lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NCc2ccc(CNc3ccc(OC)cc3)cc2)cc1
InChIKey: WCCHVYYZOCJPRL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 348.45, ALogP 4.93, HBA 4, HBD 2, PSA 42.52, QED 0.61
Compound (SMILES): Cc1ccc(NCc2ccc(CNc3ccc(C)cc3)cc2)cc1
InChIKey: VLEDCMKRDIDZMJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 316.45, ALogP 5.53, HBA 2, HBD 2, PSA 24.06, QED 0.62
Compound (SMILES): CCc1ccc(NCc2ccc(CNc3ccc(CC)cc3)cc2)cc1
InChIKey: MDNMMSIRZVACNT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.5, ALogP 6.04, HBA 2, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): Fc1cccc(NCc2ccc(CNc3cccc(F)c3)cc2)c1
InChIKey: MRVJNVVKCFKIKW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 324.37, ALogP 5.19, HBA 2, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(NCc2ccc(CNc3cccc([N+](=O)[O-])c3)cc2)c1
InChIKey: SFQVHBJWVVSXHK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.39, ALogP 4.73, HBA 6, HBD 2, PSA 110.34, QED 0.43
Compound (SMILES): COc1cccc(NCc2ccc(CNc3cccc(OC)c3)cc2)c1
InChIKey: SXDOGZYSINLLPH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.45, ALogP 4.93, HBA 4, HBD 2, PSA 42.52, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(NCc2ccc(CNc3cccc(C(F)(F)F)c3)cc2)c1
InChIKey: ZWOQEAXADLBUFD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.39, ALogP 6.95, HBA 2, HBD 2, PSA 24.06, QED 0.42
Compound (SMILES): Fc1ccccc1NCc1ccc(CNc2ccccc2F)cc1
InChIKey: HXNHJZYVVQMGNN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 324.37, ALogP 5.19, HBA 2, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: KTJPQARCGMQAIV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 586.55, ALogP 5.26, HBA 5, HBD 2, PSA 90.56, QED 0.28
Compound (SMILES): COc1ccccc1NCc1ccc(CNc2ccccc2OC)cc1
InChIKey: WNFNQMUNWPRXKU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.45, ALogP 4.93, HBA 4, HBD 2, PSA 42.52, QED 0.61
Compound (SMILES): c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1
InChIKey: KBVFRXIGQQRMEF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of biotinylated TN14003 from CXCR4 in MDA-MB-231 cells
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 290.37, ALogP 3.7, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: HUFDTAOWQFDPCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 517.66, ALogP 3.95, HBA 5, HBD 2, PSA 90.56, QED 0.35
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: LCDMIYWQGJMRDQ-RUZDIDTESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 531.68, ALogP 3.99, HBA 5, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: LCDMIYWQGJMRDQ-VWLOTQADSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 531.68, ALogP 3.99, HBA 5, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: WCQVAWSYBDYEEQ-AREMUKBSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 545.71, ALogP 4.34, HBA 5, HBD 2, PSA 90.56, QED 0.29
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)N(C)[C@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: WCQVAWSYBDYEEQ-SANMLTNESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 545.71, ALogP 4.34, HBA 5, HBD 2, PSA 90.56, QED 0.29
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccs3)nc2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIKey: BMFCBMKPLCOORV-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 551.74, ALogP 4.4, HBA 6, HBD 2, PSA 90.56, QED 0.29
Compound (SMILES): COc1ccc(-c2[nH]c(-c3cccs3)nc2CCNS(=O)(=O)N(C)[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: OERKAHBQXWNXSP-OAQYLSRUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 620.63, ALogP 5.7, HBA 6, HBD 2, PSA 90.56, QED 0.22
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)CCc2ccccc2)cc1
InChIKey: FGWKZYSXJPDHSP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 351.53, ALogP 5.56, HBA 2, HBD 0, PSA 20.31, QED 0.37
Compound (SMILES): CCN([C@@H]1CCN(C(C)(C)c2ccccc2)C1)S(=O)(=O)NCCc1nc(-c2cccs2)[nH]c1-c1ccc(OC)cc1
InChIKey: KRUUPTAWGRLNOD-RUZDIDTESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of rabbit 15-lipoxygenase in presence of linoleic acid
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.82, ALogP 5.52, HBA 6, HBD 2, PSA 90.56, QED 0.23
Compound (SMILES): CCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1nc(-c2cccs2)[nH]c1-c1ccc(OC)cc1
InChIKey: YCOQGGMZWKBBGI-UIDYPRJRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 597.78, ALogP 5.49, HBA 6, HBD 2, PSA 90.56, QED 0.23
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)CCO)cc1
InChIKey: GWWLXQSKLVUJGE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 291.44, ALogP 3.31, HBA 3, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C(C)C)C(C)C)cc1
InChIKey: ZKWDUQIOLWFBHX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 317.52, ALogP 5.5, HBA 2, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN2CCOCC2)cc1
InChIKey: DRNLQHKMQJOYPM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 303.45, ALogP 3.71, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN2CCC(C(=O)OC)CC2)cc1
InChIKey: QESMLDAGHLHSQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.51, ALogP 4.27, HBA 4, HBD 0, PSA 46.61, QED 0.36
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(CCCC)CCCC)cc1
InChIKey: UMFRWWULZNWTFF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 345.57, ALogP 6.28, HBA 2, HBD 0, PSA 20.31, QED 0.28
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)C)cc1
InChIKey: KDBREDBLOZXWHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 261.41, ALogP 3.94, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)Cc2ccco2)cc1
InChIKey: LSYGPUMMLSCEHD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.47, ALogP 5.11, HBA 3, HBD 0, PSA 33.45, QED 0.42
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C2CCCCC2)C2CCCCC2)cc1
InChIKey: FHPXVWCDHBUVJE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 397.65, ALogP 7.35, HBA 2, HBD 0, PSA 20.31, QED 0.29
Compound (SMILES): CCCCCCc1ccc(C(=O)CCNCCC)cc1
InChIKey: IHAKHGFZWJHPER-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 275.44, ALogP 4.38, HBA 2, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): C=CC(=O)c1ccc(CCCCCC)cc1
InChIKey: IINHTEWASPUCMH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 216.32, ALogP 4.18, HBA 1, HBD 0, PSA 17.07, QED 0.38
Compound (SMILES): CCCCCCc1ccc(C(=O)/C=C\C(=O)O)cc1
InChIKey: HKEVTQICMJNUNY-QXMHVHEDSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 260.33, ALogP 3.63, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): C/C=C/C(=O)c1ccc(CCCCCCC)cc1
InChIKey: LCSOCUYXJADQCV-RUDMXATFSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 244.38, ALogP 4.96, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): C=C(C)C(=O)c1ccc(CCCCCCC)cc1
InChIKey: LFTHMBBMKKTEDY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 244.38, ALogP 4.96, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CCCCCCCc1ccc(C(=O)C=C(C)C)cc1
InChIKey: WERWZTKWQBWAQH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.4, ALogP 5.35, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): C/C=C(\C)C(=O)c1ccc(CCCCCCC)cc1
InChIKey: SURNDRIKMMAISD-PJQLUOCWSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.4, ALogP 5.35, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): CCCCCCCc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: IYQXHSFSCRDACY-OBGWFSINSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.45, ALogP 6.1, HBA 1, HBD 0, PSA 17.07, QED 0.31
Compound (SMILES): CCCCCCc1ccc(C(=O)CC)cc1
InChIKey: NRSLKKPSVPOIBM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 4.4, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): C=CC(=O)c1ccc(CCC)cc1
InChIKey: WPARPFKFBCLZLT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.24, ALogP 3.01, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): C=CC(=O)c1ccc(CCCC)cc1
InChIKey: XBEDEGIAIIRHMS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 188.27, ALogP 3.4, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): C=CC(=O)c1ccc(CCCCC)cc1
InChIKey: AEFUUKXMGFAFGE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 202.3, ALogP 3.79, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): C=CC(=O)c1ccc(CC(C)(C)C)cc1
InChIKey: ZAJXTSCVHIFDBB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 202.3, ALogP 3.64, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): C=CC(=O)c1ccc(CCCCCCC)cc1
InChIKey: WZQJNZZJSOSTIH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 230.35, ALogP 4.57, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): C=CC(=O)c1ccc(CCCCCCCC)cc1
InChIKey: GXBVBDUWTMDYAH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 244.38, ALogP 4.96, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): C=CC(=O)[C@H]1CC[C@H](CC(C)(C)C)CC1
InChIKey: RIQHEZVAIWATHX-HAQNSBGRSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 208.34, ALogP 3.98, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): C=CC(=O)Oc1ccc(CCC)cc1
InChIKey: UCAXSSLSIVOWFR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.24, ALogP 2.73, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): C=CC(=O)Oc1ccc(CCCCC)cc1
InChIKey: SJJQAOSPHOBWOG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.3, ALogP 3.51, HBA 2, HBD 0, PSA 26.3, QED 0.32
Compound (SMILES): C=CC(=O)Oc1ccccc1CCCCCC
InChIKey: MADYBBZSBQFZRP-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 232.32, ALogP 3.9, HBA 2, HBD 0, PSA 26.3, QED 0.31
Compound (SMILES): C=CC(=O)c1ccc(NC(=O)CCC)cc1
InChIKey: VZOOAXQUMUTSLY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.79, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CCCC(=O)Nc1cccc2c1CCCC2
InChIKey: PEHCVQFCZRTAQG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 217.31, ALogP 3.3, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: CIEDRKCFZMHQIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 2.46, HBA 4, HBD 1, PSA 80.67, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc(CCCCCC)cc1
InChIKey: PLZCRSIPFQILMX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 231.34, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCCCCCc1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIKey: OOWYMHDWBQTCOX-QXMHVHEDSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 275.35, ALogP 3.39, HBA 2, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): C/C=C/C(=O)Nc1ccc(CCCCCC)cc1
InChIKey: NIGSEPKOJYBKJC-XBXARRHUSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.37, ALogP 4.32, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCCCCCc1ccc(NC(=O)C=C(C)C)cc1
InChIKey: SEUIJTZOZOVAAV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.39, ALogP 4.71, HBA 1, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): CCCCCCc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: LCJIJNGNUXKGNQ-SAPNQHFASA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.44, ALogP 5.46, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): C=C(CC(=O)Nc1ccc(CCCCCC)cc1)C(=O)O
InChIKey: KDVFCGVJCOQNTK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)C(=O)c1ccccc1OC
InChIKey: PYDAJROJMZJKFS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): CCCCCCc1ccc(NC(=O)CCC(=O)O)cc1
InChIKey: SRDCUULDAZDTJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.36, ALogP 3.61, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): C#CC(=O)Nc1ccc(CCCCCC)cc1
InChIKey: SYSHNOJOKWQTRL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 229.32, ALogP 3.38, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)C(=O)c2ccc(OCC)cc2)cc1
InChIKey: MINRQLDDFIBLCI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.34, ALogP 3.55, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): C#CC(=O)Oc1ccc(CCCCCC)cc1
InChIKey: IAEVDNHEIHTNJR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 230.31, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): CCCCCCc1ccc(C(=O)CCl)cc1
InChIKey: NRDFSKDVRCHYDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 238.76, ALogP 4.23, HBA 1, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YRKNWVLBLGRGRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): CCCCCCc1ccc(C(=O)CF)cc1
InChIKey: WVXBETPXOHTEOO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.3, ALogP 3.96, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CCCCCCc1ccc(C(=O)CCBr)cc1
InChIKey: IKJXBCMGQCDIDG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 297.24, ALogP 4.78, HBA 1, HBD 0, PSA 17.07, QED 0.38
Compound (SMILES): CCCCCCc1ccc(C(=O)CCCBr)cc1
InChIKey: HJYBMOSUOSJUFC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.26, ALogP 5.17, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): CCCCCCc1ccc(C(=O)C2CO2)cc1
InChIKey: MHFYINHLDHITER-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 232.32, ALogP 3.39, HBA 2, HBD 0, PSA 29.6, QED 0.41
Compound (SMILES): Cc1cc(C)c(C(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIKey: WCDCASRNSNBIFI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 4.6, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(C(=O)C1CCCCC1)C1CCCCC1
InChIKey: ZWDFMOMBVDVEHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 222.33, ALogP 3.29, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=C1Cc2ccccc2C1=O
InChIKey: WFFZGYRTVIPBFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 146.14, ALogP 0.99, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): O=C1C(=O)c2cccc3cccc1c23
InChIKey: AFPRJLBZLPBTPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 182.18, ALogP 2.22, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): O=C1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23
InChIKey: HKNXJYVCBQHLBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 272.17, ALogP 2.04, HBA 6, HBD 0, PSA 120.42, QED 0.47
Compound (SMILES): O=C1C(=O)N2CCCc3cccc1c32
InChIKey: KNEFHXSZIJKTPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 187.2, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C1C(=O)c2cccc3c2N(CCC3)C1=O
InChIKey: LOGJHKARPDLIGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.21, ALogP 0.73, HBA 3, HBD 0, PSA 54.45, QED 0.6
Compound (SMILES): O=C1C(=O)c2c3ccccc3cc3cccc1c23
InChIKey: YAIBDWAANBTYIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.44
Compound (SMILES): O=C1C(=O)c2cccnc2-c2ncccc21
InChIKey: KCALAFIVPCAXJI-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  13136 nM (pChEMBL 4.881999969482422)
Descriptors: MW 210.19, ALogP 1.52, HBA 4, HBD 0, PSA 59.92, QED 0.62
Compound (SMILES): O=C1C(=O)c2sccc2-c2ccsc21
InChIKey: MOUQKENTDKBOQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 220.27, ALogP 2.86, HBA 4, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): O=C1C(=O)c2ccccc2CCc2ccccc21
InChIKey: FBFVXHNJGVOZPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1
InChIKey: ZWPODTIRGFOENJ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)-mediated demethylation activity using 15-mer ssRNA with CUUGUCA(m6A)CAGCAGA sequence as substrate by reverse phase high-performance liquid chromatography
Measurement: IC50 = 27790 nM (pChEMBL 4.559999942779541)
Descriptors: MW 241.25, ALogP 2.81, HBA 3, HBD 2, PSA 62.32, QED 0.64
Compound (SMILES): CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: ICKMASVVMCGZLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 541.51, ALogP 4.73, HBA 3, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(I)cc(I)c1O
InChIKey: RIDKPYWFXYZRSJ-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 mins by fluorometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 499.47, ALogP 4.51, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: OLQWKYOEBUBVRX-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 572.69, ALogP 3.72, HBA 8, HBD 1, PSA 104.97, QED 0.36
Compound (SMILES): O=C(CCc1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIKey: TUCHRHOVXUFQLY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.36, ALogP 4.11, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)Nc1ccccc1C(=O)O
InChIKey: CAYOKBAXZPGNTO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.4, ALogP 4.62, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=C(CCc1ccc(-c2ccccn2)cc1)Nc1ccccc1C(=O)O
InChIKey: KEWCUKDYRDSPHI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.39, ALogP 4.02, HBA 3, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cn2)cc1)Nc1ccccc1C(=O)O
InChIKey: DBUJQGWODKTTNM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.39, ALogP 3.72, HBA 4, HBD 3, PSA 99.52, QED 0.62
Compound (SMILES): Nc1ccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)nc1
InChIKey: CYWKDOPVYWTNHO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.4, ALogP 3.6, HBA 4, HBD 3, PSA 105.31, QED 0.62
Compound (SMILES): Cc1noc(C)c1-c1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: AMTVLHYWYMXOAF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.4, ALogP 4.23, HBA 4, HBD 2, PSA 92.43, QED 0.68
Compound (SMILES): O=C(CCc1ccc(-c2ccc[nH]2)cc1)Nc1ccccc1C(=O)O
InChIKey: LOXIIFXEHPKKJK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 334.38, ALogP 3.95, HBA 2, HBD 3, PSA 82.19, QED 0.64
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2Cl)s1)Nc1ccccc1C(=O)O
InChIKey: OYILCMCDPLSAFM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.87, ALogP 5.04, HBA 4, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): O=C(CCc1cnc(-c2ccc(O)cc2Cl)s1)Nc1ccccc1C(=O)O
InChIKey: OLXPXHFQDBIPDV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.86, ALogP 4.44, HBA 5, HBD 3, PSA 99.52, QED 0.57
Compound (SMILES): Cc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIKey: JKDSYBSOELYDQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.39, ALogP 3.16, HBA 5, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1ccccc1C(=O)O
InChIKey: GRGWIIOJSGTREV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 353.33, ALogP 2.71, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): O=C(CCc1nnc(-c2ccc(O)cc2)o1)Nc1ccccc1C(=O)O
InChIKey: KFOWXNJOAUAKBU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 353.33, ALogP 2.71, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): O=C(CCc1cnc(-n2cc(O)cn2)s1)Nc1ccccc1C(=O)O
InChIKey: CBQCLKNVINQXIV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.38, ALogP 2.3, HBA 7, HBD 3, PSA 117.34, QED 0.62
Compound (SMILES): O=C(CCc1cnc(-c2ccc(O)cn2)s1)Nc1ccccc1C(=O)O
InChIKey: UCPLOJQSGKDIKF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 369.4, ALogP 3.18, HBA 6, HBD 3, PSA 112.41, QED 0.62
Compound (SMILES): O=C(CCc1ncc(-c2ccc(O)cn2)s1)Nc1ccccc1C(=O)O
InChIKey: OEBJSJTWLHQHSH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 369.4, ALogP 3.18, HBA 6, HBD 3, PSA 112.41, QED 0.62
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)C2=O
InChIKey: YALQNWIYMBHEMW-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 566.66, ALogP 4.49, HBA 8, HBD 1, PSA 97.13, QED 0.31
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)Nc1ccccc1C(=O)O
InChIKey: MUXOCPKISVWAGB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.32, ALogP 2.11, HBA 7, HBD 3, PSA 138.44, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: LXAASMXDKITPJA-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 538.6, ALogP 4.02, HBA 7, HBD 2, PSA 108.13, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(I)cc(I)c1O
InChIKey: RPAFPHJGGPLITA-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 mins by fluorometric analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 483.02, ALogP 3.99, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: IGQQDBCXUBUFTM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.84, ALogP 4.98, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: DHISSSXEEMPPQB-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 537.62, ALogP 3.42, HBA 7, HBD 2, PSA 113.92, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(I)cc(I)c1O
InChIKey: RNHXQTWGVSBLIB-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 mins by fluorometric analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 543.92, ALogP 4.62, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
InChIKey: DGQKRQOCJFODHN-OIHVMPBRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 2037.47
Compound (SMILES): CNC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)C2=O
InChIKey: KXKURQAXASTNBV-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 551.65, ALogP 3.68, HBA 7, HBD 2, PSA 99.93, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C(=O)N(C)C)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: WLBWFTGACLTMDU-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 565.67, ALogP 4.02, HBA 7, HBD 1, PSA 91.14, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: HSEWIGIEWJQWBI-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 519.61, ALogP 4.19, HBA 7, HBD 1, PSA 94.62, QED 0.41
Compound (SMILES): COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)CN(Cc2ccccc2)CC3)c1
InChIKey: WYKPIIHJWKLHAU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.52, ALogP 3.89, HBA 6, HBD 0, PSA 56.47, QED 0.41
Compound (SMILES): COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)CNCC3)c1
InChIKey: NXSSPLARRIFWOG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.4, ALogP 1.98, HBA 6, HBD 1, PSA 65.26, QED 0.73
Compound (SMILES): COc1ccc(-n2nc(NC(=O)OC(C)(C)C)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: ZGFNARQDWZHFIU-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 609.73, ALogP 5.66, HBA 8, HBD 2, PSA 109.16, QED 0.28