lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COc1ccc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: DIMCFYCVDIHDGT-AFUMVMLFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.43, ALogP 3.32, HBA 7, HBD 1, PSA 103.01, QED 0.43
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccccc1C(=O)O
InChIKey: IFOSTEFURZGGGV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome aminopeptidase using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 284.27, ALogP 1.74, HBA 3, HBD 3, PSA 109.49, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1-c1nnc(-c2ccccc2)o1)c1ccccc1
InChIKey: YPQFXNOONSIQPQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 341.37, ALogP 4.66, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): CN1CCN(c2ncc3cc(Cl)ccc3n2)CC1
InChIKey: LDGNYEXMQRXXIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 262.74, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.79
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(O)c(O)c2)S1
InChIKey: QZHOVEUKVHJHAJ-YWEYNIOJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 expressed in Tdp1 knockout chicken DT40 cells using 5'-32P-labeled 5'-GATCTAAAAGACTT-pY-3' as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 253.3, ALogP 2.22, HBA 5, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(C(=O)O)cc2)S1
InChIKey: QYCZDJALECNZGD-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 expressed in Tdp1 knockout chicken DT40 cells using 5'-32P-labeled 5'-GATCTAAAAGACTT-pY-3' as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 265.31, ALogP 2.51, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc3[nH]ccc3c2)S1
InChIKey: GZEAMQWISZFSLB-POHAHGRESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 260.34, ALogP 3.29, HBA 3, HBD 2, PSA 44.89, QED 0.61
Compound (SMILES): O=C1NC(=S)/C(=C/c2cccc(O)c2O)S1
InChIKey: HZDSGCIWJYNRPM-DAXSKMNVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 253.3, ALogP 2.22, HBA 5, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(O)cc2O)S1
InChIKey: NKGRNXHBKJUSBO-BAQGIRSFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 expressed in Tdp1 knockout chicken DT40 cells using 5'-32P-labeled 5'-GATCTAAAAGACTT-pY-3' as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 253.3, ALogP 2.22, HBA 5, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): O=C1NC(=S)/C(=C/c2cc(O)ccc2O)S1
InChIKey: JSVMJPILVPWINI-YWEYNIOJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 expressed in Tdp1 knockout chicken DT40 cells using 5'-32P-labeled 5'-GATCTAAAAGACTT-pY-3' as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 253.3, ALogP 2.22, HBA 5, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(O)c(O)c2O)S1
InChIKey: AEYVPPVMCLJOGX-UTCJRWHESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 expressed in Tdp1 knockout chicken DT40 cells using 5'-32P-labeled 5'-GATCTAAAAGACTT-pY-3' as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 269.3, ALogP 1.93, HBA 6, HBD 4, PSA 89.79, QED 0.35
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(O)cc2)S1
InChIKey: IHUJBKQHRPGIFN-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 237.31, ALogP 2.52, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C1NC(=S)/C(=C/c2cccc(O)c2)S1
InChIKey: YSEBVVMOZDKRAL-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 237.31, ALogP 2.52, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccccc2O)S1
InChIKey: ORKCFVFHHZRUEZ-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 237.31, ALogP 2.52, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=S)ccc1O
InChIKey: OQAQIMBZEARFQK-UITAMQMPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 267.33, ALogP 2.53, HBA 5, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=S)cc(OC)c1O
InChIKey: XBLPLLJZXJFVLV-UITAMQMPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 297.36, ALogP 2.53, HBA 6, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccccc2C(=O)O)S1
InChIKey: MTSFYNDTJVHSSQ-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 265.31, ALogP 2.51, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): O=C1NC(=S)/C(=C/c2cccc(C(=O)O)c2)S1
InChIKey: UUFLBARTDSQQLO-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 265.32, ALogP 2.51, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(C(=O)[O-])cc2)S1.[Na+]
InChIKey: GHZKZBKALXTVIL-HGKIGUAWSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 expressed in Tdp1 knockout chicken DT40 cells using 5'-32P-labeled 5'-GATCTAAAAGACTT-pY-3' as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 265.31, ALogP 2.51, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccccc2C(=O)[O-])S1.[Na+]
InChIKey: OGKFZDLZCQBFDI-HGKIGUAWSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 265.31, ALogP 2.51, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): COC(=O)c1ccc(/C=C2\SC(=O)NC2=S)cc1
InChIKey: YQEWVSSEEWAWFP-TWGQIWQCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 expressed in Tdp1 knockout chicken DT40 cells using 5'-32P-labeled 5'-GATCTAAAAGACTT-pY-3' as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 279.34, ALogP 2.6, HBA 5, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): COC(=O)c1cccc(/C=C2\SC(=O)NC2=S)c1
InChIKey: WNARYTLGSKOBHA-TWGQIWQCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 279.34, ALogP 2.6, HBA 5, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc([N+](=O)[O-])cc2)S1
InChIKey: ADPLROBYTCRDQH-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 266.3, ALogP 2.72, HBA 5, HBD 1, PSA 72.24, QED 0.39
Compound (SMILES): N#Cc1ccc(/C=C2\SC(=O)NC2=S)cc1
InChIKey: UBJFFYYYSSVYDM-UITAMQMPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.32, ALogP 2.68, HBA 4, HBD 1, PSA 52.89, QED 0.61
Compound (SMILES): O=C1NC(=S)/C(=C/c2cccnc2)S1
InChIKey: HXLZPTSNMQTDAN-DAXSKMNVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 222.29, ALogP 2.21, HBA 4, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccncc2)S1
InChIKey: URJAQOHIAKIVRY-ALCCZGGFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 222.29, ALogP 2.21, HBA 4, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(-c3ccccc3)s2)S1
InChIKey: KKMBBTIZENIADR-WQLSENKSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 303.43, ALogP 4.54, HBA 4, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C1NC(=S)/C(=C/c2csc3ccccc23)S1
InChIKey: QCAHNVAFDQSWBE-YHYXMXQVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 277.4, ALogP 4.03, HBA 4, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(-c3nnn[nH]3)cc2)S1
InChIKey: DAENRNPHDSQFOC-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 289.35, ALogP 1.99, HBA 6, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccccc2S(=O)(=O)O)S1
InChIKey: APGMUJIYCDRJFI-ALCCZGGFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.37, ALogP 2.06, HBA 5, HBD 2, PSA 83.47, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)c1ccc(/C=C2\SC(=O)NC2=S)cc1
InChIKey: XUIQCKKBVMHSAO-XFXZXTDPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 357.39, ALogP 3.7, HBA 6, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): O=C1NC(=S)/C(=C/c2ccc(P(=O)(O)O)cc2)S1
InChIKey: VLKVMYBEIKOHEI-YVMONPNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 expressed in Tdp1 knockout chicken DT40 cells using 5'-32P-labeled 5'-GATCTAAAAGACTT-pY-3' as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 301.29, ALogP 1.61, HBA 4, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=S)NCc1ccccc1
InChIKey: LUTZHABJDHBKMM-RIYZIHGNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 310.38, ALogP 3.12, HBA 4, HBD 3, PSA 76.28, QED 0.35
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)O)cc1)C(N)=S
InChIKey: QDCJSUOEIHYNOM-WEVVVXLNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 232.26, ALogP 1.58, HBA 3, HBD 2, PSA 87.11, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)NC(=S)N1c1ccccc1
InChIKey: IYLXAOKJWRWHTO-WQLSENKSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 312.35, ALogP 2.36, HBA 4, HBD 3, PSA 72.8, QED 0.45
Compound (SMILES): O=C1NC(=S)N(Cc2ccccc2)/C1=C\c1ccc(O)c(O)c1
InChIKey: FYSHTIHNVJURMR-JYRVWZFOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-labeled 3'-phosphotyrosyl DNA substrate N14Y to 14-mer 5'-32P-labeled 3'-phosphate DNA product N14P after 15 mins by PAGE analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.38, ALogP 2.36, HBA 4, HBD 3, PSA 72.8, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(Cn2c3ccccc3c3ccccc32)cc1
InChIKey: CASUOFRPUDPLQN-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC10 (unknown origin) measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.36, ALogP 3.96, HBA 3, HBD 2, PSA 54.26, QED 0.44
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c2)cc1
InChIKey: OMRPSJCQMWFTDD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins by microplate reader analysis
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 465.51, ALogP 6.47, HBA 6, HBD 1, PSA 162.15, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c2)cc1
InChIKey: LEGXISJBNLDZHQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins by microplate reader analysis
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 507.6, ALogP 7.64, HBA 6, HBD 1, PSA 162.15, QED 0.09
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(C)cc(C)c2)cc1
InChIKey: ZRCPTLANZRIJED-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins by microplate reader analysis
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 397.52, ALogP 5.33, HBA 4, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): Cc1cc(C)cc(COc2ccc(NC(=O)CCCCCCC(=O)OC(C)(C)C)cc2)c1
InChIKey: ULYOMFCVYIJWTP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins by microplate reader analysis
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 439.6, ALogP 6.5, HBA 4, HBD 1, PSA 64.63, QED 0.32
Compound (SMILES): COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCCN=[N+]=[N-])cc2)cc(N=[N+]=[N-])c1
InChIKey: NAOJAOVLWAHYKJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 495.54, ALogP 6.35, HBA 7, HBD 1, PSA 171.38, QED 0.09
Compound (SMILES): COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCc3ccc(CN=[N+]=[N-])cc3)cc2)cc(N=[N+]=[N-])c1
InChIKey: RGBCEGOCWPBOJQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 571.64, ALogP 8.05, HBA 7, HBD 1, PSA 171.38, QED 0.06
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1cnn(Cc2cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c2)c1
InChIKey: GTUZYPVYDAPKOL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins by microplate reader analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 439.48, ALogP 5.14, HBA 7, HBD 1, PSA 170.74, QED 0.15
Compound (SMILES): COC(=O)CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)c3cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c3)cc2)on1
InChIKey: UJJNVBONZUGNNK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubated for 5 mins followed by substrate addition measured after 25 mins by microplate reader analysis
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 545.56, ALogP 6.2, HBA 8, HBD 2, PSA 208.05, QED 0.08
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorometric assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC[C@]1(c2ccccc2)OCC[C@H](CCNCc2ccccc2)O1
InChIKey: HSDJKXKQVVQRKG-SFTDATJTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 325.45, ALogP 4.23, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CCC[C@]1(c2ccccc2)OCC[C@H](CCNCc2ccccc2)O1
InChIKey: HFZOBSUDNHIYLN-VXKWHMMOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 339.48, ALogP 4.62, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CCC[C@@]1(c2ccccc2)OCC[C@@H](CCNCc2ccccc2)O1
InChIKey: HFZOBSUDNHIYLN-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 339.48, ALogP 4.62, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: DCHJMXBGNPORHN-OUTSHDOLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.79, ALogP 3.69, HBA 5, HBD 2, PSA 122.89, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(N2CCNCC2)nc(-c2ccccc2)n1
InChIKey: BSZHKFDXIOGISY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1
Measurement: EC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 493.6, ALogP 4.48, HBA 8, HBD 2, PSA 95.93, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(N2CCOCC2)nc(-c2ccccc2)n1
InChIKey: WCVPZKRIDPBEKR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1
Measurement: EC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 494.58, ALogP 4.9, HBA 8, HBD 1, PSA 93.13, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(NC[C@@H](O)CO)nc(-c2ccccc2)n1
InChIKey: XHMFULNWSDFEFH-QGZVFWFLSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1
Measurement: EC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 498.57, ALogP 3.83, HBA 9, HBD 4, PSA 133.15, QED 0.25
Compound (SMILES): O=C(Nc1nccs1)c1cccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc12
InChIKey: BWJUPIMOAWVLFJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of SIRT1
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 388.37, ALogP 4.96, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CCOC(=O)CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: ZPHWSTHBADVSGT-NRFANRHFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 469.54, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.24
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccc2ccccc12
InChIKey: QPTGWITYTSXRJB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.32, ALogP 1.75, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: LTQOVAYKWJIIQN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 577.69, ALogP 3.43, HBA 7, HBD 3, PSA 110.85, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3c(OCC(O)CN(CCCCCN)C(=O)N4CCC(C5CCN(C(=O)C67CC8CC(CC(C8)C6)C7)CC5)CC4)cccc32)cc1
InChIKey: VGDKLKXVJAECRM-UHFFFAOYSA-N
Target: Mediator of RNA polymerase II transcription subunit 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULK4
Assay: Binding affinity to Sur2
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 802.09, ALogP 6.64, HBA 8, HBD 2, PSA 138.41, QED 0.17
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)s1
InChIKey: AFYZTZHCJDEWBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.46, ALogP 1.28, HBA 6, HBD 3, PSA 127.07, QED 0.7
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)OC23CC4CC(CC(C4)C2)C3)s1
InChIKey: UZRLAHZXKNJMGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 358.45, ALogP 1.7, HBA 7, HBD 2, PSA 124.27, QED 0.79
Compound (SMILES): O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NC12CC3CC(CC(C3)C1)C2
InChIKey: XWORIPUWULNBFL-NYHIWRMDSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism of NBD-glucosylceramide
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.56, ALogP 0.39, HBA 6, HBD 5, PSA 113.26, QED 0.37
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C[C@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: GRHLVEDNKGFBSH-RLRSSTJJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR expressed in COS7 cells assessed as reduction in 1,25-dihydroxyvitamin D3-induced transcriptional activity by transient transcription assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.83, ALogP 7.68, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C[C@@H]1CN(CCCCOc2ccn(-c3ccc(Cl)c(Cl)c3)n2)C[C@H](C)O1
InChIKey: NWFCYGKUUJSQBC-GASCZTMLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 398.33, ALogP 4.45, HBA 5, HBD 0, PSA 39.52, QED 0.65
Compound (SMILES): CCN(CC)CCCCOc1ccn(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: NWRIDVFHFNJXNR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 356.3, ALogP 4.68, HBA 4, HBD 0, PSA 30.29, QED 0.61
Compound (SMILES): CN(CCCCOc1ccn(-c2ccc(Cl)c(Cl)c2)n1)Cc1ccccc1
InChIKey: PMTPMNLAVJRCSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.34, ALogP 5.47, HBA 4, HBD 0, PSA 30.29, QED 0.44
Compound (SMILES): COCCN(C)CCCCOc1ccn(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: WXPMREWEDTUEDC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 372.3, ALogP 3.92, HBA 5, HBD 0, PSA 39.52, QED 0.59
Compound (SMILES): Clc1ccc(-n2ccc(OCCOCCN3CCCCC3)n2)cc1Cl
InChIKey: AILGBBRMXHWWAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 384.31, ALogP 4.06, HBA 5, HBD 0, PSA 39.52, QED 0.64
Compound (SMILES): O=S(=O)(CCN1CCOCC1)OCCOc1ccn(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: NZTJMDJCAJOQKE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.34, ALogP 2.24, HBA 8, HBD 0, PSA 82.89, QED 0.43
Compound (SMILES): OC(COc1ccn(-c2ccc(Cl)c(Cl)c2)n1)CN1CCOCC1
InChIKey: NMQPZCLURQSRFP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.25, ALogP 2.25, HBA 6, HBD 1, PSA 59.75, QED 0.84
Compound (SMILES): CN1CCN(CC(O)COc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: MEPYQUAPJWBMJH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 385.3, ALogP 2.17, HBA 6, HBD 1, PSA 53.76, QED 0.83
Compound (SMILES): Clc1ccc(-n2ccc(OCCN3CCCCCC3)n2)cc1Cl
InChIKey: WHJIAAIKDYFQQA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.28, ALogP 4.43, HBA 4, HBD 0, PSA 30.29, QED 0.8
Compound (SMILES): CC1CCN(CCOc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: WHPYENGTZBLIKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.28, ALogP 4.29, HBA 4, HBD 0, PSA 30.29, QED 0.8
Compound (SMILES): CC(=O)C1CCN(CCOc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: VLUCTGXHNZESMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch clamp assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.29, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): CC(C)c1cc(OCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: FDCUMMFFJKZKJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 384.31, ALogP 4.01, HBA 5, HBD 0, PSA 39.52, QED 0.75
Compound (SMILES): Clc1ccc(-n2nc(OCCN3CCOCC3)cc2-c2ccccc2)cc1Cl
InChIKey: UFMLSFNIQLSGBU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 418.32, ALogP 4.56, HBA 5, HBD 0, PSA 39.52, QED 0.59
Compound (SMILES): Cc1cc(OCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: XGRBKTASRZCJDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.28, ALogP 3.59, HBA 5, HBD 0, PSA 39.52, QED 0.73
Compound (SMILES): Cc1cc(OCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: CKFICICIBJLUOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 354.28, ALogP 4.35, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): Cc1cc(OCCCN2CCN(C)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: WZRGRJFCSUGMBM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 383.32, ALogP 3.5, HBA 5, HBD 0, PSA 33.53, QED 0.72
Compound (SMILES): Clc1ccc(-n2ccc(OCCCN3CCOCC3)n2)cc1Cl
InChIKey: YACRZYIQUBCSTQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 356.25, ALogP 3.28, HBA 5, HBD 0, PSA 39.52, QED 0.75
Compound (SMILES): Clc1ccc(-n2ccc(OCCCN3CCCCC3)n2)cc1Cl
InChIKey: OCLGDDRKWUPSAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 354.28, ALogP 4.43, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CN1CCN(CCCOc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: MJMOQWXPFHTRIE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 369.3, ALogP 3.2, HBA 5, HBD 0, PSA 33.53, QED 0.73
Compound (SMILES): Cc1cc(OCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: BJADKWSRAOXZQM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 384.31, ALogP 3.98, HBA 5, HBD 0, PSA 39.52, QED 0.68
Compound (SMILES): Cc1cc(OCCCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: LUAPJOUYJPEKMR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 368.31, ALogP 4.74, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): Cc1cc(OCCCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: XKEZHFHUXSUJGC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.34, ALogP 5.13, HBA 4, HBD 0, PSA 30.29, QED 0.62
Compound (SMILES): Cc1cc(OCCCCN2CCC(c3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: PKBREWIOYKTNBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.43, ALogP 6.53, HBA 4, HBD 0, PSA 30.29, QED 0.36
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: HLAPBHGJHLAYSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch clamp assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.25, ALogP 3.2, HBA 5, HBD 0, PSA 39.52, QED 0.82
Compound (SMILES): Cc1cc(OCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: SVRATFOTJLMBDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 340.25, ALogP 3.96, HBA 4, HBD 0, PSA 30.29, QED 0.83
Compound (SMILES): Cc1cc(OCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: XKGSRQAKFXSURB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 354.28, ALogP 4.35, HBA 4, HBD 0, PSA 30.29, QED 0.8
Compound (SMILES): Cc1cc(OCCN2CCCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: SBOBFPYNUQBMFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 368.31, ALogP 4.74, HBA 4, HBD 0, PSA 30.29, QED 0.76
Compound (SMILES): Cc1cc(OCCN2CCC(C)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: JIVRCGZMNKXPEB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 368.31, ALogP 4.6, HBA 4, HBD 0, PSA 30.29, QED 0.77
Compound (SMILES): Cc1cc(OCCN2CCC(n3cnc4cccnc43)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: JUIHLROADBKASM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.39, ALogP 4.95, HBA 7, HBD 0, PSA 61, QED 0.4
Compound (SMILES): Cc1cc(OCCN2CCN(C)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: HZJLMGJUIYTSMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch clamp assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 369.3, ALogP 3.11, HBA 5, HBD 0, PSA 33.53, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(CCOc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: QIDBLHIQPFHHSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch clamp assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 427.33, ALogP 3.64, HBA 6, HBD 0, PSA 59.83, QED 0.7
Compound (SMILES): Cc1cc(OCCN2CCN(c3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: QTQONWQMPDQYQI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 431.37, ALogP 4.69, HBA 5, HBD 0, PSA 33.53, QED 0.57
Compound (SMILES): CCN(CC)CCOc1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: IZCFYFTZCBGMLV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 342.27, ALogP 4.21, HBA 4, HBD 0, PSA 30.29, QED 0.76
Compound (SMILES): Cc1cc(OCCNC2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: KOTNWYCQGHEGPV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 368.31, ALogP 4.79, HBA 4, HBD 1, PSA 39.08, QED 0.75
Compound (SMILES): Cc1cc(OCCn2ccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: ABXFIBVLIGBXTL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 337.21, ALogP 3.76, HBA 5, HBD 0, PSA 44.87, QED 0.71
Compound (SMILES): Clc1ccc(-n2ccc(OCCN3CCOCC3)n2)cc1Cl
InChIKey: XAQPFZYOGVVUAR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 342.23, ALogP 2.89, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): Clc1ccc(-n2ccc(OCCN3CCCC3)n2)cc1Cl
InChIKey: WZWRZEMDVNTYDE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.23, ALogP 3.65, HBA 4, HBD 0, PSA 30.29, QED 0.84
Compound (SMILES): Clc1ccc(-n2ccc(OCCN3CCCCC3)n2)cc1Cl
InChIKey: PUZILSCHNRFUBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 340.25, ALogP 4.04, HBA 4, HBD 0, PSA 30.29, QED 0.82
Compound (SMILES): NNC(=O)c1ccc(N)cc1
InChIKey: WPBZMCGPFHZRHJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human leukocyte MPO chlorinating activity using hydrogen peroxide as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 151.17, ALogP -0.13, HBA 3, HBD 3, PSA 81.14, QED 0.23
Compound (SMILES): CC(C)CN1C(=O)C2=NC=NC2=NC1=S
InChIKey: OPNWLAHHKIDKHQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 222.27, ALogP 0.65, HBA 4, HBD 0, PSA 57.39, QED 0.64
Compound (SMILES): CCC1=CCCc2cc(OC)ccc21
InChIKey: DMSOFGPGHKQYMB-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 188.27, ALogP 3.43, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): NC1=Nc2nc3ccccc3n2C(c2ccc(OCC(=O)O)cc2)N1
InChIKey: LGTIGIQJEPXFAO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human myeloperoxidase assessed as taurine chloramine production after 5 mins by spectrophotometry in presence of H2O2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.34, ALogP 1.6, HBA 7, HBD 3, PSA 114.76, QED 0.67