lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc(F)cc2F)C(=O)C1
InChIKey: NACRESAFFSQIIU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.2, ALogP 3.76, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccc(Br)cc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: KGNSOURCDMGICC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.68, ALogP 3.63, HBA 3, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCN(c2ccc(F)cc2F)C(=O)C1
InChIKey: VNEYCAAUOFFQMB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.75, ALogP 4.13, HBA 2, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): O=C1C(=O)N(c2ccc(F)cc2Cl)CCN1Cc1ccc(F)cc1Cl
InChIKey: GVBXBPLPSFMZRO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.2, ALogP 3.65, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C1C(=O)N(c2cccc3ncccc23)CCN1Cc1ccc(F)cc1Cl
InChIKey: VGBSODYPWAWUQB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.81, ALogP 3.4, HBA 3, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): O=C1C(=O)N(c2cncc3ccccc23)CCN1Cc1ccc(F)cc1Cl
InChIKey: ISSLZPIARQDMBZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.81, ALogP 3.4, HBA 3, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): Cc1cccc(C)c1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: WCVYQUIYVMVZQB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 360.82, ALogP 3.47, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=C1C(=O)N(c2ccccc2I)CCN1Cc1ccc(F)cc1Cl
InChIKey: RZQBEVUTHNVGQO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.66, ALogP 3.46, HBA 2, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): C[C@H]1CN(Cc2ccc(Cl)cc2Cl)C(=O)C(=O)N1c1ccccc1
InChIKey: ZVCZABPNHDBZBT-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.24, ALogP 3.76, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1cc(F)ccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: JKFQNZKNJHPNTK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.78, ALogP 3.3, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CN1C(=O)N(c2cn(C)cn2)C[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl
InChIKey: YVKQRAYJPQJIQQ-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.79, ALogP 1.91, HBA 4, HBD 1, PSA 70.47, QED 0.82
Compound (SMILES): CN1C(=O)N(c2nccn2C)C[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl
InChIKey: PJRRMBQLPLSYFZ-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.79, ALogP 1.91, HBA 4, HBD 1, PSA 70.47, QED 0.82
Compound (SMILES): CN1C(=O)N(c2ccnn2C)C[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl
InChIKey: JBKUUVTVGMZBNU-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.79, ALogP 1.91, HBA 4, HBD 1, PSA 70.47, QED 0.82
Compound (SMILES): CN1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2Cl)NC1=O
InChIKey: BIIWJFMOXVPBRO-VIFPVBQESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 335.71, ALogP 2, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CN1C[C@@H](C(=O)NCc2ccc(F)cc2Cl)NC1=O
InChIKey: WBQIZZZHVVLKNV-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.71, ALogP 1.12, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): COc1cccc(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)c1Cl
InChIKey: IMWBFACBSMDLLI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.23, ALogP 3.52, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CN1CCOc2cccc(N3CCN(Cc4ccc(F)cc4Cl)C(=O)C3=O)c21
InChIKey: HJSKQRPUQGSFIO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.84, ALogP 2.68, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): O=C1C(=O)N(c2ccccc2C(F)(F)F)CCN1Cc1ccc(F)cc1Cl
InChIKey: CRIKCFFBWDXSFL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.76, ALogP 3.87, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCN(c2cccc3ccccc23)C(=O)C1
InChIKey: JCJNUKZEKXIEGG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.28, ALogP 4.64, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1ccc(N2CCOCC2)cc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: CYRPQEAYVKUZFO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.89, ALogP 2.7, HBA 5, HBD 0, PSA 62.32, QED 0.66
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCN(c2cccc3ccccc23)C(=O)C1
InChIKey: FWWFHCSKVSQYPF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 432.83, ALogP 5, HBA 2, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): O=C1C(=O)N(c2ccccc2-c2ccccc2)CCN1Cc1ccc(F)cc1Cl
InChIKey: PKIKMTGUKXYJQS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 408.86, ALogP 4.52, HBA 2, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): Cc1c(Br)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: TWVVVARLHQOWJV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.69, ALogP 3.93, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): Cc1c(F)ccc(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)c1C
InChIKey: AZOKLOYDAJODNU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.81, ALogP 3.61, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CN1C(=O)N(CCN2CCOCC2)CC1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: UVRHNTQEWNNUFT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.87, ALogP 2.04, HBA 4, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): CC(C)c1ccccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O
InChIKey: KWMJUQLRHYSMHA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.85, ALogP 4.97, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CN1C(=O)N(CCN2CCOCC2)CC1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: TZSKZDWTNVVIBI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.32, ALogP 1.68, HBA 4, HBD 1, PSA 65.12, QED 0.77
Compound (SMILES): Cc1ccc(N2CCOCC2)cc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O
InChIKey: WMLCHRXDJXJNPV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.35, ALogP 3.63, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CN1C(=O)N(CCN2CCOCC2)CC1C(=O)NCc1ccc(F)cc1Cl
InChIKey: PJJGZJVUGQLFQY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.87, ALogP 1.16, HBA 4, HBD 1, PSA 65.12, QED 0.78
Compound (SMILES): CC(C)c1ccccc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1=O
InChIKey: VFVLBFALRVFPHW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 374.84, ALogP 4.09, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1Br
InChIKey: BARYTNPKFJRSOV-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.21, ALogP 2.08, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1c(F)cccc1Cl
InChIKey: RLRZPGMRIWKFMY-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.75, ALogP 2.11, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1C
InChIKey: ZOLYVZOMOOPULM-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.78, ALogP 2.28, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1c(C)cc(C)cc1C
InChIKey: ZPUKEWPDIGTVLO-HNNXBMFYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.39, ALogP 2.24, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1c(F)ccc(F)c1Cl
InChIKey: XRFXHMBJABBSAV-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.74, ALogP 2.25, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIKey: YMNOJCVLDDTECB-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 301.17, ALogP 2.23, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: WQKJWSALXUVEJU-APWZRJJASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.87, ALogP 3.58, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: UHDRUGJZRMKMQV-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.2, ALogP 2.62, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1C(F)(F)F
InChIKey: IEUBTQYUYPHSIV-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.3, ALogP 2.47, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(C)cc1C
InChIKey: HRJLYXRLJGBNTI-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.36, ALogP 1.93, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1c(C)cccc1Cl
InChIKey: BREZEOYXHXJAJA-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.78, ALogP 2.28, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1c(F)ccc(C)c1Cl
InChIKey: XUNBASMRFLUMQY-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 312.77, ALogP 2.41, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1c(Cl)ccc(C)c1F
InChIKey: CBEKAKXUKFANMX-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.77, ALogP 2.41, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(Cl)c1C
InChIKey: ZMMMMFKUDBCZCG-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 294.78, ALogP 2.28, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(F)c1F
InChIKey: ZXZPSRAWZPSXSG-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.29, ALogP 1.59, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1c(Cl)cccc1Cl
InChIKey: DADAFKYPCAFHGG-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.2, ALogP 2.62, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(C(F)(F)F)c1
InChIKey: IUPAVNFXFWHFEV-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.3, ALogP 2.47, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HTGXTSGEIYVMJH-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.75, ALogP 2.99, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: CMVNSKTYEHDHOI-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.31, ALogP 2.33, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(Br)cc1F
InChIKey: WWFLDOWFLYUESZ-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.2, ALogP 2.22, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1C
InChIKey: MTISYKINPHFBEC-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.34, ALogP 1.62, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl
InChIKey: WUEFEDIBGNIFJK-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.74, ALogP 2.25, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN1C(=O)OC[C@@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: IHXUAUQICBCLFY-LLVKDONJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 300.72, ALogP 1.94, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCN1C(=O)OC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: IHXUAUQICBCLFY-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 300.72, ALogP 1.94, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CC1(C(=O)NCc2ccc(Cl)cc2Cl)CCC(=O)N1C1CCC1
InChIKey: PBFYCOIJAOQYJO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.27, ALogP 3.54, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1F
InChIKey: USBRKWNEPKAILX-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.3, ALogP 2.47, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN1C(=O)CC[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIKey: MZOGOEBWSGJBQB-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.75, ALogP 2.11, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: QZVNQOLPLYWLHQ-GEPVFLLWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.1 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.57, ALogP 4.21, HBA 8, HBD 1, PSA 111.01, QED 0.34
Compound (SMILES): CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21
InChIKey: GDFGTRDCCWFXTG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.57, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.74
Compound (SMILES): O=C([O-])CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1.[Na+]
InChIKey: IFEJLMHZNQJGQU-SZXUFNIVSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.92, ALogP 3.2, HBA 5, HBD 4, PSA 107.22, QED 0.32
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey: RIQIJXOWVAHQES-BUXFCOQUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 713.14, ALogP 14.57, HBA 3, HBD 0, PSA 35.53, QED 0.07
Compound (SMILES): CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChIKey: AWMFUEJKWXESNL-JZBHMOKNSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-CALJPSDSSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of solubilized HMG-CoA reductase in rat liver.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
InChIKey: GECBBEABIDMGGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 372.55, ALogP 6.26, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CC(C)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIKey: ZSTCZWJCLIRCOJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor transfected in insect Sf9 cells by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O
InChIKey: ABBADGFSRBWENF-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 305.17, ALogP 3.88, HBA 3, HBD 1, PSA 67.81, QED 0.8
Compound (SMILES): Cc1nc2cc3nc(-c4cccs4)cnc3cc2n1C
InChIKey: ZGDACLBJJXLKJY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFR beta
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 280.36, ALogP 3.55, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Oc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12
InChIKey: QMBDONCHHMIWFJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of inactive form of IGF-1R (unknown origin) kinase domain incubated for 1 hr by [gamma-33P]ATP assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 328.34, ALogP 3.04, HBA 6, HBD 2, PSA 91.99, QED 0.52
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5
InChIKey: XNKCCCKFOQNXKV-ZRSCBOBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 651.79, ALogP 1.86, HBA 12, HBD 2, PSA 126.77, QED 0.13
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl
InChIKey: AFJRDFWMXUECEW-LBPRGKRZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.33, ALogP 3.89, HBA 5, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): Nc1ccc(-c2ccc3cc(OCCF)ccc3n2)cc1
InChIKey: ZGJOXECWZKCGBV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Competitive Binding Assay: For tau imaging probes other than THK-5105, binding to K18-ΔK280 aggregates was evaluated with a competitive binding test using [18F] THK-5105 as a radioactive competitor. In the binding test, [18F] THK-5105 (at a final concentration of 1.76 nM) and a tested compound (at final concentrations of from 0.1 to 1000 nM) coexisted in the reaction system, to which K18-ΔK280 aggregates (at a final concentration of 200 nM) was then added and the mixtures were incubated at room temperature for one hour. The radioactivity of [18F] THK-5105 binding to the aggregates was determined in a similar way as in the saturation binding test of THK-5105. The percentage of [18F] THK-5105 bonding in the absence of each tested compound was set to be 100%, and percentages of [18F] THK-5105 bonding at various concentrations of each of the tested compounds were determined.
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 282.32, ALogP 3.83, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2
InChIKey: JGLGOAQPUQITLD-OGAOHHHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 426.56, ALogP 4.78, HBA 3, HBD 2, PSA 71.92, QED 0.62
Compound (SMILES): Cc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: KVBPUONUZZVJFQ-ISLYRVAYSA-N
Target: P2Y purinoceptor 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPV8
Assay: Antagonist activity at human P2Y13
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 430.7, ALogP 3.49, HBA 9, HBD 3, PSA 184.81, QED 0.19
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN21
InChIKey: AIQMLBKBQCVDEY-OZRXBMAMSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VZSLDWKNYXFVNT-SOAFEQHCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 7 before substrate addition measured after 10 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCOC(c1ccc(Cl)cc1)C1CNC1
InChIKey: FWXVMQKDWPKVIN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: 5-HT transporter binding assay for evaluating binding of the compound to the serotonin transporter was carried out using human recombinant serotonin transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in HEK293 cells and radioisotope [3H]Imipramine (PerkinElmer).That is, the test drug, 2 nM [3H]Imipramine, serotonin transporter membrane (9 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 30 minutes at 27° C., the mixture was quickly passed through a Filtermat A glass fiber filter (PerkinElmer) pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 225.72, ALogP 2.64, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COC(c1ccc(Cl)c(Cl)c1)C1CNC1
InChIKey: QXCPNTPGHVWJSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: 5-HT transporter binding assay for evaluating binding of the compound to the serotonin transporter was carried out using human recombinant serotonin transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in HEK293 cells and radioisotope [3H]Imipramine (PerkinElmer).That is, the test drug, 2 nM [3H]Imipramine, serotonin transporter membrane (9 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 30 minutes at 27° C., the mixture was quickly passed through a Filtermat A glass fiber filter (PerkinElmer) pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 246.14, ALogP 2.9, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(C(OCc2ccccc2)C2CNC2)cc1
InChIKey: RHIUMSWZYGXPFR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: 5-HT transporter binding assay for evaluating binding of the compound to the serotonin transporter was carried out using human recombinant serotonin transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in HEK293 cells and radioisotope [3H]Imipramine (PerkinElmer).That is, the test drug, 2 nM [3H]Imipramine, serotonin transporter membrane (9 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 30 minutes at 27° C., the mixture was quickly passed through a Filtermat A glass fiber filter (PerkinElmer) pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 287.79, ALogP 3.82, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(O)c1ccccc1Oc1ccccc1
InChIKey: PKRSYEPBQPFNRB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 214.22, ALogP 3.18, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCC3CCCCC3)cc1n2CC1CCCCC1
InChIKey: NWWVNIWMOOTFSC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Radiometric Protein Kinase Assay: A radiometric protein kinase assay (33PanQinase Activity Assay) was used for measuring the kinase activity of DYRK1A protein kinase. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer (Boston, Mass., USA) in a 50 ul reaction volume. The reaction cocktail was pipetted in four steps in the following order: 20 ul of assay buffer (standard buffer); 5 ul of [gamma-33P]-ATP solution (in H2O); 5 ul of test compound (in 10% DMSO); 10 ul of substrate/10 ul of enzyme solution (premixed).The assay contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 uM Na-orthovanadate, 1.2 mM DTT, 50 ug/ml PEG20000, 1 uM [gamma-33P]-ATP (approx. 3x105 cpm per well), protein kinase, and substrate.For the determination of inhibitory profiles, DYRK1A protein kinase was used, which was purchased from Invitrogen Corporation. The kinase was expressed in 519 insect cells as human recombinant GST-fusion protein.
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 481.7, ALogP 7.98, HBA 2, HBD 0, PSA 18.04, QED 0.24
Compound (SMILES): Clc1ccc(C(Oc2ccccc2)C2CNC2)cc1
InChIKey: NCKCPBMYSKVDRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: 5-HT transporter binding assay for evaluating binding of the compound to the serotonin transporter was carried out using human recombinant serotonin transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in HEK293 cells and radioisotope [3H]Imipramine (PerkinElmer).That is, the test drug, 2 nM [3H]Imipramine, serotonin transporter membrane (9 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 30 minutes at 27° C., the mixture was quickly passed through a Filtermat A glass fiber filter (PerkinElmer) pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 273.76, ALogP 3.68, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(C(Oc2ccccc2)C2CNC2)cc1Cl
InChIKey: AUFQHHZWHFPPAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: 5-HT transporter binding assay for evaluating binding of the compound to the serotonin transporter was carried out using human recombinant serotonin transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in HEK293 cells and radioisotope [3H]Imipramine (PerkinElmer).That is, the test drug, 2 nM [3H]Imipramine, serotonin transporter membrane (9 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 30 minutes at 27° C., the mixture was quickly passed through a Filtermat A glass fiber filter (PerkinElmer) pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 308.21, ALogP 4.33, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): c1ccc(COC(c2ccccc2)C2CNC2)cc1
InChIKey: CBNMGJGDVBRKGG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: 5-HT transporter binding assay for evaluating binding of the compound to the serotonin transporter was carried out using human recombinant serotonin transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in HEK293 cells and radioisotope [3H]Imipramine (PerkinElmer).That is, the test drug, 2 nM [3H]Imipramine, serotonin transporter membrane (9 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 30 minutes at 27° C., the mixture was quickly passed through a Filtermat A glass fiber filter (PerkinElmer) pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 253.35, ALogP 3.16, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1
InChIKey: BRLRIFFHVZNKFH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Radiometric Protein Kinase Assay: A radiometric protein kinase assay (33PanQinase Activity Assay) was used for measuring the kinase activity of DYRK1A protein kinase. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer (Boston, Mass., USA) in a 50 ul reaction volume. The reaction cocktail was pipetted in four steps in the following order: 20 ul of assay buffer (standard buffer); 5 ul of [gamma-33P]-ATP solution (in H2O); 5 ul of test compound (in 10% DMSO); 10 ul of substrate/10 ul of enzyme solution (premixed).The assay contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 uM Na-orthovanadate, 1.2 mM DTT, 50 ug/ml PEG20000, 1 uM [gamma-33P]-ATP (approx. 3x105 cpm per well), protein kinase, and substrate.For the determination of inhibitory profiles, DYRK1A protein kinase was used, which was purchased from Invitrogen Corporation. The kinase was expressed in 519 insect cells as human recombinant GST-fusion protein.
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 469.61, ALogP 7.07, HBA 2, HBD 0, PSA 18.04, QED 0.23
Compound (SMILES): CCOC(c1ccc(Cl)c(Cl)c1)C1CNC1
InChIKey: BTTOTVJMLUUAJV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: 5-HT transporter binding assay for evaluating binding of the compound to the serotonin transporter was carried out using human recombinant serotonin transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in HEK293 cells and radioisotope [3H]Imipramine (PerkinElmer).That is, the test drug, 2 nM [3H]Imipramine, serotonin transporter membrane (9 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 30 minutes at 27° C., the mixture was quickly passed through a Filtermat A glass fiber filter (PerkinElmer) pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 260.16, ALogP 3.29, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COC(c1ccc(Cl)cc1)C1CNC1
InChIKey: ATIFLIBBENKCKM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: 5-HT transporter binding assay for evaluating binding of the compound to the serotonin transporter was carried out using human recombinant serotonin transporter membrane (PerkinElmer Life and Analytical Sciences, USA) expressed in HEK293 cells and radioisotope [3H]Imipramine (PerkinElmer).That is, the test drug, 2 nM [3H]Imipramine, serotonin transporter membrane (9 ug/well), 120 mM NaCl and 50 mM Tris-HCl buffer (pH 7.4) containing 5 mM KCl were added to obtain a reaction mixture with a final volume of 0.25 ml. After incubation for 30 minutes at 27° C., the mixture was quickly passed through a Filtermat A glass fiber filter (PerkinElmer) pre-soaked with 0.5% (w/v) PEI (polyethyleneimine) using Inotech Harvester (Inotech) to terminate the reaction. After washing with cold washing buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl) solution, the filter was covered with MeltiLex and sealed in a sample bag. After drying in an oven, radioactivity was counted using MicroBeta Plus (Wallac).
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 211.69, ALogP 2.25, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: ILCAUUDUYRCCKB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 assessed as NAD+-dependent deacetylase activity using acetylated tubuline as substrate measured after overnight incubation by fluorescence analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 577.69, ALogP 3.43, HBA 7, HBD 3, PSA 110.85, QED 0.16