lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21)NCc1ccco1
InChIKey: PESUPVJYOACSIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.83, ALogP 3.39, HBA 4, HBD 2, PSA 76.27, QED 0.71
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cc(Cl)ccc3F)cn21)NCc1ccco1
InChIKey: WXUASMCUCJXLCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 2406 nM (pChEMBL 5.619999885559082)
Descriptors: MW 401.82, ALogP 3.53, HBA 4, HBD 2, PSA 76.27, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc2n(c1)C(CC(=O)NCc1ccco1)CNC2=O
InChIKey: WGVAYUCPTIUNJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.86, ALogP 3.7, HBA 4, HBD 2, PSA 76.27, QED 0.69
Compound (SMILES): NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1
InChIKey: MCZCAWWHZGEUFE-ZWKOTPCHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 407.45, ALogP 2.18, HBA 5, HBD 3, PSA 102.04, QED 0.55
Compound (SMILES): NC[C@@H](NC(=O)C[C@@H]1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1
InChIKey: MCZCAWWHZGEUFE-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.45, ALogP 2.18, HBA 5, HBD 3, PSA 102.04, QED 0.55
Compound (SMILES): NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)c1ccccc1
InChIKey: FRTFBLDBKLPEEG-VQTJNVASSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 406.46, ALogP 2.79, HBA 4, HBD 3, PSA 89.15, QED 0.59
Compound (SMILES): O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)C1CCCCC1
InChIKey: LVPUPCZWFVIOGD-VQTJNVASSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.49, ALogP 3.03, HBA 4, HBD 3, PSA 83.36, QED 0.68
Compound (SMILES): O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)c1ccccc1
InChIKey: RCYKJOARDMHTPJ-VQTJNVASSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 407.45, ALogP 2.82, HBA 4, HBD 3, PSA 83.36, QED 0.59
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1cccc(Cl)c1)CC2
InChIKey: FYEBGZDULBQGEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 359.86, ALogP 3.22, HBA 4, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)sc2n1
InChIKey: YEDOJNFKHXVFHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 520.53, ALogP 5.52, HBA 6, HBD 2, PSA 74.49, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2sc3nc(C)cc(C)c3c2N)CC1
InChIKey: KUBIIYUHICAQBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 481.67, ALogP 4.23, HBA 7, HBD 2, PSA 83.72, QED 0.45
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[nH]1
InChIKey: RWBDYOUHRBKWMC-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.67, ALogP 3.13, HBA 8, HBD 6, PSA 121.88, QED 0.15
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: FTILCKRWMSJYSB-ZWEKWIFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-deltorphin 2 from human delta-opioid receptor transfected in CHO-K1 cell by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.6, ALogP 3.96, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: ZHKYFXNJJRCRFO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 558, ALogP 5.71, HBA 6, HBD 1, PSA 62.11, QED 0.32
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1
InChIKey: AGELGZUNOBHRLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.01, ALogP 6, HBA 4, HBD 1, PSA 49.64, QED 0.36
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LNTJQFBTDQICKN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.47, ALogP 6.52, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NPSUKLHLCCMRQW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.47, ALogP 6.52, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: CYCDARWXZPYIBX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.02, ALogP 6.76, HBA 5, HBD 1, PSA 58.87, QED 0.27
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: OJICYBSWSZGRFB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.02, ALogP 6.76, HBA 5, HBD 1, PSA 58.87, QED 0.27
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc2cn[nH]c2cc1Cl
InChIKey: BIWXFLAZRBTWMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 296.68, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): Cc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: NXFIEIXVSJMOQL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 276.26, ALogP 4.56, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1(CS)CCCC1)C(=O)O
InChIKey: VYDZHYRRODGVRG-ZETCQYMHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human Aminopeptidase N using L-Ala-beta-NA as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.33, ALogP 0.52, HBA 4, HBD 4, PSA 103.7, QED 0.53
Compound (SMILES): C[S+]([O-])CC[C@H](N)CS.O=C(O)C(F)(F)F
InChIKey: GHIZSDRJSYGDOW-DZXBWKEJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human Neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 167.3, ALogP 0.01, HBA 3, HBD 2, PSA 49.08, QED 0.46
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(CO)c2)s1
InChIKey: OTTUKFWYXDYDMT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 microsomal fraction using [2, 4, 6, 7-3H]-estradiol as substrate after 20 mins by HPLC analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 310.37, ALogP 3.84, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(CO)cc2)s1
InChIKey: SQPBDFYKEJXWKE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 microsomal fraction using [2, 4, 6, 7-3H]-estradiol as substrate after 20 mins by HPLC analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.37, ALogP 3.84, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1
InChIKey: NSSGWTVHLIFHPL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 microsomal fraction using [2, 4, 6, 7-3H]-estradiol as substrate after 20 mins by HPLC analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 338.43, ALogP 5.14, HBA 4, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC(C)COc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1
InChIKey: WRPCMMUXHGQTKF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 microsomal fraction using [2, 4, 6, 7-3H]-estradiol as substrate after 20 mins by HPLC analysis
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.46, ALogP 5.39, HBA 4, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(Sc2cccc(O)c2)s1
InChIKey: QOCIKMMKHWLHLG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 microsomal fraction using [2, 4, 6, 7-3H]-estradiol as substrate after 20 mins by HPLC analysis
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 328.41, ALogP 4.54, HBA 5, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(S(=O)(=O)c2cccc(O)c2)s1
InChIKey: OHKBLZISDQSAFR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 microsomal fraction using [2, 4, 6, 7-3H]-estradiol as substrate after 20 mins by HPLC analysis
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.41, ALogP 3.22, HBA 6, HBD 2, PSA 91.67, QED 0.7
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(Sc2cccc(O)c2)s1
InChIKey: DNFHYOQFRSFKFW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 microsomal fraction using [2, 4, 6, 7-3H]-estradiol as substrate after 20 mins by HPLC analysis
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 328.41, ALogP 4.54, HBA 5, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(S(=O)(=O)c2cccc(O)c2)s1
InChIKey: ICCXSVUUTBXBOY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 microsomal fraction using [2, 4, 6, 7-3H]-estradiol as substrate after 20 mins by HPLC analysis
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.41, ALogP 3.22, HBA 6, HBD 2, PSA 91.67, QED 0.7
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: KPLDUFFSXVTMOF-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.37, ALogP 3.18, HBA 6, HBD 3, PSA 99.61, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc2cc[nH]c2c1
InChIKey: WQZCQSZZPWAGRX-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.52, ALogP 3.38, HBA 5, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(F)c1
InChIKey: XHQBOSUFOHFXGZ-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.92, ALogP 3.69, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(C#N)c(Cl)c1
InChIKey: CCQSGDMLTCISMB-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.96, ALogP 3.81, HBA 6, HBD 2, PSA 103.17, QED 0.71
Compound (SMILES): CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: JRRKWFRTDFOWAB-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 502.62, ALogP 3.96, HBA 7, HBD 6, PSA 132.63, QED 0.17
Compound (SMILES): CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIKey: HJLOLWXGFOKVSM-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 578.71, ALogP 5.63, HBA 7, HBD 6, PSA 132.63, QED 0.11
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C
InChIKey: YLABXLIBUBLBLD-NPVFZVCGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 659.73, ALogP 4.68, HBA 11, HBD 0, PSA 147.69, QED 0.18
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: JSWMYIDCXMVIHJ-ZWEKWIFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 486.49, ALogP 5.27, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)N1CCN[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: BEEJIBZAJIEISV-HBFSDRIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-deltorphin 2 from human delta-opioid receptor transfected in CHO-K1 cell by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.47, ALogP 2.05, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: LWDJYEJRZVMWMH-HBFSDRIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-deltorphin 2 from human delta-opioid receptor transfected in CHO-K1 cell by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1CCC[C@@H]2N1CCCC1
InChIKey: PAVYSOUZQLFNIW-QKNQBKEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 2355 nM (pChEMBL 5.630000114440918)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: PPHJNQDDPYIFET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 292.26, ALogP 4.26, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc2cn[nH]c2cc1OCC1CC1
InChIKey: BZTMKWCWKFEAKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.33, ALogP 5.04, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): FC(F)(F)Oc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: XOQQYLAKAJMBHH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.23, ALogP 5.15, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): O=C(O)C1=C[C@H](O)[C@@H]2C[C@H]3[C@H](CC/C=C/Cc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: AIMOZZMOIMJWIV-WXFJFHOUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescein-labeled BID from His-tagged MCL-1 (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 392.5, ALogP 3.96, HBA 3, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): CC1=C(/C=N/NC(N)=S)C(C)(C)CC=C1
InChIKey: VFYYWCMVLMGLKX-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in insect cells assessed as inhibition of oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 223.34, ALogP 2.11, HBA 2, HBD 2, PSA 50.41, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc3c(NCP(=O)(O)O)ncnc3s2)cc1
InChIKey: XFTKJMGEXNVSAO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS by isothermal titration colorimetry in absence of Mg2+ ions
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 335.33, ALogP 3.21, HBA 5, HBD 3, PSA 95.34, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: RZIVHWYBTWTWME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 396.96, ALogP 4.32, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: TUZNGRNEPJAFOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.99, ALogP 4.71, HBA 4, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)OC(C)(C)C)CC1
InChIKey: CJBOUVOUANDQQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.45, ALogP 2.34, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)OC(C)(C)C)CC1
InChIKey: LJPFHXAKXNKRIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 349.48, ALogP 2.73, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)OC(C)(C)C)CC1
InChIKey: KONGZRYXSLUXFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 363.5, ALogP 3.12, HBA 5, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)OC(C)(C)C)CC1
InChIKey: VKNBNIUPOKNKDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.53, ALogP 3.51, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNC(=O)OC(C)(C)C)CC1
InChIKey: MDOWWNIPKFDTJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 391.56, ALogP 3.9, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIKey: KGFRNHHUAVUXQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 459.02, ALogP 3.86, HBA 6, HBD 3, PSA 91.48, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIKey: AWYHXTJQEWRWOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 473.04, ALogP 4.25, HBA 6, HBD 3, PSA 91.48, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)c1cc2ccccc2oc1=O
InChIKey: WJVGPUXVQPSDBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.28, ALogP 2.32, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): O=C(/C=C/C#Cc1ccccc1)NC1=C(C(=O)O)CCCC1
InChIKey: OSXLZFYQTTVPCW-NTUHNPAUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 295.34, ALogP 2.62, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CC1=C(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(C)(C)CC=C1
InChIKey: YEAKFLVADADSOY-RGVLZGJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in insect cells assessed as inhibition of oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.46, ALogP 5.42, HBA 6, HBD 1, PSA 80.42, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc3c(NC(c4ccccc4)P(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: PFXYHQNXBPLXID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.87, ALogP 5.61, HBA 5, HBD 3, PSA 95.34, QED 0.35
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O
InChIKey: YHYKUSGACIYRML-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: HTRF FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide). This substrate contained an N-terminal QSY7 moiety that served as a quencher of the C-terminal Europium fluorophore (620 nm Em). In the absence of enzyme activity, 620 nm fluorescence was low in the assay and increased linearly over 3 hours in the presence of uninhibited BACE1 enzyme. Inhibition of BACE1 cleavage of the QSY7-APPswe-Eu substrate by inhibitors was manifested as a suppression of 620 nm fluorescence.Varying concentrations of inhibitors at 3x the final desired concentration in a volume of 10 ul were preincubated with purified human BACE1 catalytic domain (3 nM in 10 ul) for 30 minutes at 30 C. in reaction buffer containing 20 mM Na-Acetate pH 5.0.
Measurement: Ki = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 409.42, ALogP 1.42, HBA 6, HBD 2, PSA 117.75, QED 0.79
Compound (SMILES): O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: NPDKXVKJRHPDQT-IYARVYRRSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at IP receptor in human primary platelets assessed as inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 431.92, ALogP 5.52, HBA 4, HBD 1, PSA 76.07, QED 0.59
Compound (SMILES): O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: TWFRCSHLWKJBQH-UXQCFNEQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.38, ALogP -1.14, HBA 6, HBD 3, PSA 128.28, QED 0.55
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
InChIKey: MPYACSQFXVMWNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.46, ALogP 3.23, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK2 in human whole blood assessed as inhibition of IL-6-induced STAT-1 phosphorylation preincubated for 45 mins followed by IL-6 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.51, ALogP 1.98, HBA 7, HBD 1, PSA 96.67, QED 0.67
Compound (SMILES): Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1
InChIKey: FCRFVPZAXGJLPW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to histamine H4 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 392.55, ALogP 4.48, HBA 5, HBD 2, PSA 69.73, QED 0.61
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIKey: CMJCXYNUCSMDBY-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 540.02, ALogP 3.91, HBA 9, HBD 3, PSA 140.13, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1
InChIKey: QSPOQCXMGPDIHI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 83.16 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.61, ALogP 5.01, HBA 4, HBD 1, PSA 79, QED 0.63
Compound (SMILES): COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIKey: QRPZBKAMSFHVRW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human liver microsome CYP2B6 using bupropion as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.49, ALogP 1.63, HBA 8, HBD 1, PSA 126.31, QED 0.34
Compound (SMILES): c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1
InChIKey: HKHCSWPSUSWGLI-CABCVRRESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 209.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: GYQYAJJFPNQOOW-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 552.72, ALogP 2.7, HBA 10, HBD 3, PSA 121.11, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](C)NC1=O
InChIKey: HDHDTKMUACZDAA-PHNIDTBTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.1514 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1117.33
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChIKey: KXBDTLQSDKGAEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 423.45, ALogP 4.25, HBA 7, HBD 3, PSA 97.4, QED 0.33
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
InChIKey: UPZWINBEAHDTLA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.77, ALogP 4.08, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl
InChIKey: VFRAXTZDILCRKY-OWRGXFNZSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human Nap2B isoform-A expressed in HEK293 cells assessed as reduction in sodium-dependent 33Pi uptake after 23 mins by TopCount liquid scintillation counting method
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1145.07
Compound (SMILES): CCCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)c1ccccc1
InChIKey: MUAGOTOIUSHWFP-VIPNNZIHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against human leukocyte elastase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 937.11, ALogP 2.78, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NN(CC)C(=O)N[C@@H](C)c1ccccc1)C(C)C
InChIKey: NNNSRTOOTNLZLC-DQPRJFCNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against human leukocyte elastase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 909.05, ALogP 2, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NSTRIRCPWQHTIA-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 988.18, ALogP -2.5, HBA 13, HBD 10, PSA 362.51, QED 0.07
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)([O-])[O-])[C@@H]1OCC[C@@H](CCCCCCC)OC.[Na+].[Na+].[Na+].[Na+]
InChIKey: FEMINZOAAWPBPP-RHMAUSBNSA-J
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human HL60 cells assessed as inhibition of LPS-induced cytokine production
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1313.68
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2
InChIKey: KXGCNMMJRFDFNR-WDRJZQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1526.77
Compound (SMILES): CCOC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIKey: ULLNJSBQMBKOJH-VIVFLBMVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.59, ALogP 4.5, HBA 6, HBD 1, PSA 66.38, QED 0.39
Compound (SMILES): CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChIKey: WDLWHQDACQUCJR-PBFPGSCMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.43, ALogP 0.71, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): Fc1ccc(Oc2nccc3[nH]ccc23)cc1
InChIKey: ISIATOZGACZZRA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS/competitive screening assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 228.23, ALogP 3.49, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): C/C(CC(=O)c1ccccc1)=N/n1cnc2c(c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)c1=N
InChIKey: PZZJEQYEPHFHAO-STIRGTNZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 603.5, ALogP 4.88, HBA 8, HBD 2, PSA 136.19, QED 0.2
Compound (SMILES): CC1=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=NC(c2ccccc2)=C1
InChIKey: WDRUXIHVCWZQCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 585.49, ALogP 5.71, HBA 7, HBD 1, PSA 105.41, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCC(=O)N(C)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: RUSICYIVUADRSX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE2254 from human alpha1d receptor expressed in HEK293 cells
Measurement: Ki = 0.05623 nM (pChEMBL 10.25)
Descriptors: MW 668.82, ALogP 4.5, HBA 9, HBD 2, PSA 119.98, QED 0.2
Compound (SMILES): Cn1c2c(O)cccc2c(=O)c2c3c(c4c(c21)C=CC(C)(C)O4)C=C(O)C(C)(C)O3
InChIKey: BJTMZDDORNSYCW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 4.65, HBA 6, HBD 2, PSA 80.92, QED 0.53
Compound (SMILES): Cn1c2c(O)cccc2c(=O)c2c3occc3c3c(c21)C=CC(C)(C)O3
InChIKey: ODAXTUBDQMPXJB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.37, ALogP 4.33, HBA 5, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): COc1c(O)ccc2c(=O)c3c(O)cc4c(c3[nH]c12)C=CC(C)(C)O4
InChIKey: COUZVMMRGYONAQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-fused CLK1 expressed in Escherichia coli cells assessed as inhibition of phosphate incorporation using GRSRSRSRSRSR and [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.35, ALogP 3.29, HBA 5, HBD 3, PSA 91.78, QED 0.59
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(F)c(Cl)c1)[C@H](C)O)CC2
InChIKey: YQFJDSNMHVPEBE-KPZWWZAWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.9, ALogP 3.28, HBA 5, HBD 3, PSA 90.38, QED 0.69
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CN)c1ccc(F)c(Cl)c1)CC2
InChIKey: OYQCTXJSPXUAFH-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 406.89, ALogP 2.86, HBA 5, HBD 3, PSA 96.17, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: UXQGJOGBIHMDHQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.84, ALogP 4.08, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): C#Cc1cccc(Nc2nc(C)nc3oc(C)cc23)c1
InChIKey: LYSQWVNEFZTXHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 263.3, ALogP 3.56, HBA 4, HBD 1, PSA 50.95, QED 0.72
Compound (SMILES): Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2cc(C)oc2n1
InChIKey: FSSSCYOUDUBIGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 307.27, ALogP 4.6, HBA 4, HBD 1, PSA 50.95, QED 0.75
Compound (SMILES): Cc1nc(Nc2cccc3[nH]ccc23)c2cc(C)oc2n1
InChIKey: ZSCAQLQIHHLYDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 278.31, ALogP 4.06, HBA 4, HBD 2, PSA 66.74, QED 0.58
Compound (SMILES): COc1ccc(Nc2nc(C)nc3oc(C)cc23)cc1
InChIKey: SFTLZKDAWSMUNG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 269.3, ALogP 3.59, HBA 5, HBD 1, PSA 60.18, QED 0.79
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1
InChIKey: KVMLMFRXRZLEGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 283.33, ALogP 3.62, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
InChIKey: HFGGBALVQWJPIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 297.36, ALogP 4.01, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
InChIKey: QPQFPSZHEIFSMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 311.38, ALogP 4.4, HBA 5, HBD 0, PSA 51.39, QED 0.7
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2ccco2)c1
InChIKey: GAJQPJGSOQBXHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 4.4, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2cccs2)c1
InChIKey: QBEMGJXUXLYSRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 4.87, HBA 6, HBD 1, PSA 56.27, QED 0.56