lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIKey: CPJIMFZYHUTSJD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 383.45, ALogP 3.93, HBA 6, HBD 3, PSA 78.94, QED 0.58
Compound (SMILES): COc1cccc(C(=O)Nc2nc(C)cs2)c1
InChIKey: PAGPVSQZNPBQLP-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.31, ALogP 2.71, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C)n2)c1
InChIKey: RGDXTZSZZQXINX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against mGluR5 expressed in CHO cells assessed as inhibition of agonist-induced phosphoinositide hydrolysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 242.28, ALogP 2.65, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C)n2)c1
InChIKey: AKCGNQRHTCXVRF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against mGluR5 expressed in CHO cells assessed as inhibition of agonist-induced phosphoinositide hydrolysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 226.28, ALogP 2.95, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCCC[C@]12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: BLNDUDURVVLSLJ-GOSISDBHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 270.37, ALogP 4.26, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: FTEBGBCQCYMDPH-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 335.24, ALogP 4.59, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CCCC[C@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2
InChIKey: FTEBGBCQCYMDPH-QGZVFWFLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 335.24, ALogP 4.59, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)CN)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: VNNMDAONTZQHMG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 628.75, ALogP 6.42, HBA 7, HBD 2, PSA 97.43, QED 0.16
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: RWPOQZPGBVLTES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 586.7, ALogP 4.38, HBA 6, HBD 3, PSA 138.09, QED 0.25
Compound (SMILES): CC1C(=O)Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(C)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc21
InChIKey: XYAIZHLVUMDTTD-FGJIOPLASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 557.65, ALogP 6.44, HBA 5, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): CCC1C(=O)Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(CC)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc21
InChIKey: ALSKAAVFPMFBPY-KBHDRSMZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.71, ALogP 7.22, HBA 5, HBD 4, PSA 108.14, QED 0.14
Compound (SMILES): O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(Cc4ccccc4)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1Cc1ccccc1
InChIKey: ROVDJECCOOHFNB-BBAODPBISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 709.85, ALogP 8.89, HBA 5, HBD 4, PSA 108.14, QED 0.1
Compound (SMILES): CC(C)=C1C(=O)Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=C(C)C)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc21
InChIKey: DTRKRNROKKQXRF-MHZLTWQESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 609.73, ALogP 7.82, HBA 5, HBD 4, PSA 108.14, QED 0.13
Compound (SMILES): O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(F)(F)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1(F)F
InChIKey: PWUMDBSIGFBNJS-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 601.56, ALogP 6.42, HBA 5, HBD 4, PSA 108.14, QED 0.15
Compound (SMILES): CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)(C)O)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: XIKLJIKFVNUIBL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 657.78, ALogP 7.24, HBA 7, HBD 2, PSA 91.64, QED 0.15
Compound (SMILES): CCC(O)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: YTNQLXVWNVGYJS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of LHRH-stimulated arachidonic acid release in CHO cells expressing monkey LHRH receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 657.78, ALogP 7.24, HBA 7, HBD 2, PSA 91.64, QED 0.14
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2C#N)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: HWCMGUYIHRSLPS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 577.71, ALogP 6.47, HBA 8, HBD 0, PSA 84.56, QED 0.18
Compound (SMILES): CC(C)C(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)CO)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: YNVMGUYWLCGECX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 629.73, ALogP 6.46, HBA 7, HBD 2, PSA 91.64, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)NC(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1
InChIKey: QJUBUUVBIMQGRE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 540.62, ALogP 2.72, HBA 7, HBD 3, PSA 147.32, QED 0.31
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Nc2ccccc2)CC1
InChIKey: OPEAJKHCEYMQQC-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 598.54, ALogP 3.44, HBA 6, HBD 4, PSA 132.69, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=S)Nc1cccc(C#N)c1)C(=O)N[C@H]1CCOC1O
InChIKey: ODGLFEDJZDZREA-GIIGEWEBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.48, ALogP 1.48, HBA 5, HBD 4, PSA 106.41, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3nc(Cl)ccc3n2)CC1
InChIKey: GSYFEKZSWFXBAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in porcine cortical membrane
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 357.85, ALogP 2.71, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(Br)ccc3n2)CC1
InChIKey: OZGYKPPQUQUAJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 401.31, ALogP 3.43, HBA 5, HBD 0, PSA 33.01, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(I)ccc3n2)CC1
InChIKey: LAVWIAQCYKFCMG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human D4.2 receptor assessed as [3H]thymidine incorporation in CHO 10001 cells by mitogenesis assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 448.31, ALogP 3.27, HBA 5, HBD 0, PSA 33.01, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(N4CCOCC4)c3n2)CC1
InChIKey: UKYZTZPUJPHXDZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 421.55, ALogP 2.81, HBA 7, HBD 0, PSA 45.48, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: XBKLTZBZGSHVNH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 580.09, ALogP 8.59, HBA 3, HBD 1, PSA 56.13, QED 0.3
Compound (SMILES): COc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C
InChIKey: PBSBPEBXURPARK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 396.44, ALogP 4.53, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC3CCC3)c(C#N)c2)s1
InChIKey: CAIHZPWGBKXDHE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 419.51, ALogP 5, HBA 6, HBD 1, PSA 96.1, QED 0.58
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccccc1
InChIKey: VQMJTIJDQMAPOX-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.44, ALogP 4.25, HBA 4, HBD 1, PSA 61.03, QED 0.56
Compound (SMILES): C[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccccc2)n1)C(C)(C)O
InChIKey: XOXUDPAQRNBSPE-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 425.92, ALogP 5.07, HBA 5, HBD 3, PSA 90.38, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2/C1=N\c1ccc(Cl)cc1
InChIKey: CPOOLXVTWFEFNO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 256.69, ALogP 3.41, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): COc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: PXSATUQXASGWQE-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 252.27, ALogP 2.77, HBA 3, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): O=C1Nc2ccccc2/C1=N\c1cccc(C(F)(F)F)c1
InChIKey: BNSKFCOAYKYHCS-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human GAL3
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 290.24, ALogP 3.78, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: OMDFUCVEWRHQGW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 654.69, ALogP 5.4, HBA 6, HBD 3, PSA 138.09, QED 0.2
Compound (SMILES): COc1ccc2[nH]c(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: OCUSSLOAZHSQMT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 616.72, ALogP 4.39, HBA 7, HBD 3, PSA 147.32, QED 0.22
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4c(O)cccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: QAURDWWMPCTWPG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 602.69, ALogP 4.09, HBA 7, HBD 4, PSA 158.32, QED 0.21
Compound (SMILES): CC(C)(C)c1cccc2[nH]c(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc12
InChIKey: WFKUERJADOZONT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 642.8, ALogP 5.68, HBA 6, HBD 3, PSA 138.09, QED 0.2
Compound (SMILES): Cc1cc(CC(C)(C)C2C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)oc1C
InChIKey: KDWRWHYXTBMSEU-HKIGIVDHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 548.69, ALogP 6.69, HBA 5, HBD 3, PSA 106.17, QED 0.19
Compound (SMILES): O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2Cl)S(=O)(=O)[N-]1.[Na+]
InChIKey: KFHSGHCVUQSXFH-VROPFNGYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 545.04, ALogP 3.37, HBA 6, HBD 3, PSA 138.09, QED 0.33
Compound (SMILES): Cc1ccccc1-c1c(OCc2ncnn2C)nn2c(-c3ccccc3F)nncc12
InChIKey: NLWOVFYGWVOAAG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.43, ALogP 3.61, HBA 8, HBD 0, PSA 83.02, QED 0.44
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3ccc(NC(C)=O)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: JKMFUJVIEMMGEA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 579.72, ALogP 6.55, HBA 7, HBD 1, PSA 80.64, QED 0.19
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3ccc(NC(=O)CC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: BXJKIXKCEJENTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 593.75, ALogP 6.94, HBA 7, HBD 1, PSA 80.64, QED 0.17
Compound (SMILES): O=C(Nc1ccccc1)N(CC1CCCC(N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1
InChIKey: VLFYTNAHXQPFMC-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 733.09, ALogP 7.3, HBA 7, HBD 1, PSA 117.49, QED 0.12
Compound (SMILES): O=C(Nc1ccccc1)N(CC1CCCC(N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCCN2CCOCC2)c1
InChIKey: AEZJPJAVMUUMLW-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 691.83, ALogP 7.25, HBA 7, HBD 1, PSA 117.49, QED 0.12
Compound (SMILES): O=C(Nc1ccccc1)N(CC1CCCC(N(Cc2ccccc2)C(=O)c2ccco2)C1)c1cccc(OCCN2CCOCC2)c1
InChIKey: FOWBIQIEPIBKKC-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 636.79, ALogP 6.93, HBA 6, HBD 1, PSA 87.49, QED 0.18
Compound (SMILES): NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: UUUCKSPURQXDKV-FWEHEUNISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.65, ALogP 1.32, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccnc4)s3)c2)CC1
InChIKey: IOZRQIXIPZEKNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.57, ALogP 3.74, HBA 7, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): CN(C)CCCN(C)[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: OCEWKAHCFHSHRE-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.48, ALogP 4.97, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): O=C(O)c1cccc(-n2c(Cl)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: NPRLFJODKAZGAY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.31, ALogP 6.73, HBA 3, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): CCc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: PCBNZFZSTSLOSK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.92, ALogP 6.64, HBA 3, HBD 1, PSA 51.46, QED 0.36
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCc2ccncc2)ccc2c1CCCC2
InChIKey: JHYUCKZDTDDZKD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 437.52, ALogP 4.07, HBA 5, HBD 3, PSA 108.39, QED 0.51
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCc2ccccn2)ccc2c1CCCC2
InChIKey: ZBSXTMKDEPZBFP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 451.55, ALogP 4.11, HBA 5, HBD 3, PSA 108.39, QED 0.48
Compound (SMILES): CCN(CC)CCCNc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: SIUVUWJGPMLSNL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 494.06, ALogP 4.86, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCN(CC)CCCNc1cc(C)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: SBCYYARRPMFCGH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 473.64, ALogP 4.52, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1
InChIKey: LIKNBEXRGCISBC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS 21680 from adenosine A2A receptor in bovine striatal membranes
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471.52, ALogP 4.8, HBA 6, HBD 1, PSA 81.29, QED 0.39
Compound (SMILES): CN(C)CCc1ccc2cc(-c3nc(CCc4ccc(Cl)cc4)no3)[nH]c2c1
InChIKey: SAJVEKCWIVMENB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.91, ALogP 4.76, HBA 4, HBD 1, PSA 57.95, QED 0.49
Compound (SMILES): CN(C)CCc1cccc2cc(-c3nc(CCc4ccc(Cl)cc4)no3)[nH]c12
InChIKey: TYVIIWWUVOAZES-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.91, ALogP 4.76, HBA 4, HBD 1, PSA 57.95, QED 0.49
Compound (SMILES): CN(C)CCSc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: PYHCWGYQUDDIIH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.57, ALogP 3.86, HBA 5, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CN(C)CCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: AJLSRHGZNWABFF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.58, ALogP 3.72, HBA 5, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): CN(C)CC[S+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: PFULAOVALXOQPV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.58, ALogP 2.73, HBA 5, HBD 2, PSA 109.77, QED 0.6
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)cc2n(CC)c1=O
InChIKey: FHNRQFQBRJWCQY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 4314 nM (pChEMBL 5.369999885559082)
Descriptors: MW 553.66, ALogP 3.28, HBA 7, HBD 2, PSA 109.2, QED 0.35
Compound (SMILES): CN1CCN(C/C=C/c2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: CFDDYAKTYCLXPH-RMKNXTFCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 469.61, ALogP 3.33, HBA 5, HBD 2, PSA 89.95, QED 0.65
Compound (SMILES): CCN(CC)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: GKLFXULRKHHGON-FMIVXFBMSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.58, ALogP 4.42, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): CCOC(=O)c1c(CC)nc(-c2ccccc2)c(C(=O)OCC)c1CC
InChIKey: RXHDZNNTRRFABJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 355.43, ALogP 4.23, HBA 5, HBD 0, PSA 65.49, QED 0.7
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)OCC)c1CC
InChIKey: CRONUFGJJBDGQT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 369.46, ALogP 4.62, HBA 5, HBD 0, PSA 65.49, QED 0.64
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SJJQQBJUOIMODQ-QORCZRPOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 535.65, ALogP 0.85, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ncccn4)s3)c2)CC1
InChIKey: FUBOTVNFNSUKEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 440.55, ALogP 3.13, HBA 8, HBD 1, PSA 91.32, QED 0.65
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cnccn4)s3)c2)CC1
InChIKey: ZKHQLWLCSPCQIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.55, ALogP 3.13, HBA 8, HBD 1, PSA 91.32, QED 0.65
Compound (SMILES): CN(C)CC/C=N/[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: DMDOKFVLDOQFCF-HUDRSLDESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.43, ALogP 5.1, HBA 3, HBD 1, PSA 44.7, QED 0.44
Compound (SMILES): CCc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: ZXWGJVLGBVNKBX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.37, ALogP 6.75, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2)n1-c1cccc(C(=O)O)c1
InChIKey: HBSDWYDSSWACEG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 435.88, ALogP 6.52, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCc2ccncc2)ccc2c1CCCC2
InChIKey: LTFPSAWQPYPKAZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 451.55, ALogP 4.11, HBA 5, HBD 3, PSA 108.39, QED 0.48
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2=O)ccc2c1CCCC2
InChIKey: APUWJHNYSRMDBE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.58, ALogP 3.49, HBA 5, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: URGSNTSTFBCWKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 411.42, ALogP 3.29, HBA 7, HBD 1, PSA 90.52, QED 0.49
Compound (SMILES): O=C(Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1
InChIKey: CWZZNUIDUXUNFR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 516.52, ALogP 4.71, HBA 8, HBD 1, PSA 124.43, QED 0.25
Compound (SMILES): CCN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12
InChIKey: MRJAJLNTQWENGC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by GTPgammaS assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 408.93, ALogP 5.15, HBA 4, HBD 1, PSA 57.95, QED 0.44
Compound (SMILES): CN(C)CCOCCc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12
InChIKey: LUEVEHTZMJITHX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by GTPgammaS assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.96, ALogP 4.78, HBA 5, HBD 1, PSA 67.18, QED 0.36
Compound (SMILES): CCN(CC)CC[S+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: TZIRGPQGPAYVQD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 478.64, ALogP 3.51, HBA 5, HBD 2, PSA 109.77, QED 0.51
Compound (SMILES): CCN(CC)CC[S+]([O-])c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: IKZNWNKZLIJMJT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.63, ALogP 3.65, HBA 5, HBD 2, PSA 109.77, QED 0.49
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(CC)c1=O
InChIKey: STYKGSWLKWOKBR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 18950 nM (pChEMBL 4.71999979019165)
Descriptors: MW 467.55, ALogP 2.11, HBA 7, HBD 2, PSA 118.85, QED 0.41
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: ZXNALUCCGCWLRY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 563.72, ALogP 3.92, HBA 7, HBD 2, PSA 109.2, QED 0.3
Compound (SMILES): CCN(CC)C/C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: XMMAHWVNSWYROH-VQHVLOKHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 460.57, ALogP 4.56, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CCN(C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: NFNFHMCFIUZLNJ-DHZHZOJOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 428.55, ALogP 4.03, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)OCC)c1CCC
InChIKey: FPELAQPSYPXRLS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.49, ALogP 5.01, HBA 5, HBD 0, PSA 65.49, QED 0.57
Compound (SMILES): CCCOC(=O)c1c(CC)nc(-c2cccc(Cl)c2)c(C(=O)OCCC)c1CC
InChIKey: JROFDUVZZADJRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.93, ALogP 5.66, HBA 5, HBD 0, PSA 65.49, QED 0.49
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: AKNWXVJEVORFRQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.93, ALogP 3.7, HBA 4, HBD 3, PSA 87.46, QED 0.53
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4nccs4)s3)c2)CC1
InChIKey: DPCITOXJVNGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.6, ALogP 3.8, HBA 8, HBD 1, PSA 78.43, QED 0.64
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)ccc2O)CC1
InChIKey: GRBPCANVVVAEQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.57, ALogP 3.44, HBA 8, HBD 2, PSA 98.66, QED 0.61
Compound (SMILES): CN1CCN(c2nccc(N(C(=O)Nc3ccccc3Cl)c3ccc(F)cc3)n2)CC1
InChIKey: NODKNHCIBSCIEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.91, ALogP 4.39, HBA 5, HBD 1, PSA 64.6, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(N2CCOCC2)n1
InChIKey: BNIZDDCBVSWRCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.87, ALogP 4.48, HBA 5, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: BGHIUMTVMSHYKR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.44, ALogP 6.75, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: DDKHGKUKBCOFNU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.54, ALogP 5.13, HBA 5, HBD 1, PSA 85.6, QED 0.41
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCC2CCCNC2)ccc2c1CCCC2
InChIKey: AFWKDAQYJRMYRM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.57, ALogP 3.48, HBA 5, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCC2CCNC2)ccc2c1CCCC2
InChIKey: PIJOZYSVYHUJFP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.54, ALogP 3.09, HBA 5, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): CCN(CC)CCCNc1cccc(F)c1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: USNQCLRFZWXCKB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 477.6, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CWYATQDJBLLOFT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.6, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12)c1ccccc1
InChIKey: DCUXOYAEGKLSEN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 426.39, ALogP 3.19, HBA 8, HBD 1, PSA 124.43, QED 0.35
Compound (SMILES): O=C(Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1
InChIKey: LKQCFBQISOCGIY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.39, ALogP 3.19, HBA 8, HBD 1, PSA 124.43, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(C)=O)ccc1O
InChIKey: VBKDALTZEUBYTQ-PGACXJNKSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 234.25, ALogP 2.44, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2cccc(F)c2F)n1-c1cccc(C(=O)O)c1
InChIKey: HCENYVWIXJEKMQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 498.32, ALogP 6.77, HBA 3, HBD 1, PSA 51.46, QED 0.32
Compound (SMILES): Clc1ccc(CCc2noc(-c3cc4c(CCN5CCCC5)cccc4[nH]3)n2)cc1
InChIKey: INDHQOLUIOTSNU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 420.94, ALogP 5.29, HBA 4, HBD 1, PSA 57.95, QED 0.44
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: BMJWGPQATNXASR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 500.62, ALogP 3.67, HBA 5, HBD 4, PSA 127.84, QED 0.44
Compound (SMILES): CN(C)CC[S+]([O-])c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: IDVINZZUXTXJBD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 468.57, ALogP 2.87, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): CCN(CC)CCCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YKHYJZDNBSYSKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 476.66, ALogP 4.89, HBA 5, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C#N)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: WYMLQAIFZKYEIC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 546.65, ALogP 2.48, HBA 8, HBD 1, PSA 124.2, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: AVWBSFSALRNJKJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.55, ALogP 2.02, HBA 7, HBD 2, PSA 118.85, QED 0.41
Compound (SMILES): CN(C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)CCO
InChIKey: JCYHJGUWBFKOMS-RMKNXTFCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.55, ALogP 3, HBA 5, HBD 3, PSA 106.94, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3F)o2)S1
InChIKey: FWEPNYNOKOHTNJ-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 307.28, ALogP 3.55, HBA 4, HBD 1, PSA 59.31, QED 0.86
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(F)cc(F)c3O)s2)S1
InChIKey: NRUOQMAAFHGBEE-WZUFQYTHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.34, ALogP 3.72, HBA 5, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(C)c(C(=O)SCC)c1C
InChIKey: CAQLAHJGXUAPFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.45, ALogP 4.44, HBA 5, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): O=C(O)c1cc2cc(O)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: BBRSCGBAIAKATH-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 49840 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.17, ALogP 4.4, HBA 3, HBD 2, PSA 62.46, QED 0.75
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)CC1
InChIKey: MBSUFDFTBSAUCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 534.46, ALogP 4.21, HBA 8, HBD 2, PSA 98.66, QED 0.47
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cc(C)cc(C)n4)s3)ccc2O)CC1
InChIKey: LSRMBMYSYMLMEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.62, ALogP 4.06, HBA 8, HBD 2, PSA 98.66, QED 0.56
Compound (SMILES): COc1ccc(N(C(=O)Nc2ccccc2Cl)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIKey: ZWYFTKPEHRQCCW-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 455.95, ALogP 5.08, HBA 6, HBD 3, PSA 99.61, QED 0.46
Compound (SMILES): COc1ccc(N(C(=O)Nc2ccccc2C)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIKey: CISHPNJYQLAHNX-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 435.53, ALogP 4.74, HBA 6, HBD 3, PSA 99.61, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: AGAPITQLTSHAJC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.45, ALogP 5.73, HBA 3, HBD 1, PSA 51.46, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: FKPPHUTZSHDBHA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.55, ALogP 7.4, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCC2CCNCC2)ccc2c1CCCC2
InChIKey: NRQKARIDTCOQQW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 443.57, ALogP 3.48, HBA 5, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCC2CCCN2)ccc2c1CCCC2
InChIKey: BHDJVXNLOPBSSH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.57, ALogP 3.62, HBA 5, HBD 4, PSA 107.53, QED 0.5
Compound (SMILES): CC1=CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)O)c21
InChIKey: OCRFJQHVDVDJIO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.39, ALogP 3.67, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2)ccc2c1CCCC2
InChIKey: WQHQOGQLWFIVAO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 349.38, ALogP 3.2, HBA 3, HBD 2, PSA 83.47, QED 0.89