lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCCC2Cc3cc4c(cc3C21)OCO4)N1CCCCC1
InChIKey: KOMBVWYSNHEPIK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 2.74, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C1NCCCC1C2
InChIKey: OFFWYGWZRZMLQI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.29, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C1C(CCCN1C)C2
InChIKey: REOUOAFXFYANBT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 217.31, ALogP 2.63, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)C1NCCCC1C2
InChIKey: IYBRRNJPOMRINZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 1.99, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): CN1CCCC2Cc3ccc(O)cc3C21
InChIKey: DIDKRKZDPMOUPT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 203.28, ALogP 2.33, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C1C(CCCN1C(C)=O)C2
InChIKey: LOOWWSAZIWKCIJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.32, ALogP 2.55, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCOC(=O)CCC(=O)N1CCCC2Cc3ccc(OC)cc3C21
InChIKey: LZIRRRVTYSMSIN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.41, ALogP 2.87, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): COc1cc2c(cc1Cl)CC1CCCNC21
InChIKey: NEDNGBQPORHEBS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.73, ALogP 2.95, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1cc2c(cc1Cl)CC1CCCN(C)C21
InChIKey: FEZSMNVWDVMGQU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.76, ALogP 3.29, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Oc1cc2c(cc1Cl)CC1CCCNC21
InChIKey: XHDNAIUOGWZVTP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.7, ALogP 2.64, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): CN1CCCC2Cc3cc(Cl)c(O)cc3C21
InChIKey: WAIIEGCUZOAHGT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.73, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COc1cc2c(cc1Cl)CC1CCCN(C(C)=O)C21
InChIKey: GPGJBCLOWDPBPE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.77, ALogP 3.2, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCNC(=O)N1CCCC2Cc3cc(Cl)c(OC)cc3C21
InChIKey: FGPNNXXGXLBTGA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected in HEK293 cells after 120 mins by scintillation counting
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 308.81, ALogP 3.39, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(Cc1ccc(-c2ccc3nccn3c2)cc1)Nc1cccc(Br)c1
InChIKey: PKYRHYGCBTWALP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.28, ALogP 4.95, HBA 3, HBD 1, PSA 46.4, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3ccc4nccn4c3)cc2)c1
InChIKey: BBVDLKDBRHMCDC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 4.49, HBA 3, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): O=C(Cc1ccc(-c2ccc3nccn3c2)cc1)Nc1cccc(F)c1
InChIKey: KDSWMNVIIRJAPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 4.32, HBA 3, HBD 1, PSA 46.4, QED 0.6
Compound (SMILES): O=C(Cc1ccc(-c2ccc3nccn3c2)cc1)Nc1cccc(Cl)c1
InChIKey: RIYRNJGXXKOANT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 361.83, ALogP 4.84, HBA 3, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): O=C(Cc1ccc(-c2ccc3nccn3c2)cc1)Nc1ccccc1
InChIKey: DUXOTDRLSJMZMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 327.39, ALogP 4.18, HBA 3, HBD 1, PSA 46.4, QED 0.61
Compound (SMILES): O=C(Cc1ccc(-c2ccc3nccn3c2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: NXNDBFMUQDKVPB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.38, ALogP 5.2, HBA 3, HBD 1, PSA 46.4, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-c3ccc4nccn4c3)cc2)no1
InChIKey: ODVKEUNDHWFSOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET C634R mutant (unknown origin) expressed in rat RAT1 cells assessed as reduction in Tyr905 phosphorylation at 0.5 to 10 uM incubated for 2 hrs by immunoblotting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.44, ALogP 4.47, HBA 5, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): O=C(Cc1cccc(Oc2ccc3nccn3n2)c1)Nc1cccc(Br)c1
InChIKey: YCNBWXPSKUZPON-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.27, ALogP 4.47, HBA 5, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)Cc2cccc(Oc3ccc4nccn4n3)c2)c1
InChIKey: PLTDPWLVCBHHRX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 358.4, ALogP 4.01, HBA 5, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): O=C(Cc1cccc(Oc2ccc3nccn3n2)c1)Nc1cccc(F)c1
InChIKey: XQMHYEIIRDRMGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 362.36, ALogP 3.84, HBA 5, HBD 1, PSA 68.52, QED 0.59
Compound (SMILES): O=C(Cc1cccc(Oc2ccc3nccn3n2)c1)Nc1cccc(Cl)c1
InChIKey: MHRPQBJRVJDWHT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 378.82, ALogP 4.36, HBA 5, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): O=C(Cc1cccc(Oc2ccc3nccn3n2)c1)Nc1ccccc1
InChIKey: GBMZRUWTUJQDPZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 344.37, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): O=C(Cc1cccc(Oc2ccc3nccn3n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: PBAUIKFTIWQQEP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 60 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 412.37, ALogP 4.72, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2cccc(Oc3ccc4nccn4n3)c2)no1
InChIKey: VRNLJQHAJGRGJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET C634R mutant (unknown origin) expressed in rat RAT1 cells assessed as reduction in Tyr905 phosphorylation at 0.5 to 10 uM incubated for 2 hrs by immunoblotting method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.43, ALogP 3.99, HBA 7, HBD 1, PSA 94.55, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CNCCC2)c1csc(C(F)(F)F)c1-c1ccccc1
InChIKey: YZKFKJXVGHOIOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.52, ALogP 5.27, HBA 4, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c2c1CC[C@H](N(C)C)C2
InChIKey: DUNOTSIJXJAZFG-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.95, ALogP 3.58, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): Fc1ccc2c(c1)c(C1=CCNCC1)cn2Cc1ccccc1
InChIKey: XGPJHPBKAIYILD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 306.38, ALogP 4.21, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): O=C(c1ccccc1)n1cc(C2=CCNCC2)c2cc(F)ccc21
InChIKey: BJUNPTCXYWWRKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 320.37, ALogP 3.85, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)n1cc(C2=CCNCC2)c2cc(F)ccc21
InChIKey: LNSUJHWAHBVTDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 335.38, ALogP 4.24, HBA 3, HBD 2, PSA 46.06, QED 0.74
Compound (SMILES): CN1CCN(c2cccc3c(S(=O)(=O)c4ccccc4)c[nH]c23)CC1
InChIKey: AOPYPEADLGTXRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 355.46, ALogP 2.75, HBA 4, HBD 1, PSA 56.41, QED 0.78
Compound (SMILES): O=S(=O)(c1cc2cccc(N3CCNCC3)c2[nH]1)c1cccc(Cl)c1Cl
InChIKey: XYZWTALSHUIGNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 410.33, ALogP 3.72, HBA 4, HBD 2, PSA 65.2, QED 0.69
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1c[nH]c2c(OCCN3CCCC3)cccc12
InChIKey: QGPIICOKCLLAHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.46, ALogP 3.61, HBA 4, HBD 1, PSA 62.4, QED 0.7
Compound (SMILES): CN1CCC(c2cn(C)c3cc(OS(=O)(=O)c4c(F)cccc4F)ccc23)CC1
InChIKey: QJMSCIISZNZUBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 420.48, ALogP 4.03, HBA 5, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2ccc3ccnc(N4CCNCC4)c3c2)c1
InChIKey: NSDSWPBELPPQQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.5, ALogP 3.09, HBA 5, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): CSc1nn2c(N3CCNCC3)nc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: UZYBSMFZTVSBAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 404.52, ALogP 1.4, HBA 9, HBD 1, PSA 92.49, QED 0.65
Compound (SMILES): Cc1nc2c(N3CCNCC3)cccc2n1S(=O)(=O)c1ccccc1
InChIKey: MAYQIFVKVAUMPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 356.45, ALogP 1.99, HBA 6, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2sccc12
InChIKey: HQJXYKSCQIQBKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 334.47, ALogP 3.04, HBA 5, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): O=c1n(C2=CCNCC2)c2ccccc2n1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XDYOZVSNQXEXPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 405.48, ALogP 3.03, HBA 6, HBD 1, PSA 73.1, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1Cl)N1CCc2c(cccc2N2CCNCC2)C1
InChIKey: YCASDMXVEXTRNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 426.37, ALogP 3.15, HBA 4, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cc(OC2CCNCC2)c2occc2c1
InChIKey: FSYFPMXAUCTXIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 416.5, ALogP 3.68, HBA 6, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(C1CCNCC1)=CCO2)c1ccccc1
InChIKey: BODRPSOPTJLQKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 370.47, ALogP 3.26, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c(c1)OCCC2N1CCNCC1
InChIKey: USWXZGSONCJPGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 358.46, ALogP 2.25, HBA 5, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CNC[C@@H]1COc2ccc(S(=O)(=O)c3ccccc3)cc2O1
InChIKey: MJRXEIRDFQZNOR-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 319.38, ALogP 1.88, HBA 5, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(C2CCNCC2)c2ccccc12
InChIKey: DBAIFZIMMLSUDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 351.47, ALogP 4.14, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): N=C(N)CCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIKey: NPHSNVUGSBUBCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 342.46, ALogP 3.66, HBA 3, HBD 2, PSA 84.01, QED 0.64
Compound (SMILES): COc1cc(Cl)cc(C(C)Nc2cc(N3CCNCC3)ccc2S(C)(=O)=O)c1OC
InChIKey: BSLXKMCHXRCBIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.99, ALogP 3.34, HBA 7, HBD 2, PSA 79.9, QED 0.67
Compound (SMILES): CN1CCCC1Cc1c[nH]c2ccc(OC3CCCCC3)cc12
InChIKey: AAAHKMSAPZHJEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 312.46, ALogP 4.52, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): NCCOc1cccc2c1c1cccc3c1n2[C@H](c1ccccc1)CO3
InChIKey: DHVYEOZVMUHJSH-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 344.41, ALogP 4.11, HBA 4, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): OCCCNC[C@H]1CCc2ccc(OCc3ccccc3)cc2O1
InChIKey: AXGKBHOHNCUPBM-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.42, ALogP 2.93, HBA 4, HBD 2, PSA 50.72, QED 0.73
Compound (SMILES): COc1cc(N2CCNCC2)c2ncc(C)c(Oc3ccccc3)c2c1
InChIKey: PDWQFWQBPUYXNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 349.43, ALogP 3.75, HBA 5, HBD 1, PSA 46.62, QED 0.78
Compound (SMILES): COc1cc(Cn2c(=O)ccc3cccc(OC)c32)cc(N2CCNCC2)c1
InChIKey: WLLRXNVTPJHKPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 379.46, ALogP 2.48, HBA 6, HBD 1, PSA 55.73, QED 0.74
Compound (SMILES): O=C1COc2c(N3CCNCC3)cccc2N1Cc1ccccc1
InChIKey: JLQDVDRTBNCXHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 323.4, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): O=C1c2cccc(N3CCNCC3)c2Oc2ccc(F)cc2N1Cc1cccc(C(F)(F)F)c1
InChIKey: UKUSBCHEZDGDHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 471.45, ALogP 5.21, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O=c1[nH]c2c(N3CCNCC3)cccc2n1Cc1ccccc1
InChIKey: DAYKFJBBBYXISN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 308.39, ALogP 1.79, HBA 4, HBD 2, PSA 53.06, QED 0.78
Compound (SMILES): Clc1ccc(-c2[nH]c3ccccc3c2/C=N/NC2=NCCN2)cc1
InChIKey: RQSHROPURRKMOF-SSDVNMTOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 337.81, ALogP 3.37, HBA 4, HBD 3, PSA 64.57, QED 0.51
Compound (SMILES): CC(Nc1ccc2c(c1)CCNCC2)c1ccccc1Cl
InChIKey: JTCZIZCIBRIRNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 300.83, ALogP 4.2, HBA 2, HBD 2, PSA 24.06, QED 0.89
Compound (SMILES): CCCC/C(=N\NC(N)=S)c1ccccc1
InChIKey: XIKQCWKUXPAUPG-SDNWHVSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells using L-DOPA as substrate preincubated for 72 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 235.36, ALogP 2.41, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): Cc1ccc(SCC/C=N/NC2=NC(=O)C(C)S2)cc1
InChIKey: ONMPNFBLJGJFQB-OVCLIPMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 307.44, ALogP 3.07, HBA 5, HBD 1, PSA 53.82, QED 0.39
Compound (SMILES): CC1SC(N/N=C/CCCSc2ccccc2)=NC1=O
InChIKey: KCSVKRINPHWIDN-OQLLNIDSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.44, ALogP 3.15, HBA 5, HBD 1, PSA 53.82, QED 0.38
Compound (SMILES): Cc1cc(O)c2c(c1)OC1=C(CC[C@@H](C)C1)C2(C)C
InChIKey: BRPJJHCWAMSMTO-SNVBAGLBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 4.44, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): C[C@@H]1CCC2=C(C1)Oc1cc(O)ccc1C2(C)C
InChIKey: PPSQLDLKFJHMTI-SNVBAGLBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.33, ALogP 4.14, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): CCc1cc2c(cc1O)OC1=C(CC[C@@H](C)C1)C2(C)C
InChIKey: OCUXWFGPRPQPMZ-LLVKDONJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC1=C(CC[C@H](C)C1)C2(C)C
InChIKey: BXOSGIDXSREANX-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC1=C(CC[C@@H](C)C1)C2(C)C
InChIKey: BXOSGIDXSREANX-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): Cc1c(O)ccc2c1OC1=C(CC[C@@H](C)C1)C2(C)C
InChIKey: DCFDBKAHTLOFTA-SNVBAGLBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 4.44, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): Cc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1
InChIKey: WIVRCLNIDINBEF-SNVBAGLBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 258.36, ALogP 4.45, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3ccccn3)n2)cc1
InChIKey: WUIGPJABAAOYDQ-GIJQJNRQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before substrate addition by fluorimetry
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 359.25, ALogP 4.41, HBA 5, HBD 1, PSA 50.17, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccccn3)n2)c1
InChIKey: QQIIECCQLAXVNP-RQZCQDPDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before substrate addition by fluorimetry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.35, ALogP 3.56, HBA 7, HBD 1, PSA 93.31, QED 0.44
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccccn1
InChIKey: QJFLZCWGKFNQDC-DEDYPNTBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before substrate addition by fluorimetry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.41, ALogP 4.35, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1ccccn1
InChIKey: CXJVEJWTPBZESY-RGVLZGJSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before substrate addition by fluorimetry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.37, ALogP 4.18, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): COc1ccc(-c2csc(N/N=C(\C)c3ccccn3)n2)cc1
InChIKey: VQEWDVVMGSEDMV-UDWIEESQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before substrate addition by fluorimetry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.41, ALogP 4.05, HBA 6, HBD 1, PSA 59.4, QED 0.57
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccccn1
InChIKey: CUEHPRFMGPZGQA-UFFVCSGVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before substrate addition by fluorimetry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 363.27, ALogP 5.35, HBA 5, HBD 1, PSA 50.17, QED 0.5
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccccn1
InChIKey: QSKZYNXBMAVWSA-UFFVCSGVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before substrate addition by fluorimetry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.27, ALogP 5.35, HBA 5, HBD 1, PSA 50.17, QED 0.5
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccccn1
InChIKey: DVONMVVDLVUENA-OEAKJJBVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before substrate addition by fluorimetry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.44, ALogP 5.19, HBA 5, HBD 1, PSA 50.17, QED 0.41
Compound (SMILES): O=C(C1CC1)N1CCNCC1
InChIKey: KIALFUYSJAAJSU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 154.21, ALogP -0.17, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): O=C(C1CC1)N1CC2CC1CN2
InChIKey: NLJJDGMMYFQBFJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): O=C(C1CC1)N1CC2CCC(C1)N2
InChIKey: BGQXOWCDCVCZJN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CC2CC(C1)N2
InChIKey: IBKIPEZDVFQTJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CCCC1)N1CC2CC(C1)N2
InChIKey: JWEOQIUDCVEFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 194.28, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CC=CC1)N1CC2CC(C1)N2
InChIKey: LFBLWBXTTPQJNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 192.26, ALogP 0.53, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-RLXKETGRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-CRYROECRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-GHNGIAPOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-DWYQZRHDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KHONBHQKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-DFAZKQQPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-MDVIFZSFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KRTGUUSXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)CC1C(=O)N1CC2CC(C1)N2
InChIKey: LJEPPQATHWQMBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIKey: VXQLPXYMYHKASH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H] nicotine from human alpha4beta2 nAChR transfected in SH-EP1 cells by liquid scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 202.2, ALogP 0.21, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: ZPKNMZAFLNWMDU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.83, ALogP 5.41, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): O=C(COc1cccc2ccccc12)Nc1ccc(Br)cc1
InChIKey: SHNXBKMYRCRCHQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.22, ALogP 4.62, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: ZOPVXVNGASGEIR-FOKLQQMPSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 380.28, ALogP 5.25, HBA 3, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1
InChIKey: DSTKQECXQMKQLN-WSDLNYQXSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.28, ALogP 4.7, HBA 3, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: UMSBQBXESMWNSM-LQKURTRISA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.99, ALogP 3.98, HBA 5, HBD 3, PSA 97.27, QED 0.35
Compound (SMILES): CC(Oc1cccc([N+](=O)[O-])c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: PWBTYBHLXLDUDX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.83, ALogP 4.86, HBA 7, HBD 1, PSA 120.39, QED 0.34
Compound (SMILES): CC[C@@H](c1nccs1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: QJFFJYFEPPYZSQ-KNZHSQOXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.48, ALogP 7.14, HBA 4, HBD 1, PSA 70.5, QED 0.36
Compound (SMILES): CC[C@@H](c1ccccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: WGSOZDLVXMXSND-UQCMEGJUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1xPBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6-His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.45, ALogP 7.08, HBA 3, HBD 1, PSA 70.5, QED 0.37