lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: APFXRXGTYBRQJC-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 515.64, ALogP 4.35, HBA 5, HBD 3, PSA 110.52, QED 0.32
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccccc1
InChIKey: TVVRKNMDJNTDNA-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 574.12, ALogP 5.42, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccccc1)[S+]2[O-]
InChIKey: AUZHDTDROMEYNY-BKURMEPSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 278.37, ALogP 2.24, HBA 3, HBD 0, PSA 49.36, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Br)cc1)[S+]2[O-]
InChIKey: NKUSUAHXFNBDLN-ZUEZHWLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 357.27, ALogP 3.01, HBA 3, HBD 0, PSA 49.36, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)[S+]2[O-]
InChIKey: MIMHZFDDUBVDSD-CXGUPKKZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 347.26, ALogP 3.55, HBA 3, HBD 0, PSA 49.36, QED 0.61
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CNC3CCCCC3)ccc21
InChIKey: VMHWKJXFQNGBJT-CZNDPXEESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 597.78, ALogP 6.31, HBA 5, HBD 3, PSA 96.53, QED 0.2
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCC3)ccc21
InChIKey: JCFWMGLQLSOSOF-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 569.73, ALogP 5.49, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCOCC3)ccc21
InChIKey: AZKBBIWPORIMHR-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 585.73, ALogP 4.72, HBA 6, HBD 2, PSA 96.97, QED 0.3
Compound (SMILES): CC1CCCC(C)N1Cc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: WOFRNMWURPZWBM-NELRVDDCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 611.81, ALogP 6.65, HBA 5, HBD 2, PSA 87.74, QED 0.22
Compound (SMILES): CNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: YBOAHXRPMWWGKO-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 529.66, ALogP 4.61, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N[C@H](CC(=O)N[C@@H]1CCOc2cc(CNC(C)(C)C)ccc21)c1ccccc1
InChIKey: RFZOXQFIPGWDKX-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 570.16, ALogP 5.59, HBA 5, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)c(Cl)c1)[S+]2[O-]
InChIKey: NOVZNQKONDWRRH-CXGUPKKZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 330.81, ALogP 3.04, HBA 3, HBD 0, PSA 49.36, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)c(F)c1)[S+]2[O-]
InChIKey: PSVMBYANDUIIMF-CXGUPKKZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 330.81, ALogP 3.04, HBA 3, HBD 0, PSA 49.36, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)c(F)c1)[S+]2[O-]
InChIKey: JLFVUZCFZROFLE-CXGUPKKZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 69000 nM (pChEMBL 4.160999774932861)
Descriptors: MW 314.35, ALogP 2.52, HBA 3, HBD 0, PSA 49.36, QED 0.62
Compound (SMILES): CCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: KNNCFFGIOCEQAR-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 543.69, ALogP 5, HBA 5, HBD 3, PSA 96.53, QED 0.26
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cc(Cl)c(F)cc1F)c1ccccc1
InChIKey: SDHWXODIKXBHDY-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 592.11, ALogP 5.56, HBA 5, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: JHCUZGSREIUIPD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 301.3, ALogP 2.41, HBA 4, HBD 2, PSA 84.86, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)[S+]2[O-]
InChIKey: MIMHZFDDUBVDSD-HJEQSESFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.26, ALogP 3.55, HBA 3, HBD 0, PSA 49.36, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(F)c1)[S+]2[O-]
InChIKey: PSVMBYANDUIIMF-HJEQSESFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 330.81, ALogP 3.04, HBA 3, HBD 0, PSA 49.36, QED 0.62
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1S2
InChIKey: XDVKKPZOVYWLDP-WCRCJTMVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 329.25, ALogP 4.59, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: RXMOHCXBCOKQLM-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 557.72, ALogP 5.39, HBA 5, HBD 3, PSA 96.53, QED 0.24
Compound (SMILES): CC(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: XXIKNRGNOGONCG-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 593.64, ALogP 5.39, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@@H]1S2
InChIKey: XDVKKPZOVYWLDP-NCWAPJAISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.25, ALogP 4.59, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-LBLJTAPMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-AEAUWQGPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)CNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: IPSQDXSOUXFERT-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 571.74, ALogP 5.64, HBA 5, HBD 3, PSA 96.53, QED 0.22
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIKey: ITMDLIOIWKXESR-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 608.56, ALogP 6.07, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1S2
InChIKey: IOQGJGXQSJIUOX-UWIFGHOZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-VNTKDNAESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: POLHGSULGVCVRH-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 607.67, ALogP 5.78, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(C#N)cc1
InChIKey: WWESSKDHVYOOLA-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 566.2 nM (pChEMBL 6.25)
Descriptors: MW 614.69, ALogP 5.51, HBA 6, HBD 3, PSA 120.32, QED 0.29
Compound (SMILES): COCCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: DOOVVKGISQQLQL-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 609.64, ALogP 4.63, HBA 6, HBD 3, PSA 105.76, QED 0.2
Compound (SMILES): CC(C)CNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: UAXUURASZQTGIL-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 607.67, ALogP 5.64, HBA 5, HBD 3, PSA 96.53, QED 0.25
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CNC3CCC3)ccc21
InChIKey: NSDUYSBJPXNBES-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 605.65, ALogP 5.54, HBA 5, HBD 3, PSA 96.53, QED 0.26
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CN3CCCC3)ccc21
InChIKey: RWSNBZPLWHLFHV-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 605.65, ALogP 5.49, HBA 5, HBD 2, PSA 87.74, QED 0.32
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: DRRWMFNQXRLTHS-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 619.68, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: MJPJNZZHHPZRMW-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 571.74, ALogP 5.78, HBA 5, HBD 3, PSA 96.53, QED 0.24
Compound (SMILES): COCCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIKey: QVLNHQZPFVQQAJ-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 610.54, ALogP 4.92, HBA 6, HBD 3, PSA 105.76, QED 0.25
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1O2
InChIKey: PFFMWFZKIJIGTL-WCRCJTMVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@@H]1O2
InChIKey: PFFMWFZKIJIGTL-NCWAPJAISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-HNXNIXLTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN(C)Cc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: JZDWFVSJVHLGNS-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 543.69, ALogP 4.95, HBA 5, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RKPUOYPULMDEJF-ZOSWCECTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human opioid kappa receptor expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 835.14, ALogP 8.49, HBA 9, HBD 2, PSA 108.77, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: VOTCBKOYCAMWBJ-CELWHGEPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human opioid kappa receptor expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 819.1, ALogP 8.31, HBA 9, HBD 1, PSA 105.61, QED 0.11
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N(O)[C@H]1CN[C@H](C(N)=O)C1)N[N+](=O)[O-]
InChIKey: CTHMJCQUZVLLJU-CSMHCCOUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant endothelial NOS by hemoglobin capture assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 346.35, ALogP -3.17, HBA 8, HBD 7, PSA 212.73, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1Cc2cccc(c2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1
InChIKey: MEJRAHCJERXHEQ-FHWLQOOXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 476.53, ALogP -0.11, HBA 7, HBD 5, PSA 162.93, QED 0.15
Compound (SMILES): O=C(O)CN1CCN(CCn2c3c(c4ccccc42)C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@@H]3O6)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: LPTQLPVGJXPHOP-WUCGYPQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes
Measurement: Ki = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 786.93, ALogP 1.52, HBA 12, HBD 5, PSA 182.72, QED 0.19
Compound (SMILES): O=C(O)CN1CCN(CCCCCn2c3c(c4ccccc42)C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@@H]3O6)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: PIRQXHBJZXLQDF-WRMSQNFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 829.01, ALogP 2.69, HBA 12, HBD 5, PSA 182.72, QED 0.15
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): O=C1CCc2ccccc2N1
InChIKey: TZOYXRMEFDYWDQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 147.18, ALogP 1.57, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): N#CCC(=O)Cc1cccc(I)c1
InChIKey: KLMBVFZRVZAWFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type p66/p51 reverse transcriptase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 285.08, ALogP 2.32, HBA 2, HBD 0, PSA 40.86, QED 0.8
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-]
InChIKey: RMSWBHUVFNFNIZ-ZETCQYMHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.3, ALogP -2.05, HBA 6, HBD 6, PSA 155.12, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1
InChIKey: IUFRDGFKAVLPFZ-CSMHCCOUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](N)CN(O)CCN)N[N+](=O)[O-]
InChIKey: HUOGRSGQHCPAGO-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant endothelial NOS by hemoglobin capture assay
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 263.3, ALogP -1.95, HBA 7, HBD 6, PSA 166.56, QED 0.09
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: XSDAXWRCPTYNOD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Sus scrofa
UniProt: P04185
Assay: Inhibition of uPA in pig granulation tissue homogenate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 385.83, ALogP 0.93, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): NC(N)=Nc1nccc2ccc(S(N)(=O)=O)cc12
InChIKey: NRVVFOKWKSWIIV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 265.3, ALogP -0.21, HBA 4, HBD 3, PSA 137.45, QED 0.51
Compound (SMILES): NC(N)=Nc1nccc2ccc(S(=O)(=O)Nc3ccccc3)cc12
InChIKey: NNEJXIJKGKRBBF-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.4, ALogP 1.94, HBA 4, HBD 3, PSA 123.46, QED 0.49
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(N)(=O)=O)cc12
InChIKey: FXVHAOFNNRNCRJ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.74, ALogP 0.44, HBA 4, HBD 3, PSA 137.45, QED 0.55
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3CCCC3)cc12
InChIKey: QABOEPAYXSLSDJ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.86, ALogP 2.01, HBA 4, HBD 3, PSA 123.46, QED 0.56
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCC3)cc12
InChIKey: DEPFCMSTRPLWNG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.84, ALogP 1.08, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: LHTGLTHSUUMJCE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.84, ALogP 1.58, HBA 4, HBD 2, PSA 114.67, QED 0.64
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCC3)cc12
InChIKey: FKLXTEJVWZKEGC-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 411.87, ALogP 1.47, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WINDOIBEGFZUKU-DVERMALCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1737.01
Compound (SMILES): CSc1ncccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: MMMBXVPGDXDBMG-BCMFHJDGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human NPY2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1783.1
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: CAHMJFODGBXCBM-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 233.27, ALogP 3.45, HBA 2, HBD 0, PSA 40.86, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIKey: ABGIIXRNMHUKII-DHZHZOJOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.71, ALogP 4.24, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc12
InChIKey: SRDUSZRNFSZLPK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 419.85, ALogP 2.29, HBA 5, HBD 4, PSA 160.76, QED 0.36
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc12
InChIKey: OGVTZTLGWGTMLF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 419.85, ALogP 2.29, HBA 5, HBD 4, PSA 160.76, QED 0.36
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NCC(=O)O)cc12
InChIKey: NDLXLLJSLDEOHD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.78, ALogP 0.16, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NCCC(=O)O)cc12
InChIKey: FABBVURNVFOHRS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 371.81, ALogP 0.55, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCCC3)cc12
InChIKey: WGQAIRAOZLFUSH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 425.9, ALogP 1.86, HBA 5, HBD 4, PSA 160.76, QED 0.42
Compound (SMILES): CN(CC(=O)O)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: YSILPIWCDPHDRP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 371.81, ALogP 0.5, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCOCC3)cc12
InChIKey: ZHHDLYHTFLCWAS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 427.87, ALogP 0.71, HBA 6, HBD 4, PSA 169.99, QED 0.4
Compound (SMILES): CN1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)(C(=O)O)CC1
InChIKey: FZTVROFZUALKQE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 440.91, ALogP 0.62, HBA 6, HBD 4, PSA 164, QED 0.39
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)c3ccccc3)cc12
InChIKey: BPIQTAJUHXPPEI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 433.88, ALogP 2.07, HBA 5, HBD 3, PSA 151.97, QED 0.4
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3)cc12
InChIKey: ISCSYIIAJTXZIG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.9, ALogP 2.07, HBA 5, HBD 3, PSA 151.97, QED 0.37
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc12
InChIKey: MWEYSFQTTAFUFL-GFCCVEGCSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.84, ALogP 1.03, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XNLFHCPVTULKIV-VAWYXSNFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.29, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: MJYUMWOKEJNYEM-FMIVXFBMSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.31, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)CC3CCCC3)cc12
InChIKey: ZXCUCSAPANYTAE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 439.93, ALogP 2.06, HBA 5, HBD 3, PSA 151.97, QED 0.44
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc12
InChIKey: MWEYSFQTTAFUFL-LBPRGKRZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.84, ALogP 1.03, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc12
InChIKey: SFSCYVUZGPRXIE-CYBMUJFWSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.87, ALogP 1.42, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIKey: KGKFNDADSPFRCJ-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 272.73, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: WCTDCNDFJVKKHF-LURJTMIESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.81, ALogP 0.54, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: SGNWRRWWDNCCEY-GFCCVEGCSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 399.86, ALogP 1.18, HBA 5, HBD 4, PSA 160.76, QED 0.42
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIKey: FAPSQWJZKAIXNZ-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 256.73, ALogP 4.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: SGNWRRWWDNCCEY-LBPRGKRZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 399.86, ALogP 1.18, HBA 5, HBD 4, PSA 160.76, QED 0.42
Compound (SMILES): CN(C)CCN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: LIPQMUVUZWSFOR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 482.99, ALogP 1.74, HBA 6, HBD 3, PSA 155.21, QED 0.38
Compound (SMILES): CC(C)(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: ORKRWULAVSUPRP-LBPRGKRZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 413.89, ALogP 1.57, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): CCOC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIKey: ZLWOYEWRYSUZPY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 439.93, ALogP 1.95, HBA 6, HBD 3, PSA 149.76, QED 0.35
Compound (SMILES): CN(C)CCNC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIKey: LDQBNBQEPZPATR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.01, ALogP 1.06, HBA 6, HBD 4, PSA 155.8, QED 0.32
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)NCCO)CCCC3)cc12
InChIKey: GMVXGQPTGWRASV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 454.94, ALogP 0.49, HBA 6, HBD 5, PSA 172.79, QED 0.3
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccccc2)c1O
InChIKey: UIZYRMBJSZYZAK-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: YQUVIYVFJDEFDB-LBPRGKRZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 461.93, ALogP 2.46, HBA 5, HBD 3, PSA 151.97, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1
InChIKey: ZLMXAJNIWFZZSH-JXMROGBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): NC(=O)c1[nH]cnc1-c1ccc(Cl)c(Br)c1
InChIKey: IRCCCXMUSJGSMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type p66/p51 reverse transcriptase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 300.54, ALogP 2.59, HBA 2, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: UZCPXQNAFYGUOP-JZMIEXBBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 582.37, ALogP -3.42, HBA 16, HBD 9, PSA 279.92, QED 0.1
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: FWVUCDCDTDREPN-JZMIEXBBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at recombinant human P2Y14 receptor expressed in African green monkey COS7 cells co-transfected with Galphaqi assessed as stimulation of phospholipase Cbeta
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 582.37, ALogP -3.42, HBA 16, HBD 9, PSA 279.92, QED 0.1
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HSCJRCZFDFQWRP-JZMIEXBBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.13
Compound (SMILES): CC1(C)CC(NC(=O)/C=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)CC(C)(C)N1[O]
InChIKey: QZOKPZADMFTRFL-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 427.48, ALogP 3.85, HBA 5, HBD 3, PSA 122.91, QED 0.62
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)N4CCOCC4)CCCC3)cc12
InChIKey: UGFABUVNULNZNU-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 480.98, ALogP 1.24, HBA 6, HBD 3, PSA 153, QED 0.43
Compound (SMILES): CN1CCN(C(=O)C2(NS(=O)(=O)c3ccc4c(Cl)cnc(N=C(N)N)c4c3)CCCC2)CC1
InChIKey: KHAPOCZPLRRWRN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 494.02, ALogP 1.16, HBA 6, HBD 3, PSA 147.01, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: ATKADZVINWFQOE-SOFGYWHQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): NC(N)=Nc1nccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12
InChIKey: AOWXBWOMTITNDH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Sus scrofa
UniProt: P04185
Assay: Inhibition of uPA in pig granulation tissue homogenate
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 340.77, ALogP 3.16, HBA 3, HBD 3, PSA 114.59, QED 0.5
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCN3C(=O)NC(=O)C(=O)C3=O)cc2)cc1
InChIKey: JPOVFEACCADFBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.39, ALogP 0.12, HBA 8, HBD 3, PSA 155.74, QED 0.47
Compound (SMILES): Cc1n[nH]cc1-c1ccccc1
InChIKey: XTXZCNATVCIKTR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of protein kinase B
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 158.2, ALogP 2.39, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): CC(C)(CN)SCc1ccccc1
InChIKey: IISAYOQSSFFIFU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 195.33, ALogP 2.66, HBA 2, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): CN1CCCC1c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
InChIKey: BUYKZKKPQMDSSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.36, ALogP 1.72, HBA 6, HBD 3, PSA 98.58, QED 0.78
Compound (SMILES): c1ccc(-c2cn[nH]c2)cc1
InChIKey: GPGKNEKFDGOXPO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of protein kinase B
Measurement: IC50 = 135000 nM (pChEMBL 3.869999885559082)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): N=C(N)SCc1cc(Cl)cc(Cl)c1O
InChIKey: FGOAJBDSBNKXNW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.14, ALogP 2.83, HBA 3, HBD 3, PSA 70.1, QED 0.56
Compound (SMILES): N=C(N)Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: NAGIDXZSUSERRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 220.19, ALogP 0.78, HBA 4, HBD 4, PSA 133.72, QED 0.26
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4ncnc5[nH]cnc45)cc3)CCNCC2)cc1
InChIKey: HPWBHQIUIBFTQC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.89, ALogP 4.34, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): NC(=O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SCXAUENZKSNKQP-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 237.24, ALogP 0.72, HBA 6, HBD 3, PSA 109.33, QED 0.71
Compound (SMILES): O=C(NCC1CCCCC1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: MBAXAWROWFFEGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.41, ALogP 2.93, HBA 6, HBD 3, PSA 95.34, QED 0.8
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1
InChIKey: LZMOSYUFVYJEPY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 337.85, ALogP 4.4, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): COc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1
InChIKey: RCWHVQVJHLZELL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholineiodide substrate addition by Ellman's method
Measurement: IC50 = 30680 nM (pChEMBL 4.510000228881836)
Descriptors: MW 267.21, ALogP 2.72, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](NC(C)=O)Sc2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: JRWSZLDRIJBUBZ-GJCYDJOFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1551.28