lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCCC3)nc2c1
InChIKey: OWBJDMRAJLJHRC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 534.71, ALogP 6, HBA 6, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCCCCC3)nc2c1
InChIKey: ALUJTNZFYZSCHV-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 562.76, ALogP 6.78, HBA 6, HBD 2, PSA 73.39, QED 0.25
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)CCN(C)C)nc2c1
InChIKey: DZFHAGXYMQJPCJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 565.77, ALogP 5.4, HBA 7, HBD 2, PSA 76.63, QED 0.25
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)CCCN(C)C)nc2c1
InChIKey: NCHIURPMMQKWET-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 579.79, ALogP 5.79, HBA 7, HBD 2, PSA 76.63, QED 0.22
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCN(C)CC3)nc2c1
InChIKey: HNYXJJXAZKNSEF-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 563.75, ALogP 5.15, HBA 7, HBD 2, PSA 76.63, QED 0.31
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCNC(CCO)C3)nc2c1
InChIKey: NZTGQIYRDGSGJX-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 593.78, ALogP 4.56, HBA 8, HBD 4, PSA 105.65, QED 0.21
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N3CCC(N4CCCC4)CC3)nc2c1
InChIKey: DTQNBUHVSZINJH-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 617.84, ALogP 6.47, HBA 7, HBD 2, PSA 76.63, QED 0.22
Compound (SMILES): COC(=O)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIKey: HTVQKYMLRXMMGS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.43, ALogP 4.28, HBA 6, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: GWRYKIAFDUDRCF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.51, ALogP 4.24, HBA 5, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4c(c2)ncn4C)CCC3)n1
InChIKey: LRHPWFKAMHVCJC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.41, ALogP 3.75, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): Cc1nc(SCc2cc(N3CCS(=O)(=O)CC3)cc(NCc3cccc(F)n3)n2)oc1C
InChIKey: NHIWFCNAFPFPKZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.59, ALogP 3.36, HBA 9, HBD 1, PSA 101.22, QED 0.41
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(C)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: DEGWZSAUWFEANH-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1675 nM (pChEMBL 5.78000020980835)
Descriptors: MW 432.57, ALogP 3.9, HBA 6, HBD 2, PSA 73.39, QED 0.62
Compound (SMILES): COc1ccc(CN2CCC(C(=O)Nc3ccc(CNc4nc(N(C)C)nc5cc(C)ccc45)cc3)CC2)cc1
InChIKey: XUHLUGUZGFIDEE-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 538.7, ALogP 5.48, HBA 7, HBD 2, PSA 82.62, QED 0.29
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3ccc(F)nc3)n2)oc1C
InChIKey: JXDOUBAASAWDFE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.52, ALogP 3.96, HBA 8, HBD 1, PSA 76.31, QED 0.45
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccnc3F)n2)oc1C
InChIKey: JHWXXEJXTKUUTK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 429.52, ALogP 3.96, HBA 8, HBD 1, PSA 76.31, QED 0.45
Compound (SMILES): CN(CCN1CCN(C2COOC2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: PFWZDYSBLPIXBI-GLRZTSSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human DRD3 receptor by GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.49, ALogP 2.2, HBA 4, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3ccnc(F)c3)n2)oc1C
InChIKey: ARPJRPKFOVZWOP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 429.52, ALogP 3.96, HBA 8, HBD 1, PSA 76.31, QED 0.45
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(CC(C)C)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: GOZXIWWTPDNZDG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 474.65, ALogP 4.92, HBA 6, HBD 2, PSA 73.39, QED 0.48
Compound (SMILES): Nc1nc(-c2cccc(Cl)n2)c(-c2ccnc3ccccc23)s1
InChIKey: BGWRJYYRBPCUPF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 1778 nM (pChEMBL 5.75)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(F)n3)n2)oc1C
InChIKey: HJEVDCUQMMEGGL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 429.52, ALogP 3.96, HBA 8, HBD 1, PSA 76.31, QED 0.45
Compound (SMILES): Cc1cccc(CNc2cc(N3CCS(=O)(=O)CC3)cc(CSc3nc(C)c(C)o3)n2)n1
InChIKey: DLJVHOHIVQJGAG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.62, ALogP 3.53, HBA 9, HBD 1, PSA 101.22, QED 0.52
Compound (SMILES): CCc1oc(SCc2cc(N3CCOCC3)cc(NCc3cccc(C)n3)n2)nc1C
InChIKey: XAUFBOQQWCVTCF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY from human NPYY1 receptor overexpressed in CHO cell membrane after 120 mins by scintillation counting
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 439.59, ALogP 4.38, HBA 8, HBD 1, PSA 76.31, QED 0.52
Compound (SMILES): CCCCN1CCC(C(=O)Nc2ccc(CNc3nc(N(C)C)nc4cc(C)ccc34)cc2)CC1
InChIKey: GLOWDMOLCCSLRC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 474.65, ALogP 5.07, HBA 6, HBD 2, PSA 73.39, QED 0.45
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(C5CCCCC5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: YOTKDEFXCGRSLS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 500.69, ALogP 5.6, HBA 6, HBD 2, PSA 73.39, QED 0.44
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(F)cc5)CC4)cc3)nc(N(C)C)nc2c1
InChIKey: KPQJQZXAXPLRFI-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf33.13 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 526.66, ALogP 5.61, HBA 6, HBD 2, PSA 73.39, QED 0.31
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4cccc(CF)c4)cn3)CC2)c2cccnc21
InChIKey: PQJKFEKUVFVRBF-BCTVQRCUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 432.46, ALogP 4.2, HBA 6, HBD 1, PSA 94.07, QED 0.62
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4)cn3)CC2)c2ccncc21
InChIKey: IXLKQHQGZBXVPB-QXONSOMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.44, ALogP 3.73, HBA 6, HBD 1, PSA 94.07, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4cccc(OCF)c4)cn3)CC2)c2cnccc21
InChIKey: GNIUYOPTPJMVLD-AOVWKMQPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 448.45, ALogP 4.04, HBA 7, HBD 1, PSA 103.3, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc3n2CC(C(=O)NCCN2CCN(c4ccccc4)CC2)N3)n(C)c1=O
InChIKey: QWWZMWUPMSQUHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 452.52, ALogP -0.83, HBA 10, HBD 2, PSA 109.43, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: FKLPWLGTPVBKDG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.05, ALogP 3.22, HBA 9, HBD 0, PSA 72.71, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)N2)CC1
InChIKey: QFFFQVSJCGYREW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.55, ALogP -0.83, HBA 11, HBD 2, PSA 118.66, QED 0.47
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccc(F)cc4)cn3)CC2)c2cccnc21
InChIKey: GHWICCMCRSKETJ-CWSKOGRWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2coc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: AWKZERSILQVXCP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.52, ALogP 4.49, HBA 6, HBD 2, PSA 84.12, QED 0.49
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4F)cn3)CC2)c2ccncc21
InChIKey: YEGUVPNKCAHYEZ-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4CF)cn3)CC2)c2cnccc21
InChIKey: ZVWLCMUSZSGIMH-AOVWKMQPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.46, ALogP 4.2, HBA 6, HBD 1, PSA 94.07, QED 0.62
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4cccc(CF)c4)cn3)CC2)c2cnccc21
InChIKey: SKZUSZAWDBQAEK-BCTVQRCUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 432.46, ALogP 4.2, HBA 6, HBD 1, PSA 94.07, QED 0.62
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCN(Cc7ccc(C(F)(F)F)cc7)CC6)(C5)C3)C4)cc2)c1
InChIKey: SMSTUWNNYWFKMP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 689.78, ALogP 6.69, HBA 6, HBD 1, PSA 88.18, QED 0.25
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCN(Cc7ccc(OC)cc7)CC6)(C5)C3)C4)cc2)c1
InChIKey: KLUCUOQHRAOQQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 651.8, ALogP 5.68, HBA 7, HBD 1, PSA 97.41, QED 0.28
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCN(Cc7cccc(OC)c7)CC6)(C5)C3)C4)cc2)c1
InChIKey: BXHVZWNKTMYVHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 651.8, ALogP 5.68, HBA 7, HBD 1, PSA 97.41, QED 0.28
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COc1ccc(C23CC4CC(CC(C(=O)N5CCc6cc(OC)c(OC)cc6C5)(C4)C2)C3)cc1
InChIKey: GYVVGEZWBYIVER-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 638.76, ALogP 5.93, HBA 7, HBD 1, PSA 103.4, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc(C#N)c5)cc1)(C4)C3)CC2
InChIKey: AELBOLRAJBHJSP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 605.74, ALogP 6.02, HBA 6, HBD 1, PSA 100.89, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc6cccnc56)cc1)(C4)C3)CC2
InChIKey: GYHNFQYONGGRTE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 631.77, ALogP 6.69, HBA 6, HBD 1, PSA 89.99, QED 0.23
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCOCC3)o2)ccc2[nH]ccc12
InChIKey: VMRZSNDAPJYPND-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 413.48, ALogP 4.58, HBA 6, HBD 2, PSA 90.11, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCSCC3)o2)ccc2[nH]ccc12
InChIKey: JTUGJZFQRMCZQW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 429.55, ALogP 5.3, HBA 6, HBD 2, PSA 80.88, QED 0.45
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)nc2)ccc2[nH]ccc12
InChIKey: RCKVYOXLMHAPMO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.55, ALogP 4.3, HBA 6, HBD 2, PSA 83.87, QED 0.48
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cncc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: HNEPHSYDSCBQIV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.55, ALogP 4.3, HBA 6, HBD 2, PSA 83.87, QED 0.48
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCCCC3)o2)ccc2[nH]ccc12
InChIKey: GHCPXYAHSHXFSC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 411.51, ALogP 5.73, HBA 5, HBD 2, PSA 80.88, QED 0.44
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCCC3)o2)ccc2[nH]ccc12
InChIKey: FDIBZBJWWAQEFA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.48, ALogP 5.34, HBA 5, HBD 2, PSA 80.88, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)ccn23)n(C)c1=O
InChIKey: AOAWROOBGZLWJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.51, ALogP 0.9, HBA 9, HBD 0, PSA 72.71, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCn2ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: RJWDXQQJQDKNAH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 451.53, ALogP 0.91, HBA 10, HBD 0, PSA 81.94, QED 0.43
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4)cn3)CC2)c2ncccc21
InChIKey: FJAKPAPUGHHPRR-QXONSOMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 400.44, ALogP 3.73, HBA 6, HBD 1, PSA 94.07, QED 0.67
Compound (SMILES): CC(C)=CCOc1ccc(/C=C/C(=O)O)cc1
InChIKey: VWGXUJRWFSNPCG-VMPITWQZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using TMPD as substrate preincubated for 15 mins
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 232.28, ALogP 3.13, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN(C)C)cc2)ccc2[nH]ccc12
InChIKey: DEAHYBLYNUJAIJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.48, ALogP 5.22, HBA 4, HBD 2, PSA 67.74, QED 0.5
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cccc(CN(C)C)c2)ccc2[nH]ccc12
InChIKey: GQDKNFXTRUBAEB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 381.48, ALogP 5.22, HBA 4, HBD 2, PSA 67.74, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)o1
InChIKey: OGFRRHMGGJQLRU-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.5, ALogP 5.59, HBA 5, HBD 2, PSA 80.88, QED 0.42
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2coc(CN3CCC(N(C)C)CC3)c2)ccc2[nH]ccc12
InChIKey: SNIZLDGVUOKDEA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 454.58, ALogP 5.27, HBA 6, HBD 2, PSA 84.12, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)ccn23)n(C)c1=O
InChIKey: AEQRKKLCVSMSAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.95, ALogP 1.55, HBA 9, HBD 0, PSA 72.71, QED 0.46
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2)CC1
InChIKey: GQBKCNRAKIZTLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.53, ALogP 1.21, HBA 9, HBD 0, PSA 72.71, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n2CC(C(=O)NCCN2CCN(c4cccc(Cl)c4)CC2)N3)n(C)c1=O
InChIKey: DWISZPQDQMWCKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 15 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 486.96, ALogP -0.18, HBA 10, HBD 2, PSA 109.43, QED 0.51
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4cccc(F)c4)cn3)CC2)c2ccncc21
InChIKey: MRYBNOQNOJJVQK-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2coc(CN3CCN(C(C)C)CC3)c2)ccc2[nH]ccc12
InChIKey: YTAXZQBKZAMFER-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 454.58, ALogP 5.27, HBA 6, HBD 2, PSA 84.12, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2coc(CN3CCN(C4CCCC4)CC3)c2)ccc2[nH]ccc12
InChIKey: PCMKNGBJTSLXPM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 480.62, ALogP 5.81, HBA 6, HBD 2, PSA 84.12, QED 0.36
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccc(F)cc4)cn3)CC2)c2ccncc21
InChIKey: IBTHHRGURYDPKM-CWSKOGRWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: BIQBLMZWRXRLPF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 465.56, ALogP 1.22, HBA 10, HBD 0, PSA 81.94, QED 0.43
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NSAFBDJYALKWHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.98, ALogP 1.86, HBA 9, HBD 0, PSA 72.71, QED 0.45
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccccc2CN(C)C)ccc2[nH]ccc12
InChIKey: PFLNTCJFHFSURE-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.48, ALogP 5.22, HBA 4, HBD 2, PSA 67.74, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: GANDOFQJHIQVLA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 497.6, ALogP 2.57, HBA 9, HBD 0, PSA 72.71, QED 0.36
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4OCF)cn3)CC2)c2ccncc21
InChIKey: YMJQVIARIMKYDV-AOVWKMQPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 448.45, ALogP 4.04, HBA 7, HBD 1, PSA 103.3, QED 0.59
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: AZEVIHVCFXQWCI-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.56, ALogP 4.9, HBA 5, HBD 2, PSA 70.98, QED 0.47
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cccc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: AJWYNSXOWAWFRT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.56, ALogP 4.9, HBA 5, HBD 2, PSA 70.98, QED 0.47
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)s2)ccc2[nH]ccc12
InChIKey: JNXDDALKPXMKQB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.59, ALogP 4.96, HBA 6, HBD 2, PSA 70.98, QED 0.46
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: SBAQCVSNQSZXAF-WVQHILGCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 399.45, ALogP 4.34, HBA 5, HBD 1, PSA 81.18, QED 0.66
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4)cn3)CC2)c2cccnc21
InChIKey: WYTMQOGADPADEK-QXONSOMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 400.44, ALogP 3.73, HBA 6, HBD 1, PSA 94.07, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4cccc(OCF)c4)cn3)CC2)c2ccncc21
InChIKey: OLWIWKGPMHNLII-AOVWKMQPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 448.45, ALogP 4.04, HBA 7, HBD 1, PSA 103.3, QED 0.59
Compound (SMILES): COc1c(OCC=C(C)C)ccc2ccc(=O)oc12
InChIKey: KBHJUIRMCYXTBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of mouse brain MAO-B
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 260.29, ALogP 3.15, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIKey: FBLJJMPPZKDLDJ-DMBLRCPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 652.8, ALogP 2.92, HBA 6, HBD 6, PSA 169.65, QED 0.13
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIKey: XAWPZZPZRCUIDR-XHPANXIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 613.76, ALogP 2.44, HBA 6, HBD 5, PSA 153.86, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIKey: IRQJYTHTLNHEDS-QVBNWNEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 624.74, ALogP 2.28, HBA 6, HBD 6, PSA 169.65, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIKey: FFJZWXQQTXSXFM-GDNYIZLESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: Ki = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 585.71, ALogP 1.8, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCc1ccccc1
InChIKey: BDVRZLFOEXKBFR-BKHJTQGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 610.72, ALogP 1.89, HBA 6, HBD 6, PSA 169.65, QED 0.14
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIKey: FFJZWXQQTXSXFM-OCDVNBFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 585.71, ALogP 1.8, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4F)cn3)CC2)c2cccnc21
InChIKey: KEVFPIFYYIABNL-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCOCC3)cc2)ccc2[nH]ccc12
InChIKey: PJGVITFBPVCDNT-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.52, ALogP 4.99, HBA 5, HBD 2, PSA 76.97, QED 0.47
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4)cn3)CC2)c2cnccc21
InChIKey: FKUKLHAZIYEBJX-QXONSOMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 400.44, ALogP 3.73, HBA 6, HBD 1, PSA 94.07, QED 0.67
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cccc(CN3CCOCC3)c2)ccc2[nH]ccc12
InChIKey: OBVZNBSDRAGXLG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 423.52, ALogP 4.99, HBA 5, HBD 2, PSA 76.97, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: IFNDRFYBHSYWBF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 527.63, ALogP 2.57, HBA 10, HBD 0, PSA 81.94, QED 0.32
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4F)cn3)CC2)c2cnccc21
InChIKey: FCHGVOIDPLAAKF-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4cccc(F)c4)cn3)CC2)c2cnccc21
InChIKey: BLRSFXNYURWJSG-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): C#Cc1cccc(-c2csc(CN3CCN(C)CC3)c2)c1Cc1ccc2c(c1C)C=CC2
InChIKey: SJLWKRZGICWCDL-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 438.64, ALogP 5.61, HBA 3, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4cccc(F)c4)cn3)CC2)c2cccnc21
InChIKey: XUCUTXVLHKCSAF-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4OCF)cn3)CC2)c2cccnc21
InChIKey: WZBFDRUPLBYZSJ-AOVWKMQPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 448.45, ALogP 4.04, HBA 7, HBD 1, PSA 103.3, QED 0.59
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4cccc(OCF)c4)cn3)CC2)c2cccnc21
InChIKey: ZDFDSFHWOKGARX-AOVWKMQPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 448.45, ALogP 4.04, HBA 7, HBD 1, PSA 103.3, QED 0.59
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccc(F)cc4)cn3)CC2)c2cnccc21
InChIKey: DRTFYIISEIDZMV-CWSKOGRWSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 418.43, ALogP 3.87, HBA 6, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ncc(-c4ccccc4OCF)cn3)CC2)c2cnccc21
InChIKey: FWLHMGTVSANAAF-AOVWKMQPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 448.45, ALogP 4.04, HBA 7, HBD 1, PSA 103.3, QED 0.59
Compound (SMILES): C#Cc1cccc(-c2ccc(CN3CCN(C)CC3)o2)c1Cc1ccc2c(c1C)C=CC2
InChIKey: OLTHFAIHFDAJGG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP kinase assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 422.57, ALogP 5.14, HBA 3, HBD 0, PSA 19.62, QED 0.53
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: PXCZHJKWNFOZHN-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.5, ALogP 5.42, HBA 3, HBD 1, PSA 55.13, QED 0.64
Compound (SMILES): O=C(NC1(c2ccccc2F)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: DSKPTPDIDFLVRX-RTBURBONSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.49, ALogP 5.56, HBA 3, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccccc12
InChIKey: WJUKBFDMOLVPQJ-CMDGGOBGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.63, ALogP 4.48, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccc(F)cc12
InChIKey: PFDXMBZDTBHXJB-QPJJXVBHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 492.62, ALogP 4.62, HBA 5, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): O=C(NC1(c2ccccc2)CC(F)C1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: XUDUEYXMIRRHJM-IYZJKTGWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.49, ALogP 5.37, HBA 3, HBD 1, PSA 55.13, QED 0.62
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2cccc(C(F)(F)F)c2O)on1
InChIKey: NNDNJRNRAPEWFB-QZTJIDSGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.49, ALogP 6.15, HBA 4, HBD 2, PSA 75.36, QED 0.47
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)oc2ccccc12
InChIKey: SBALHPKLSNFVNC-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 444.54, ALogP 3.67, HBA 5, HBD 2, PSA 87.47, QED 0.6
Compound (SMILES): CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC
InChIKey: BYOSWWXWRKDSMR-MDZDMXLPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.62, ALogP 3.76, HBA 6, HBD 1, PSA 84, QED 0.57
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CN3)oc2ccccc12
InChIKey: WXQZIOKWFUYPNX-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 390.44, ALogP 2.85, HBA 5, HBD 2, PSA 87.47, QED 0.67
Compound (SMILES): CC(O)(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: FZEMPTLYQJKICO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 454.49, ALogP 4.78, HBA 4, HBD 1, PSA 45.59, QED 0.58
Compound (SMILES): CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cc(=O)n(C)cc23)cn1
InChIKey: DGQYAOWRSYHPCE-ZXPTYKNPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 494.54, ALogP 3.87, HBA 7, HBD 0, PSA 68.95, QED 0.38
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccc(O)cc2)on1
InChIKey: SCWIGWXTGLANFV-NHCUHLMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.49, ALogP 5.13, HBA 4, HBD 2, PSA 75.36, QED 0.62
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)sc2ccccc12
InChIKey: OXMSFBSPAWXFTQ-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.5, ALogP 4.16, HBA 4, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CCN3)oc2ccccc12
InChIKey: ORLQRNJZLPRIRD-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.47, ALogP 3.24, HBA 5, HBD 2, PSA 87.47, QED 0.65
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2cccc(OC(F)(F)F)c2O)on1
InChIKey: QQSBABJQWAGNDV-QZTJIDSGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.49, ALogP 6.03, HBA 5, HBD 2, PSA 84.59, QED 0.44
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CC1(CCNCC1)C(=O)N2
InChIKey: JMNNUBSJEUEKKR-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 443.55, ALogP 3.11, HBA 5, HBD 2, PSA 79.26, QED 0.61
Compound (SMILES): O=C(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: RRZYXZCEHAPBIS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.45, ALogP 4.75, HBA 4, HBD 0, PSA 42.43, QED 0.44
Compound (SMILES): O=C(NC1(c2ccccc2)CCCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: QMFCVUBOUYDJOF-FGZHOGPDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.52, ALogP 5.81, HBA 3, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): O/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1
InChIKey: CFUPTNNNCZABDF-KRUMMXJUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 453.46, ALogP 4.75, HBA 5, HBD 1, PSA 57.95, QED 0.27
Compound (SMILES): O=C(NC1(c2ccccc2)CCCCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1
InChIKey: HJMOYONFUOKYTR-DHIUTWEWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.55, ALogP 6.2, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2Cl)on1
InChIKey: PPVUIGUDYSYBBA-RTBURBONSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.94, ALogP 6.07, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCCN3)oc2ccccc12
InChIKey: RZPNYZPFZNZBND-CMDGGOBGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.49, ALogP 3.71, HBA 5, HBD 2, PSA 70.4, QED 0.66