lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCOCCOCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: VVMHXAUWCDPYSZ-QBGRQLKXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 881.11, ALogP 5.97, HBA 7, HBD 5, PSA 171.49, QED 0.02
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: XLHICDLSDHFPGM-FYQWNKFKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 850.1, ALogP 6.9, HBA 5, HBD 6, PSA 165.06, QED 0.02
Compound (SMILES): Cc1cc(/C=C/C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc(C)[n+]1CCOCCOCCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: YSIHTZJKUBINMD-JFZWEQCNSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1056.34
Compound (SMILES): Cc1cc(/C=C/C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc(C)[n+]1CCOCCOCCNC(=O)CCCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: YAOYZZOGPQBNJX-KINGROEASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1070.37
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3F)CC2)nc2ncccc21
InChIKey: KOJZZXZYGJZWMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.4, ALogP 4.51, HBA 4, HBD 0, PSA 33.95, QED 0.62
Compound (SMILES): Cn1c(CN2CCC(c3ccc(OC(F)(F)F)cc3F)CC2)nc2ncccc21
InChIKey: WVBOYSGJAJVORN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.4, ALogP 4.39, HBA 5, HBD 0, PSA 43.18, QED 0.6
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)C(O)C2)nc2ncccc21
InChIKey: GGANYXPSWRBDMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.41, ALogP 3.34, HBA 5, HBD 1, PSA 54.18, QED 0.75
Compound (SMILES): C[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2)CCN1Cc1nc2ncccc2n1C
InChIKey: BOZVHERQYJVRDG-GDBMZVCRSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.44, ALogP 4.76, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): Cn1c(CN2[C@@H]3CC[C@H]2CC(c2ccc(C(F)(F)F)cc2)C3)nc2ncccc21
InChIKey: IZHSVHBZIDFPRT-ZNXRZULTSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 400.45, ALogP 4.9, HBA 4, HBD 0, PSA 33.95, QED 0.63
Compound (SMILES): Cn1c(CN2CC[C@@H](c3ccc(C(F)(F)F)cc3)C(C)(C)C2)nc2ncccc21
InChIKey: KHCXQMDIHQPUSZ-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 402.46, ALogP 5, HBA 4, HBD 0, PSA 33.95, QED 0.62
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IORJDNYKXIMYCK-WMLDXEAASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.44, ALogP 4.61, HBA 4, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IORJDNYKXIMYCK-PBHICJAKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 > 1990 nM (pChEMBL 5.701000213623047)
Descriptors: MW 388.44, ALogP 4.61, HBA 4, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(Cl)cc1F
InChIKey: HUDWYYYFRVUKIA-DZGCQCFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.88, ALogP 4.39, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(Cl)cc1F
InChIKey: HUDWYYYFRVUKIA-HIFRSBDPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 > 1810 nM (pChEMBL 5.742000102996826)
Descriptors: MW 372.88, ALogP 4.39, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): COc1cc(C(F)(F)F)ccc1[C@@H]1CCN(Cc2nc3ncccc3n2C)C[C@@H]1C
InChIKey: XTGROMAGIGWBCC-GOEBONIOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.46, ALogP 4.62, HBA 5, HBD 0, PSA 43.18, QED 0.62
Compound (SMILES): COc1cc(C(F)(F)F)ccc1[C@H]1CCN(Cc2nc3ncccc3n2C)C[C@H]1C
InChIKey: XTGROMAGIGWBCC-ZBFHGGJFSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.46, ALogP 4.62, HBA 5, HBD 0, PSA 43.18, QED 0.62
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(C(F)(F)F)cc1F
InChIKey: FVYBXACUKLZYDM-DZGCQCFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.43, ALogP 4.75, HBA 4, HBD 0, PSA 33.95, QED 0.59
Compound (SMILES): C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1F
InChIKey: FVYBXACUKLZYDM-HIFRSBDPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 993 nM (pChEMBL 6)
Descriptors: MW 406.43, ALogP 4.75, HBA 4, HBD 0, PSA 33.95, QED 0.59
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(OC(F)(F)F)cc1F
InChIKey: CQTZXNPIJZSXKK-DZGCQCFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.43, ALogP 4.63, HBA 5, HBD 0, PSA 43.18, QED 0.58
Compound (SMILES): C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(OC(F)(F)F)cc1F
InChIKey: CQTZXNPIJZSXKK-HIFRSBDPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.43, ALogP 4.63, HBA 5, HBD 0, PSA 43.18, QED 0.58
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(Cl)cnc21
InChIKey: CLUFACOKJZEKOX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 464.7, ALogP 2.69, HBA 5, HBD 1, PSA 90.81, QED 0.75
Compound (SMILES): O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cc(Cl)cnc21
InChIKey: ZJIKNYRLQHKFKY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.81, ALogP 1.7, HBA 7, HBD 1, PSA 133.95, QED 0.58
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cc(Cl)cnc21
InChIKey: UGXNROMQORFZSO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 435.81, ALogP 2.81, HBA 5, HBD 1, PSA 90.81, QED 0.79
Compound (SMILES): O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(Cl)cnc21
InChIKey: DCJKFQKVOFBHIL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.78, ALogP 2.21, HBA 5, HBD 1, PSA 90.81, QED 0.76
Compound (SMILES): COc1ccc(CN2CN(CC(=O)O)c3ncc(Cl)cc3S2(=O)=O)cc1
InChIKey: FEMGAMWMIXQQSF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 397.84, ALogP 1.8, HBA 6, HBD 1, PSA 100.04, QED 0.82
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(Br)cnc21
InChIKey: YNKPVIBGSVEFJK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 509.15, ALogP 2.8, HBA 5, HBD 1, PSA 90.81, QED 0.68
Compound (SMILES): O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cc(Br)cnc21
InChIKey: OHYDYVAGAOHWOY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 457.26, ALogP 1.81, HBA 7, HBD 1, PSA 133.95, QED 0.53
Compound (SMILES): O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cc(Br)cnc21
InChIKey: PASBRZQBNFITSG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 480.26, ALogP 2.92, HBA 5, HBD 1, PSA 90.81, QED 0.72
Compound (SMILES): O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(Br)cnc21
InChIKey: TXLLHFTXRFDZNH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 466.24, ALogP 2.31, HBA 5, HBD 1, PSA 90.81, QED 0.7
Compound (SMILES): COc1ccc(CN2CN(CC(=O)O)c3ncc(Br)cc3S2(=O)=O)cc1
InChIKey: SXXYPJPOBNTEMM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.29, ALogP 1.91, HBA 6, HBD 1, PSA 100.04, QED 0.76
Compound (SMILES): Cc1cnc2c(c1)S(=O)(=O)N(Cc1ccc(Br)cc1F)CN2CC(=O)O
InChIKey: KDZDLJGYNGDUHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.28, ALogP 2.34, HBA 5, HBD 1, PSA 90.81, QED 0.78
Compound (SMILES): Cc1cnc2c(c1)S(=O)(=O)N(Cc1cccc([N+](=O)[O-])c1)CN2CC(=O)O
InChIKey: QXJKNBPHLNLFGJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 392.39, ALogP 1.35, HBA 7, HBD 1, PSA 133.95, QED 0.6
Compound (SMILES): Cc1cnc2c(c1)S(=O)(=O)N(Cc1ccc(C(F)(F)F)cc1)CN2CC(=O)O
InChIKey: XCBCMFJAYAECGR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.39, ALogP 2.46, HBA 5, HBD 1, PSA 90.81, QED 0.83
Compound (SMILES): Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc(F)c(F)cc1F)CN2CC(=O)O
InChIKey: MPRWVFWCTOJMAG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 401.37, ALogP 1.86, HBA 5, HBD 1, PSA 90.81, QED 0.79
Compound (SMILES): COc1ccc(CN2CN(CC(=O)O)c3ncc(C)cc3S2(=O)=O)cc1
InChIKey: FVKDYSNOMDZPCL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2 by spectrophotometric analysis
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.42, ALogP 1.45, HBA 6, HBD 1, PSA 100.04, QED 0.84
Compound (SMILES): COc1c(N2CC[C@@H]([C@H](C)NCCF)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: HGRMJFQMMABBOE-NWDGAFQWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 464.54, ALogP 3.16, HBA 7, HBD 2, PSA 79.36, QED 0.56
Compound (SMILES): CCCCCC[C@@H](Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)C(=O)O
InChIKey: FQMPYBCEABTPIK-OAQYLSRUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.04, ALogP 6.92, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2Br)cc1
InChIKey: SKGKEBUDJVJJDK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 489.35, ALogP 4.51, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIKey: LDEXSAJYKKIZII-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 641, ALogP 7.84, HBA 5, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): CCCC(Sc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1)C(=O)O
InChIKey: PEEFSAUDUBUYEP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 442.61, ALogP 6.19, HBA 5, HBD 2, PSA 79.29, QED 0.43
Compound (SMILES): COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1
InChIKey: FUUIYLWURGZBJB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 499.42, ALogP 7.04, HBA 5, HBD 1, PSA 62.66, QED 0.29
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2NC(=O)Nc2cccc(C(F)(F)F)c2)cc(S(=O)(=O)O)c1Cl
InChIKey: HOXXPVIMYCPSKY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 535.33, ALogP 7, HBA 4, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): CCCCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CLEASTWYNXZUOL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 403.54, ALogP 5.25, HBA 3, HBD 1, PSA 74.68, QED 0.52
Compound (SMILES): NC1CCC2(CCCCC2)CC1
InChIKey: BAERJJQGHJOXHR-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus M2 ion channel V27A mutant by two-electrode voltage clamp assay
Measurement: IC50 = 84900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 167.3, ALogP 2.84, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CC(N)C12CC3CC(CC1C3)C2
InChIKey: FXHSVMUTRZPZBF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 165.28, ALogP 2.16, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): C1=CC2C3C4C5C=CC4C24CNCC54C13.Cl
InChIKey: XEKFRFLDGMOFPB-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 197.28, ALogP 1.44, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): C1C2C1C1C3C4C5C6CC6C4C14CNCC54C23.Cl
InChIKey: FCDNHDZDOGCFDG-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 225.34, ALogP 1.6, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Nc1nc(CSc2nnc(-c3cccc4ccccc34)n2-c2ccccc2)cs1
InChIKey: FWUJPPXHEKWVQA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay
Measurement: IC50 = 58350 nM (pChEMBL 4.230000019073486)
Descriptors: MW 415.55, ALogP 5.42, HBA 7, HBD 1, PSA 69.62, QED 0.39
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(C)C)ccc1O
InChIKey: KUJODEHOISHKBE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay
Measurement: IC50 = 62790 nM (pChEMBL 4.199999809265137)
Descriptors: MW 482.58, ALogP 3.88, HBA 7, HBD 2, PSA 99.54, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)cc(OC)c1O
InChIKey: FNYFSVWJEDFLBU-LZJHMVIHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay
Measurement: IC50 = 77090 nM (pChEMBL 4.110000133514404)
Descriptors: MW 445.48, ALogP 3.33, HBA 6, HBD 3, PSA 109.25, QED 0.28
Compound (SMILES): O=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)NCc1ccco1
InChIKey: FRBXCVPWEKEFKO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) after 30 mins by FRET based assay
Measurement: IC50 = 90720 nM (pChEMBL 4.039999961853027)
Descriptors: MW 495.63, ALogP 3.96, HBA 9, HBD 1, PSA 93.38, QED 0.32
Compound (SMILES): CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: DFKJNGVBNCASDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.5, ALogP 3.44, HBA 8, HBD 2, PSA 111.19, QED 0.55
Compound (SMILES): CN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1
InChIKey: UPGSUYGNMGTTGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.53, ALogP 4.13, HBA 7, HBD 2, PSA 98.3, QED 0.55
Compound (SMILES): CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: HNIOCCUDARXKTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 572.64, ALogP 3.85, HBA 9, HBD 2, PSA 114.43, QED 0.4
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC(=O)[C@@H]4CCCN4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: YRUKXDLUMKDTLG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 516.48, ALogP 2.41, HBA 9, HBD 4, PSA 149.08, QED 0.39
Compound (SMILES): CCN(CC)CCN(C)c1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: PCGFAESANBCIRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 532.57, ALogP 3.49, HBA 9, HBD 2, PSA 114.43, QED 0.41
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC4CCCN4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: SPFHEVHMQYYTHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 488.47, ALogP 2.84, HBA 9, HBD 4, PSA 132.01, QED 0.42
Compound (SMILES): CN1CCN(CCCNc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: YMKBQPSSBXLIRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 559.6, ALogP 2.77, HBA 10, HBD 3, PSA 126.46, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)[C@@H](CO)C1
InChIKey: VCZOROQVTTWAJY-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 532.53, ALogP 1.83, HBA 10, HBD 3, PSA 134.66, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)[C@H](CO)C1
InChIKey: VCZOROQVTTWAJY-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.53, ALogP 1.83, HBA 10, HBD 3, PSA 134.66, QED 0.43
Compound (SMILES): CN1CCC(C(=O)Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: KMZDOKNRRSNTSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 544.54, ALogP 3, HBA 9, HBD 3, PSA 140.29, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCN)CC4)c2)CC1
InChIKey: FNVWTCCOPVJPNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 531.54, ALogP 1.89, HBA 10, HBD 3, PSA 140.45, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCOC3CCOCC3)CC4)c2)CC1
InChIKey: UPPBHPLFAHWJFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 616.65, ALogP 3.13, HBA 11, HBD 2, PSA 132.89, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCN)CC4)c2)CC1
InChIKey: YALDCBLTYPJUTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 545.57, ALogP 2.28, HBA 10, HBD 3, PSA 140.45, QED 0.39
Compound (SMILES): CN(C)CCCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: JFSOUEUFOCRRAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 573.62, ALogP 2.88, HBA 10, HBD 2, PSA 117.67, QED 0.4
Compound (SMILES): Cc1cc(/C=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc(C)[n+]1CCOCCOCCNC(=O)CCCCCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: WFYLMLBCDFBZSJ-DRZXTAICSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1098.42
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)NCCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C([O-])C(F)(F)F
InChIKey: KGVXKNMPBPXXLJ-QBGRQLKXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1005.28
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C([O-])C(F)(F)F
InChIKey: DHCXLHHNIJCKEW-FYQWNKFKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 963.24, ALogP 7.39, HBA 7, HBD 7, PSA 194.16, QED 0.01
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCN(CCNC(=O)CCCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: WJZDVWIRCYWXSJ-UFAOSUKJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1602.03
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCN(CCNC(=O)CCCCCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCCCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: IBIMKBIPUYHSST-YHUROYCCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1658.14
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCN(CCNC(=O)CCCNC(=O)CCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCNC(=O)CCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: PVKSTLRGKPTEBT-YHUROYCCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 1744.19
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3sc(C(C)(C)O)cc3n2)cc1
InChIKey: SZCIVAGLLOHSLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.56, ALogP 3.56, HBA 7, HBD 3, PSA 99.61, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)OCCC3)cc1
InChIKey: OTPLYFHAWCDSOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 383.45, ALogP 2.45, HBA 6, HBD 2, PSA 88.61, QED 0.84
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)COCC3)cc1
InChIKey: YRPYSBTYOXXVGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.45, ALogP 2.19, HBA 6, HBD 2, PSA 88.61, QED 0.84
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)COC3)cc1
InChIKey: HQTQDAGTXZUDOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.43, ALogP 2.15, HBA 6, HBD 2, PSA 88.61, QED 0.86
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)OC3)cc1
InChIKey: XQPKHRSBCBVPLK-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.51, ALogP 3.28, HBA 6, HBD 2, PSA 88.61, QED 0.8
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)OC3=O)cc1
InChIKey: YGABZLHQYXEOHY-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 425.49, ALogP 2.92, HBA 7, HBD 2, PSA 105.68, QED 0.73
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C(C)(C)OC3=O)cc1
InChIKey: AUXOGZPFZJCDLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 411.46, ALogP 2.53, HBA 7, HBD 2, PSA 105.68, QED 0.74
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc2c1COC2(C)C
InChIKey: BTHZAHIZMRYHOX-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.67
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCC#N)cc2)nc2c1COC2(C)C
InChIKey: MRSNNKTWHOYIHT-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 436.52, ALogP 3.17, HBA 7, HBD 2, PSA 112.4, QED 0.69
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3COC3)cc2)nc2c1COC2(C)C
InChIKey: BAPFSLSWVWETLT-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.52, ALogP 2.65, HBA 7, HBD 2, PSA 97.84, QED 0.76
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)nc2c1COC2(C)C
InChIKey: NIVQDDVZJRCEDJ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 463.54, ALogP 3.51, HBA 8, HBD 2, PSA 106.43, QED 0.61
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC[C@@H](O)CO)cc2)nc2c1COC2(C)C
InChIKey: CKXMXCVNUVLVAU-WMLDXEAASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 457.53, ALogP 1.61, HBA 8, HBD 4, PSA 129.07, QED 0.51
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1COC2(C)C
InChIKey: NJMOMAHSXKGSRA-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.51, ALogP 3.57, HBA 7, HBD 2, PSA 92.37, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CC2CC2)OC3)cc1
InChIKey: XTXABAFHFAKGDD-IVCQMTBJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 451.57, ALogP 4.06, HBA 6, HBD 2, PSA 88.61, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CC2CC2)OC3)cc1
InChIKey: XTXABAFHFAKGDD-LMKMVOKYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.57, ALogP 4.06, HBA 6, HBD 2, PSA 88.61, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIKey: KTDFILJQDSUXIQ-WNSKOXEYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 441.53, ALogP 2.64, HBA 7, HBD 3, PSA 108.84, QED 0.63
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIKey: MMRPGKGGMCYSNW-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3c(n2)[C@](C)(CCO)OC3)cc1
InChIKey: FJBREUFAQWYZQP-RHGYRFJNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 453.54, ALogP 2.78, HBA 7, HBD 3, PSA 108.84, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCO)OC3)cc1
InChIKey: KTDFILJQDSUXIQ-NPMXOYFQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.53, ALogP 2.64, HBA 7, HBD 3, PSA 108.84, QED 0.63
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@@](C)(CCO)OC3)cc1
InChIKey: MMRPGKGGMCYSNW-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C[C@H]4CC[C@@H](C3)O4)c3c(n2)[C@@](C)(CCO)OC3)cc1
InChIKey: FJBREUFAQWYZQP-NXMSCROESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.54, ALogP 2.78, HBA 7, HBD 3, PSA 108.84, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCC#N)OC3)cc1
InChIKey: AOIIPRRAWWVKKQ-UPCLLVRISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.54, ALogP 3.56, HBA 7, HBD 2, PSA 112.4, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCC#N)OC3)cc1
InChIKey: AOIIPRRAWWVKKQ-FYSMJZIKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 450.54, ALogP 3.56, HBA 7, HBD 2, PSA 112.4, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCN(C)C)OC3)cc1
InChIKey: YXCSOVNWVXUYBY-GKVSMKOHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.6, ALogP 3.21, HBA 7, HBD 2, PSA 91.85, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCN(C)C)OC3)cc1
InChIKey: YXCSOVNWVXUYBY-SSOJOUAXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.6, ALogP 3.21, HBA 7, HBD 2, PSA 91.85, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCOC)OC3)cc1
InChIKey: QPZOGYGGPPCZSA-FYSMJZIKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 455.56, ALogP 3.29, HBA 7, HBD 2, PSA 97.84, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCOC)OC3)cc1
InChIKey: QPZOGYGGPPCZSA-UPCLLVRISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.56, ALogP 3.29, HBA 7, HBD 2, PSA 97.84, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CO)OC3)cc1
InChIKey: GHEIKGPPFOPOIX-FPTDNZKUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CO)OC3)cc1
InChIKey: HKBAWZUANVEEQO-NRFANRHFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 413.48, ALogP 1.86, HBA 7, HBD 3, PSA 108.84, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CO)OC3)cc1
InChIKey: GHEIKGPPFOPOIX-RCDICMHDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 427.51, ALogP 2.25, HBA 7, HBD 3, PSA 108.84, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@@](C)(CO)OC3)cc1
InChIKey: HKBAWZUANVEEQO-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.48, ALogP 1.86, HBA 7, HBD 3, PSA 108.84, QED 0.69
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CC(C)(C)O)OC3)cc1
InChIKey: MGIPTBOLCHDSDN-LMKMVOKYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 469.59, ALogP 3.42, HBA 7, HBD 3, PSA 108.84, QED 0.59