)c2ccccc2)C(C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C1
InChIKey: RZQUFKGAXOEZNP-JKNAEVGKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 588.75, ALogP 3.38, HBA 7, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CCCC1C(C(=O)NC(C)c2ccccc2)=CN(CC(=O)OC(C)C)C=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1
InChIKey: KKDBVMXUSPGZQN-ZFWQNNPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 616.8, ALogP 4.16, HBA 7, HBD 4, PSA 120, QED 0.21
Compound (SMILES): CCCC1C(C(=O)NC(C)c2ccccc2)=CN(CC(=O)OC(C)C)C=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1cccc(OC)c1
InChIKey: FGPAWXPJMYQIHY-XFABHIOCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with pCDNA-neo-SEAP-APP assessed as secreted alkaline phosphatase after cleavage of beta-site of APP by fluorescence assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 682.86, ALogP 5.52, HBA 8, HBD 4, PSA 129.23, QED 0.14
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: DZZQSMYRZGWURM-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.7, ALogP 4.88, HBA 6, HBD 4, PSA 110.77, QED 0.25
Compound (SMILES): COc1cc(OC)c(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: PIKIJMMZKAZXJV-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 338.41, ALogP 3.77, HBA 5, HBD 0, PSA 52.94, QED 0.83
Compound (SMILES): COc1cc(/C=C2\CCCN=C2c2cccnc2)cc(OC)c1OC
InChIKey: ACTQYQCVGKYIJO-XNTDXEJSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 338.41, ALogP 3.77, HBA 5, HBD 0, PSA 52.94, QED 0.83
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccc2c(c1)OCCO2
InChIKey: WSEVASQSSFMRBE-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 306.37, ALogP 3.52, HBA 4, HBD 0, PSA 43.71, QED 0.85
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccc2c(c1)OCO2
InChIKey: FRQDVFGAOKPUOR-NTEUORMPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 292.34, ALogP 3.48, HBA 4, HBD 0, PSA 43.71, QED 0.85
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccccc1
InChIKey: KRYNRVPZHUUTOR-NTCAYCPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 248.33, ALogP 3.75, HBA 2, HBD 0, PSA 25.25, QED 0.79
Compound (SMILES): O=C(NCCSCc1ccccc1)c1ccccc1
InChIKey: LLVRQLGBXXYQQX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.38, ALogP 3.35, HBA 2, HBD 1, PSA 29.1, QED 0.82