lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC#CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: WERRUYSGRFLFHZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 458.52, ALogP 3.31, HBA 7, HBD 2, PSA 123.04, QED 0.44
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(C(=O)O)C(C)c1ccccc1
InChIKey: HUUZQMYCJFEYMK-OPCFCOGGSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 689.81, ALogP 1.61, HBA 8, HBD 7, PSA 219.84, QED 0.12
Compound (SMILES): N[C@]1(c2ccccc2)[C@@H]2CN(c3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)C[C@@H]21
InChIKey: YVBXMSPOUDCEDP-GFENJXEQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 469.5, ALogP 3.84, HBA 7, HBD 2, PSA 96.61, QED 0.47
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4C3CC3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: CCWILAXPRUPYRA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.26, ALogP 2.54, HBA 8, HBD 1, PSA 118.47, QED 0.51
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: LXMPQGDLOHXKAK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 449.56, ALogP 4.17, HBA 8, HBD 1, PSA 70.07, QED 0.47
Compound (SMILES): CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)s2)cc1
InChIKey: ZDCLAWKUXDCGDW-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 391.51, ALogP 3.1, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: SLIDWZKKXCTTPU-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 486.54, ALogP 2.37, HBA 10, HBD 2, PSA 129.98, QED 0.45
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: JTNIYAHAYYCVFA-LKOMEEOBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to wild type FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 817.03, ALogP 7.79, HBA 11, HBD 0, PSA 114.46, QED 0.11
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COC3O)cc1
InChIKey: JSMNHFCYNIMYQK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4 catalytic domain expressed in Escherichia coli
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 253.26, ALogP 2.87, HBA 4, HBD 1, PSA 62.48, QED 0.89
Compound (SMILES): O=C(Nc1nnn[nH]1)c1cc(Cl)c(Oc2ncccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: KVASBUNZQLUXCB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 551.39, ALogP 4.58, HBA 8, HBD 2, PSA 129.23, QED 0.36
Compound (SMILES): CC[C@@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIKey: QZEXRDYEZBKQHM-OORQIXKOSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of KLK7 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 929.13, ALogP 0.5, HBA 12, HBD 8, PSA 295.97, QED 0.11
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
InChIKey: QNOYANQUMZAJJD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.57, ALogP 4.2, HBA 6, HBD 1, PSA 76.77, QED 0.41
Compound (SMILES): Cc1noc(C)c1-c1noc(-c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)n1
InChIKey: RQGZDZJWCVDORL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel by Q-patch clamp assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 436.48, ALogP 2.06, HBA 11, HBD 1, PSA 134.15, QED 0.48
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OCC2CCOC2)CC1
InChIKey: JSXXGBNTOVDDPJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 0.551 nM (pChEMBL 9.260000228881836)
Descriptors: MW 561.44, ALogP 5.79, HBA 7, HBD 1, PSA 85.81, QED 0.28
Compound (SMILES): Cn1nccc1-n1c([C@@H]2CSCN2c2ncnc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: ODXCALFCFKOJLD-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 90 mins by [gamma-33P]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.93, ALogP 2.27, HBA 11, HBD 1, PSA 131.54, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)c2ccc3c(-c4ccccc4)c[nH]c3c2)ccc1Cl
InChIKey: ZXFQADHTAIYAAR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.88, ALogP 4.37, HBA 3, HBD 2, PSA 93.02, QED 0.49
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: MGBXFDJJMCHKMS-FMIVXFBMSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 429.5, ALogP 5.51, HBA 3, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: BUVUGYVWVBFUMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.83, ALogP 2.68, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): C[C@H]1N[C@@H](c2c[nH]c3c(=O)[nH]cnc23)[C@H](O)[C@@H]1O
InChIKey: CFVVSIWCKPPLIN-ZUKDAGLKSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 250.26, ALogP -0.99, HBA 5, HBD 5, PSA 114.03, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCCNCC3)c3c2CCOC3)cc1
InChIKey: WLCCJGSVOIZMNF-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of Glucosylceramide synthase (unknown origin) using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by UDP-Glo luminometer analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.43, ALogP 1.39, HBA 6, HBD 1, PSA 68.62, QED 0.9
Compound (SMILES): Clc1ccc(-c2nnc(N3CCOCC3)n2-c2ccccc2)cc1
InChIKey: NPFQMRVODJKPRD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at TRPM8 (unknown origin)
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.81, ALogP 3.42, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCC(F)(F)P(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIKey: YHKVAKRHFGUGBY-LOYHVIPDSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 730.94, ALogP 8.01, HBA 8, HBD 4, PSA 165.25, QED 0.03
Compound (SMILES): NCc1ccc(-c2[nH]nc3c(=O)n(CC4(O)CCN(C(=O)C[C@H](c5ccccc5)C(F)(F)F)CC4)cnc23)cc1
InChIKey: HFOHHERZQBLFCB-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-Rho110 as substrate by fluorescence based SPR analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 554.57, ALogP 3.34, HBA 7, HBD 3, PSA 130.13, QED 0.32
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: GRJLEHXFGBGWMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 527.61, ALogP 5.16, HBA 5, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): COc1cc(OC(C)=O)c2c(c1)C1(C=C(OC(C)=O)C(=O)C=C1C)OC2=O
InChIKey: YNZIZOIKJNJMKU-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 372.33, ALogP 1.96, HBA 8, HBD 0, PSA 105.2, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3F)cc1)O2
InChIKey: WYPNACZDWUZROL-JJFYIABZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.41, ALogP 3.79, HBA 4, HBD 0, PSA 48.64, QED 0.49
Compound (SMILES): N#Cc1ccc(Oc2nc(Cl)cc(Nc3cc[nH]n3)n2)cc1
InChIKey: ZLOKALDRSGLAIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 312.72, ALogP 3.26, HBA 6, HBD 2, PSA 99.51, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CJYGTSPFGMKIEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 611.75, ALogP 5.87, HBA 10, HBD 2, PSA 113.85, QED 0.14
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@H]2CCN(C)C2)CC1
InChIKey: MYCBRCFAAIJRIZ-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 560.46, ALogP 5.46, HBA 7, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): COc1ccc([C@H]2NN=C3[C@@H]2C[C@H]2[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]32C)cc1
InChIKey: CCNWPFPDNNWPSN-WBIRMLTRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 6823.39 nM (pChEMBL 5.170000076293945)
Descriptors: MW 422.61, ALogP 5.33, HBA 4, HBD 2, PSA 53.85, QED 0.68
Compound (SMILES): O=C(OCC1CCCO1)c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: MSDPZTKHHNBQPY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using 33P-ATP as substrate and measured after 120 mins by radiometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.54, ALogP 3.98, HBA 6, HBD 2, PSA 79.48, QED 0.55
Compound (SMILES): CCc1ccc2c(c1)CC(C)CN2S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: LDFSKKHMAAQOGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 471.62, ALogP 4.25, HBA 5, HBD 1, PSA 76.07, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: OWVZKYQOBHROLK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.99, ALogP 3.91, HBA 6, HBD 1, PSA 112.12, QED 0.46
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2Cl)c1C)C(C)C
InChIKey: WLQPDPNHDWWSNV-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.78, ALogP 4.86, HBA 6, HBD 1, PSA 78.15, QED 0.51
Compound (SMILES): COc1ccc(-c2cc3cc(-c4c[se]nn4)c(OC(C)=O)cc3o2)cc1
InChIKey: NKUOAUGERCLVBY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.29
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ncc[nH]2)C1
InChIKey: MSCOTKBENDWOIQ-OSKSLMEKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.58, ALogP 2.58, HBA 6, HBD 2, PSA 106.79, QED 0.43
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIKey: WSKICYYWJICJCC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 (unknown origin) using biotinylated histone H4 peptide (1 to 21 residues) containing KAc (K5/8/12/16Ac) by chemiluminescent alpha screen binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 509.68, ALogP 4.1, HBA 8, HBD 3, PSA 102.49, QED 0.44
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCn3cc(CCCCN4CCC5(CC4)OCc4ccccc45)c4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
InChIKey: VKTMFMIRJHBYDG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 951.38, ALogP 13.78, HBA 5, HBD 1, PSA 52.75, QED 0.04
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc(F)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: YGHFZEZZKUHQNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 665.48, ALogP 5.78, HBA 8, HBD 2, PSA 142.61, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2C[C@H]2CN2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: FPTFYJNFMAFZBH-RBBKRZOGSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.58, ALogP 3.41, HBA 7, HBD 2, PSA 86.28, QED 0.56
Compound (SMILES): CCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZKSMPIMHIMQEPW-MPVNJZBCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 905.15, ALogP 6.56, HBA 6, HBD 4, PSA 157.02, QED 0.08
Compound (SMILES): CC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)CCc3cccc(C(F)(F)F)c3)ccc21
InChIKey: IOEFWCOWBKDSQX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Allosteric antagonist activity at human TSHR expressed in CHO cells assessed as inhibition of bTSH-induced cAMP production incubated for 2 hrs by luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.53, ALogP 6.34, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]nc(Cl)c3c2)n1
InChIKey: WWIFBKSHPYYNMY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.89, ALogP 5.73, HBA 4, HBD 3, PSA 82.28, QED 0.33
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4ccc(O)cc43)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: HHRQVHZZLFKWRK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.21, ALogP 2.75, HBA 7, HBD 2, PSA 116.7, QED 0.52
Compound (SMILES): CCOC(=O)COc1ccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(C)C)cc1
InChIKey: GXZZKKNHOITYDS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 172.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 576.7, ALogP 3.28, HBA 10, HBD 1, PSA 125.04, QED 0.21
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)ccc2c1
InChIKey: PUVWEAKPYMXMQX-IYARVYRRSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 341.45, ALogP 3.91, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](Oc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AQOSDEBVGCVADF-WIFUEDSZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 23014.42 nM (pChEMBL 4.639999866485596)
Descriptors: MW 378.51, ALogP 5.14, HBA 3, HBD 0, PSA 43.37, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3c2ccn3-c2ccc(C)c(C)c2)cc1
InChIKey: PKZFLZPUFVUWSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 4.74, HBA 5, HBD 2, PSA 71.84, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3nc(NN)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: XCCCFEGJPRCHRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.52, ALogP 0.42, HBA 10, HBD 3, PSA 148.13, QED 0.46
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCOC)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: OHNDCHNXJTZBPQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 6 hrs by MSD assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 570.1, ALogP 5.71, HBA 7, HBD 1, PSA 93.86, QED 0.25
Compound (SMILES): COCCOc1ccc(CCC(=O)N2CCN(c3ccc(O)cn3)CC2)cc1
InChIKey: JWUVROKCRSMKBC-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.46, ALogP 2.09, HBA 6, HBD 1, PSA 75.13, QED 0.7
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(OC(C)=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: LJBKNEAFCZNJAT-STLVXQLOSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.49, ALogP 2.9, HBA 9, HBD 0, PSA 118.34, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)CN(C(=O)N1[C@@H]3CC[C@H]1C[C@@H](OCc1c(-c4c(Cl)cccc4Cl)noc1C1CC1)C3)C2
InChIKey: BUQPKFZIGMULQK-ZBYYUNFXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 582.48, ALogP 6.87, HBA 5, HBD 1, PSA 96.11, QED 0.34
Compound (SMILES): N#C/C=C/c1cc(F)c(Oc2nc(Nc3ccc(C#N)c(F)c3)nc3c2COC3)c(F)c1
InChIKey: NSDJJMJTOAYQLT-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate assessed as inhibition of biotin-labelled UTP incorporation incubated for 1 hr by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.37, ALogP 4.87, HBA 7, HBD 1, PSA 103.85, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc2c(c1)n(Cc1cccnc1)c(=O)c1cncn12
InChIKey: HRCUSGLGVAUZHK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 332.41, ALogP 3.39, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)CC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: LLRFBEABCFZYNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 581.72, ALogP 5.51, HBA 9, HBD 2, PSA 104.62, QED 0.17
Compound (SMILES): O=C(O)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIKey: NPFVTDFFMCQGEY-KRWDZBQOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 565.22, ALogP 3.6, HBA 4, HBD 5, PSA 131.52, QED 0.29
Compound (SMILES): CCc1cccc(NC(=O)CSc2nc3cc4ccccc4cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: AURNDRDGFOEYTM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR incubated for 1 hrs in presence of ATP by ELISA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.66, ALogP 4.48, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): CCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: QIALOLCQVZARHB-KUCVQZNWSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of MraY in Escherichia coli K12
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.48, ALogP -3.66, HBA 12, HBD 7, PSA 201.52, QED 0.17
Compound (SMILES): CC(C)(O)C12CC(c3cc4c(ccn4-c4ccnc(N)n4)cn3)(C1)C2
InChIKey: DRKVDJFSVUOKPM-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.59, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIKey: BIOWHXBDXVYCER-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.54, ALogP 5.95, HBA 4, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: FBTBZRBTLWOLIA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 457.58, ALogP 3.85, HBA 8, HBD 2, PSA 82.34, QED 0.47
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(-c3ccno3)cc2)CC1
InChIKey: FMKFQZABOMMRKM-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase 1 (unknown origin) assessed as relaxation of supercoiled kDNA incubated for 30 mins ethidium bromide staining based UV transilluminator analysis
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 306.39, ALogP 2.76, HBA 4, HBD 0, PSA 63.41, QED 0.87
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccccc4Br)CC3)nc12
InChIKey: KZOFROCCMCTZFQ-VRTOBVRTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 421.34, ALogP 5.55, HBA 3, HBD 1, PSA 36.36, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc2c(c1)n(CCCN(C)C)c(=O)c1ccnn12
InChIKey: TVKHIMFCBDSYSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 341.42, ALogP 1.35, HBA 6, HBD 1, PSA 71.64, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(-n3cc(COc4ccc5ccccc5c4)nn3)c1)CC2
InChIKey: XRPUBYAAVJTFTF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADPH regenerating system for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 556.64, ALogP 4.76, HBA 8, HBD 0, PSA 95.78, QED 0.27
Compound (SMILES): C[C@@](O)(c1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UZELPSNZTZPTEZ-IZOOLLGQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 390.83, ALogP 1.19, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: QWIRXDIPYJQDHJ-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.38, ALogP 2.07, HBA 4, HBD 1, PSA 56.67, QED 0.94
Compound (SMILES): Cc1nc2c(N)nc3ccccc3c2s1
InChIKey: LYXUZFHABUMMBT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 215.28, ALogP 2.74, HBA 4, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OC(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: SGWOUDFBKVSCMD-VNRYTLISSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 522.56, ALogP 5.18, HBA 6, HBD 1, PSA 71.47, QED 0.46
Compound (SMILES): C=C1CC[C@@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1Oc1ccc([N+](=O)[O-])cc1
InChIKey: YKRZOZUJNQKHNW-WIQBFJRYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.55, ALogP 3.96, HBA 7, HBD 2, PSA 119.13, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: JKUAQYQSZCUUFW-FXLKCYOMSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-CoV S binding to human recombinant ACE2 expressed in Escherichia coli BL21(DE3) incubated for 2 hrs by ELISA method
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1410.55
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: FUELAYDPSVEDCO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 478.58, ALogP 3.17, HBA 9, HBD 1, PSA 92.59, QED 0.45
Compound (SMILES): Cc1ccc(NCC(=O)[C@@H](Cc2ccccc2)NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1
InChIKey: MZZOROBUBKRXFC-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 468.56, ALogP 3.42, HBA 6, HBD 2, PSA 93.09, QED 0.39
Compound (SMILES): Cc1csc([C@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: BDJJZYXDJQVPIV-ALLJEULLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.43, ALogP 4.44, HBA 7, HBD 2, PSA 96.61, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(ON=C(c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1
InChIKey: PRBURSNPNWRCRI-DEDYPNTBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 421.47, ALogP 6.55, HBA 3, HBD 0, PSA 38.66, QED 0.15
Compound (SMILES): CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3cccc(NC(=O)/C=C/CN(C)C)c3)[nH]c12
InChIKey: MQPYAXPCLQILKZ-FMIVXFBMSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphalisa analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 547.7, ALogP 4.78, HBA 7, HBD 2, PSA 99.79, QED 0.25
Compound (SMILES): CCOP(=O)(OCC)C(C)NC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IAXMRHRWWJBFNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 585.42, ALogP 4.29, HBA 8, HBD 2, PSA 142.61, QED 0.34
Compound (SMILES): C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@@H](O)[C@@]2(Cl)CC=CC(=O)[C@]12C
InChIKey: YNEPXUIPALKHAU-KLWPSQLOSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of GLI1 (unknown origin) transcriptional activity
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 563, ALogP 0.97, HBA 10, HBD 2, PSA 145.66, QED 0.32
Compound (SMILES): CC(C)=CCOc1cc(OCc2ccccc2)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: LORCUIOLOBKURE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by TR-FRET-based competitive binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 412.49, ALogP 6.38, HBA 4, HBD 0, PSA 48.67, QED 0.33
Compound (SMILES): N=C(N)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: BZKOBLHHRSTMHO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.46, ALogP 2.67, HBA 5, HBD 3, PSA 105.27, QED 0.41
Compound (SMILES): COc1ccc2c(=O)c(N3CCN(c4ccccc4)CC3)coc2c1
InChIKey: LSMPLNBXMMFNHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.39, ALogP 3.13, HBA 5, HBD 0, PSA 45.92, QED 0.74
Compound (SMILES): COc1ccc2oc(=O)cc(CCl)c2c1
InChIKey: MFJWEHXWXYXYCK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 224.64, ALogP 2.54, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC)c1)C(=O)CN1CCCC1
InChIKey: AMSOQILIZBUTLU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 136.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 586.74, ALogP 4.58, HBA 9, HBD 1, PSA 115.81, QED 0.21
Compound (SMILES): CC(C)C[C@H]1CN(CC(=O)NCCC(=O)N[C@@H](CCCCNC(=S)Nc2ccccc2)C(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](CC(C)C)CN(C(=O)CC2CC2)CC(=O)N[C@@H](CCCCN)CN(C(=O)CCc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)CCC2CCCCC2)CC(=O)N1
InChIKey: YKELWWSUZXKVGJ-LGVQVEGZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human recombinant PTGER2 assessed as dissociation constant by high throughput fluorescence polarization assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1582.15
Compound (SMILES): CCCCCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
InChIKey: PVRDWVVXUVPNBF-UZNALTAPSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin)
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 1095.51
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CCSC)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O
InChIKey: OMQPDELHLZKAOZ-DEWPOFALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 953.26, ALogP 4.18, HBA 10, HBD 9, PSA 295, QED 0.03
Compound (SMILES): COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2
InChIKey: PQMAMDUBYCMNAT-NRFANRHFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.49, ALogP 3.62, HBA 7, HBD 1, PSA 96.22, QED 0.67
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(C)c(OCC(=O)OC(C)C)c1
InChIKey: PUXWTNHVRLCPFC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 632.81, ALogP 4.76, HBA 10, HBD 1, PSA 125.04, QED 0.16
Compound (SMILES): Cc1ccc(-c2ccnc(C)c2)c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c1
InChIKey: XOLGYAQPQLGXGZ-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.52, ALogP 4.58, HBA 3, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2n1C(C)C
InChIKey: NOWVRPHFPYFSDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as peptide substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 438.52, ALogP 3.06, HBA 10, HBD 1, PSA 120.48, QED 0.49
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(C)C)c1
InChIKey: DHSXUWKSZKUJRQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 114.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 604.75, ALogP 4.06, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): O=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc(F)nc1
InChIKey: PYDFVFWGGDZAOA-DLBZAZTESA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST using ART(mK)QTARKSTGGKAPRKQLAGGK-biotin as substrate incubated for 15 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.39, ALogP 3.33, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CCN/C=C1\C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZWNKERHCYCGAAM-FGKQNIHOSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.52, ALogP 2.07, HBA 9, HBD 2, PSA 128.23, QED 0.46
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1cccc(CC(=O)OCCCCN2CCCC2)c1
InChIKey: XSDGRSBYBKKDBX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 467.66, ALogP 4.52, HBA 7, HBD 2, PSA 93.37, QED 0.31
Compound (SMILES): CC(C)C[C@H](CN)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: QWOFHSCQDREXBV-CQSZACIVSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 329.47, ALogP 3.18, HBA 4, HBD 1, PSA 59.22, QED 0.92
Compound (SMILES): O=c1cc(Cc2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: LUNBMHTZRGMBAK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.27, ALogP 2.5, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): NCCCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IIOZKTHYLGXAIC-HOTGVXAUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.42, ALogP 2.04, HBA 6, HBD 2, PSA 106.33, QED 0.57
Compound (SMILES): C[C@](CC(=O)O)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C1CCC1
InChIKey: YXSOZOVMBHTWRD-LJQANCHMSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to full length Influenza A virus PB2 cap-binding domain assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 387.39, ALogP 3.74, HBA 5, HBD 3, PSA 103.79, QED 0.6
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)N1CCOCC1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: AWDLXIAJANEPRD-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.59, ALogP 4.91, HBA 7, HBD 1, PSA 106.79, QED 0.38
Compound (SMILES): CC(O)(CCCCc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: XUNJTOBNDGNRSB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.53, ALogP 5.17, HBA 3, HBD 2, PSA 60.77, QED 0.52
Compound (SMILES): CC(=O)OC1=C2C=C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: KZSDAOLDPDWQDM-VMRCMBGLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 7998.34 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.44, ALogP 3.75, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): CC(=O)/C(=N/Nc1ccccc1)C(=O)O
InChIKey: FTZBRSHEIFZUGG-XFXZXTDPSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of C-terminal 6His-tagged recombinant Staphylococcus aureus SrtA with 1 to 59 residues truncated from N-terminus expressed in Escherichia coli BL21 (DE3) using dabcyl-QALPETGEE-edans as substrate preincubated for 1 hr followed by substrate addition and measured for 1 hr by FRET assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 206.2, ALogP 1.13, HBA 4, HBD 2, PSA 78.76, QED 0.44
Compound (SMILES): CCN(C)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC(C)(C)C(=O)OC)c1
InChIKey: LKPXHIHTKFKJFM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 604.75, ALogP 4.06, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1Cl
InChIKey: WZOZHIFJAHRPDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.24, ALogP 4.87, HBA 6, HBD 1, PSA 64.86, QED 0.54