lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1
InChIKey: BIHPJIJLDNUDGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Assay of Co-Activator Recruitment by TR-FRET: Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well plates in a total assay volume of 50.5 μL. The assay buffer contained 50 mM TRIS¿HCL pH 7.5, 1 mM NaCl, 2 mM MgCl2, 0.5 mg/mL bovine serum albumin, and 5 mM dithiothreitol. The final concentration of reagents was 6.3 nM RORC2 LBD, 200 nM SRC1-2, 50 nM streptavidin APC, 1 nM Europium-labeled anti-His antibody, and varying concentrations of compounds such that final concentration of DMSO is 1% (v/v). The assay steps were: (1) dispensing 500 μL compound at 100× final concentration in DMSO (test wells) or DMSO only (control wells for no inhibition); and (2) dispensing 50 μL mixture of the other assay components including receptor (test wells) or excluding receptor (control wells for maximal inhibition). Assay mixtures were incubated are room temperature for 3 hr and read in EnVision 2100 Multilabel Reader (PerkinElmer Life Sciences) at Excitation Filter 320, Emission Europium Filter 615, Emission APC Filter 665, Dichroic Mirror D400/D630. TR-FRET signal was determined by calculating the ratio of 665 nm by 615 nm and IC50 values of compounds of the invention (Table 1) were determined by the non-linear regression analysis of dose response curves.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 497.52, ALogP 5.08, HBA 5, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: UIAYOLLUEZBQEH-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.59, ALogP 5.48, HBA 7, HBD 1, PSA 69.54, QED 0.49
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)NCC3CC3)ccc21
InChIKey: JFGZGMNXYSZVJT-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 341.39, ALogP 2.15, HBA 4, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): Brc1ccccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br
InChIKey: YGCFPPQUMICKSZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.16, ALogP 7.34, HBA 4, HBD 0, PSA 52.06, QED 0.26
Compound (SMILES): c1ccc(-c2ccc3nc(-c4ccncc4)c(CN4CCOCC4)n3c2)cc1
InChIKey: JNPCAKKUWBOJGP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.46, ALogP 3.9, HBA 5, HBD 0, PSA 42.66, QED 0.55
Compound (SMILES): Oc1cncc(Cc2cc(-c3ccccc3)no2)c1
InChIKey: WYKMECRDXOAJOH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 252.27, ALogP 3.03, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cn1
InChIKey: RJKNDLPQGKNRPC-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 514.5, ALogP 4.8, HBA 6, HBD 1, PSA 87.9, QED 0.53
Compound (SMILES): C#CCn1ccc2cc(OC(=O)N(CC)CC)ccc21
InChIKey: JPUOWSKCDOYOOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 = 99080 nM (pChEMBL 4)
Descriptors: MW 270.33, ALogP 3.12, HBA 3, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): O=C1CCc2cc(CCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc3c2N1CCC3
InChIKey: OGYOGAQPTWQGQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 582.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.43, ALogP 4.97, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): COc1cc2nc(N3CCC(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: FMBVRAVWFUFQJY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.71, ALogP 6.11, HBA 7, HBD 1, PSA 62.75, QED 0.29
Compound (SMILES): Fc1cc(Br)ccc1CN[C@H]1C[C@@H]1c1ccccc1
InChIKey: HFIOKYUCCHFMTA-ZBFHGGJFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 320.2, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)Nc2c(Cl)cncc2Cl)cc1OC
InChIKey: NTYCZROBEUBTBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.24, ALogP 5.13, HBA 6, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: GNLJYRPSSVHMAD-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human topoisomerase 2beta after 2 hrs at 37 degC by ELISA
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 517.96, ALogP 7.63, HBA 5, HBD 3, PSA 78.94, QED 0.26
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3c(c2)OCO3)cc1
InChIKey: KVDSFFBOMXAIBM-AYSLTRBKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 515.61, ALogP 5.12, HBA 6, HBD 1, PSA 77.46, QED 0.31
Compound (SMILES): CCCCCCCCOC1OCC(CNC(=N)N2C[C@@H](O)[C@H](O)[C@@H](O)C2)O1
InChIKey: WJKRVTGHUKNLFU-KGFUMZNHSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee beans alpha-galactosidase pre-incubated for 5 mins followed by p-nitrophenyl-alpha-D-galactopyranoside substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.49, ALogP -0.01, HBA 7, HBD 5, PSA 127.5, QED 0.2
Compound (SMILES): CN(C)CCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: JESVJQKIAGLWLN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 260.3, ALogP 1.2, HBA 5, HBD 1, PSA 71.25, QED 0.87
Compound (SMILES): O=c1cc(Sc2ccc(-c3ccc(F)cc3)cc2)[nH]c(=O)n1O
InChIKey: ZGVHBCQIOBUKGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 330.34, ALogP 2.73, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Cc1c(OCC(C)(C)O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: ALIBCCJAUIXSAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 551.55, ALogP 4.62, HBA 8, HBD 3, PSA 127.08, QED 0.26
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCCN5CCCC5)cc4)c3)ccc12
InChIKey: LYQJSYNLBMQEFL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 510.59, ALogP 5.11, HBA 6, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): Fc1cccc(-c2ccccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: UMUZVNFDBCKQQS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.53, ALogP 5.87, HBA 2, HBD 1, PSA 22.27, QED 0.41
Compound (SMILES): Oc1cc(-n2cccn2)ccc1-c1ccc(OC2CCNCC2(F)F)nn1
InChIKey: FJJWYYDKYYXUFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.36, ALogP 2.41, HBA 7, HBD 2, PSA 85.09, QED 0.73
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C(=O)O)c(Cl)c3Cl)CC2)ncn1
InChIKey: NHWYEVDPYPAOGZ-MDYZWHIJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.53, ALogP 6.31, HBA 5, HBD 2, PSA 98.66, QED 0.35
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cnc(-c2ccc(Br)cc2)c1
InChIKey: ITPARZYGSONKCO-OAQYLSRUSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.35, ALogP 5.13, HBA 4, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(C)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIKey: AYUIXWDEPZKRLD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.52, ALogP 5.5, HBA 4, HBD 2, PSA 84.23, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)cc1
InChIKey: LAHZDPVQRHGSED-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 428.5, ALogP 5.84, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12
InChIKey: RSPDBEVKURKEII-ZCFIWIBFSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 252.3, ALogP 0.96, HBA 5, HBD 2, PSA 75.7, QED 0.78
Compound (SMILES): CCN(Cc1ccncc1)C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FFGSLXUZHVBGFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys-Green as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 436.61, ALogP 4.96, HBA 5, HBD 2, PSA 71.25, QED 0.4
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2cc(O)cc(O)c21
InChIKey: LSLXUDALHVEMQB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1)NO
InChIKey: HIBFWBPZRMFMRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 433.51, ALogP 4.67, HBA 6, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): O=C(c1ccc(-c2cccc(CO)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: ZTKZDUOBYIMGIN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 364.34, ALogP 4.26, HBA 4, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3ccco3)cc2)cc1OC
InChIKey: GHEABOFXCMRBJT-ZHACJKMWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 407.42, ALogP 4.21, HBA 6, HBD 1, PSA 87, QED 0.42
Compound (SMILES): Cc1cc(C#Cc2ccccn2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: JXOLKFFXRIEMQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 624.79, ALogP 5.62, HBA 9, HBD 2, PSA 123.33, QED 0.22
Compound (SMILES): Cc1nccn1CCC1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: CXNHMLWLRYJIEA-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.47, ALogP 2.41, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(CCNC(=O)c3cc(Cl)ccc3OC)cc2)cc1
InChIKey: ZVJMBZPPJPIYMZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse BMDM assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 488.99, ALogP 3.81, HBA 5, HBD 2, PSA 93.73, QED 0.45
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCC1CCCCC1
InChIKey: KSDRHPJGPMSWBC-KUNNGYQLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 755.91, ALogP 4.62, HBA 8, HBD 6, PSA 184.19, QED 0.13
Compound (SMILES): N#Cc1cnc(Nc2cccc(Br)c2)nc1NCC[C@H]1CC[C@H](N)CC1
InChIKey: NBJDVBONGDVWPR-SAZUREKKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 415.34, ALogP 4.17, HBA 6, HBD 3, PSA 99.65, QED 0.65
Compound (SMILES): Nc1nc2oc3ccc(C4CCCCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: FKOSZOLEWMIKNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.39, ALogP 4.06, HBA 5, HBD 2, PSA 106.42, QED 0.53
Compound (SMILES): COCCNc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1
InChIKey: NUCTYNOPAVZQQW-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 382.92, ALogP 3.76, HBA 7, HBD 2, PSA 68.3, QED 0.68
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCN1CCNCC1)C2
InChIKey: SUFKYIGCDBAISW-JJRVBVJISA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.44, ALogP 2.04, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COC(=O)c1onc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: NNVJBSBTDIEEHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 3.34, HBA 6, HBD 0, PSA 86.47, QED 0.65
Compound (SMILES): CC(C)[C@H](C(=O)O)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DILNQMHVNKSRRP-WHVWYTALSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 495.55, ALogP 0.25, HBA 8, HBD 5, PSA 164.83, QED 0.35
Compound (SMILES): CCCNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: LBUQFEGLLFOVCL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 439.88, ALogP 5.15, HBA 6, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@H]2OC(=O)N(C)[C@H]2C1)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIKey: CWINQZPXCWRCLI-IVMOBWQFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 671.84, ALogP 4.2, HBA 10, HBD 3, PSA 150.4, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OCCCCn3ccnc3)c(I)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: FQFCWQUKPBHPSK-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 74890 nM (pChEMBL 4.130000114440918)
Descriptors: MW 645.51, ALogP 6.5, HBA 8, HBD 2, PSA 106.85, QED 0.12
Compound (SMILES): C#CCCCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2cccc(OC)c2)cc1
InChIKey: ZSEYRIFCUPMRMQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 261.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.52, ALogP 6.23, HBA 5, HBD 0, PSA 57.9, QED 0.21
Compound (SMILES): Cc1cnn(-c2nc(N[C@H](C)C3CC3)nc(N[C@H](C)C3CC3)n2)c1
InChIKey: CCTGXGIKECSYLR-VXGBXAGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 327.44, ALogP 2.79, HBA 7, HBD 2, PSA 80.55, QED 0.81
Compound (SMILES): Cc1ccc(C)c(-c2ncnc3c2cnn3CCN2CCCCC2)c1
InChIKey: FBJGYYBJLVAXCD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 335.45, ALogP 3.6, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): O=C(O)CCCC(=O)Nc1cc(Nc2ccccc2)ncn1
InChIKey: ACTXRPZBCPTJSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.32, ALogP 2.41, HBA 5, HBD 3, PSA 104.21, QED 0.73
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)c1
InChIKey: LDOFFBDPIFZNNG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.34, ALogP 4.04, HBA 8, HBD 2, PSA 104.34, QED 0.56
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: KWVIYTNTSHGWBK-DEOSSOPVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction in menthol-induced calcium flux incubated for 60 mins by Fluo-4 NW-dye based fluorimetric assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 384.48, ALogP 4.87, HBA 2, HBD 2, PSA 56.33, QED 0.46
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)C3CCCC3)CC2)c1
InChIKey: QZAYFZMJECYVPP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 494.64, ALogP 5.51, HBA 5, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5)CC4)cccc3[nH]2)cc1
InChIKey: MNUIAJNCYZIPPI-IOLXHVLYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 1.41, HBA 11, HBD 5, PSA 156.02, QED 0.23
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3cc(C)nc(C)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: AHJDRLOYSNWEDK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.89, ALogP 6.61, HBA 6, HBD 2, PSA 89.28, QED 0.35
Compound (SMILES): CCCCCCC(O)CCCCC(=O)O
InChIKey: JSSMLGKWQYPKBS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Cl)c2ccccc12
InChIKey: LCIHLWCPLQJSEQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 391.83, ALogP 4, HBA 4, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3sc(-c4ccc(Cl)cc4)cn3n2)cc1
InChIKey: DNGYZARPLVYBRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP-MgCl2 addition and measured after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.82, ALogP 4.79, HBA 5, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): C#Cc1cccc(Nc2c(N)sc3ccccc23)c1
InChIKey: DOPUQCGCXVSPBM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 264.35, ALogP 4.21, HBA 3, HBD 2, PSA 38.05, QED 0.68
Compound (SMILES): CC(C)Nc1nc(NC2CCCOC2)nc(-c2ccccc2)n1
InChIKey: DPUCDTPWASWBIH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.41, ALogP 2.95, HBA 6, HBD 2, PSA 71.96, QED 0.88
Compound (SMILES): O=c1cc(Cc2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)[nH]c(=O)n1O
InChIKey: OVEKLHIBTQKJCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.3, ALogP 4.07, HBA 4, HBD 2, PSA 75.09, QED 0.49
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: WMDXVGYOAFEKRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 592.75, ALogP 4.88, HBA 9, HBD 2, PSA 90.79, QED 0.22
Compound (SMILES): CN(c1ccc(-c2cc3cnccc3cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: UISGQKNCYSNSMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.52, ALogP 4.14, HBA 6, HBD 2, PSA 74.17, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)n2cc(-c3ccco3)c3cccnc32)c1
InChIKey: MTNQXFFKMPPUOU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.33, ALogP 4.29, HBA 4, HBD 0, PSA 48.03, QED 0.55
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/C(=O)OCC)C(=C)[C@@H]3C[C@H]12
InChIKey: DKNOFRCRCDSTJG-OOBQHSNVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.43, ALogP 2.88, HBA 6, HBD 0, PSA 78.9, QED 0.33
Compound (SMILES): Cc1cc(-c2nc(F)cc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: FSAAUDBBMWQIGV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 386.79, ALogP 5.46, HBA 5, HBD 2, PSA 76.97, QED 0.46
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3cccc(F)c3)cn2)c1
InChIKey: ZJSZJNLCAOPVEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 297.29, ALogP 2.83, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Fc1ccc([C@H]2C[C@H](Nc3nc(N[C@H]4C[C@H](c5ccc(F)cc5)C4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)cc1
InChIKey: NMLSZZYWTRQLTB-YKFMMLSNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 552.55, ALogP 6.95, HBA 6, HBD 2, PSA 75.62, QED 0.24
Compound (SMILES): O/N=C(\Cc1ccccc1)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: YXPLKBOPQHEOFJ-RELWKKBWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 337.35, ALogP 4.32, HBA 4, HBD 3, PSA 73.05, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(CCN)NC(=O)C(N)CCCCN=C(N)N)C(=O)O
InChIKey: NTONGWDNWOFUDM-CKUJCDMFSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated VEGF165 binding to NRP1 (unknown origin) by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 541.66, ALogP -3.59, HBA 8, HBD 10, PSA 294.15, QED 0.05
Compound (SMILES): C[C@@H]1CC[C@H]2C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4
InChIKey: FSOKCGWDPWOLON-VWDYGGEKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 952.02, ALogP 7.47, HBA 14, HBD 3, PSA 199.72, QED 0.09
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc(F)c(F)c1
InChIKey: WLZVWTDHVAZUKS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 276.31, ALogP 4.51, HBA 3, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): CNC(=O)CCc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: HPHXXPQXWIVKMM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 11470 nM (pChEMBL 4.940000057220459)
Descriptors: MW 327.34, ALogP 2.9, HBA 5, HBD 4, PSA 102.93, QED 0.55
Compound (SMILES): Nc1ccccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1
InChIKey: UFYNFCHEWIBNTM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.33, ALogP 4.35, HBA 4, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): COC(=O)CSc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: IGIWAQXIWHOQBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.5, ALogP 4.64, HBA 9, HBD 1, PSA 120.92, QED 0.41
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: QCZAWDGAVJMPTA-RNFRBKRXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant wildtype IDH1 (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using DL-isocitrste as substrate assessed as DL-isocitrate conversion to 2OG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.74, ALogP 4.31, HBA 6, HBD 2, PSA 75.62, QED 0.56
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2csc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: ZNKBYOAOGUGDDM-RFZPGFLSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 454.32, ALogP 4.74, HBA 7, HBD 2, PSA 75.62, QED 0.64
Compound (SMILES): CC(C)C(=O)NC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: LUHWCSFACNUECH-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.54, ALogP 3.14, HBA 6, HBD 2, PSA 110.44, QED 0.74
Compound (SMILES): CNc1nc(Nc2ccc(-n3cc(C)nc3C)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIKey: IKJZUNNQQQRVRP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 475.55, ALogP 5.77, HBA 7, HBD 2, PSA 70.9, QED 0.38
Compound (SMILES): C=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)c(CC=C)c1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: QAZZBGJVKCGKJM-VIBLLUNJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 811.08, ALogP 4.43, HBA 8, HBD 7, PSA 220.26, QED 0.05
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)C1
InChIKey: WAKHXUADXXTOJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.64, ALogP 4.81, HBA 8, HBD 2, PSA 87.55, QED 0.25
Compound (SMILES): Clc1ccccc1[C@]1(Cn2ccnc2)OC[C@@H](OCc2ccc(-c3ccncc3)cc2)CO1
InChIKey: LZFMDQXLBZEQRN-OJBMAJLDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 461.95, ALogP 5.08, HBA 6, HBD 0, PSA 58.4, QED 0.38
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)c(F)c1
InChIKey: YZPRNUIZJURTKK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 338.32, ALogP 4.49, HBA 5, HBD 2, PSA 76.97, QED 0.58
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Br)c2)oc2c1cc(O)c1ccccc12
InChIKey: DNCIZYCIXXGYLY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 411.25, ALogP 5.9, HBA 4, HBD 1, PSA 59.67, QED 0.43
Compound (SMILES): C#CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: OJTZTGYZOSEBEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 326.81, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.42
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3CC3)cc12
InChIKey: FCMQETKKLCRLFP-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 447.88, ALogP 3.95, HBA 7, HBD 2, PSA 111.72, QED 0.63
Compound (SMILES): CC(C)(C)C1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIKey: VRLLUDPWEDVARZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.47, ALogP 3.76, HBA 4, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCOCC4)cc3C)ncc2Cl)c1
InChIKey: COBJXWZGUMNYEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 89.32 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.04, ALogP 5.15, HBA 8, HBD 3, PSA 100.64, QED 0.23
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(-c2ccc(OCCN3CCCC3)cc2C)[se]1
InChIKey: LTAKPMVSYSLOEH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.45
Compound (SMILES): O=C1CCCCN1C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: SIUPBNQIDCAFOR-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.44, ALogP 1.58, HBA 5, HBD 0, PSA 76.15, QED 0.81
Compound (SMILES): COc1cccc(COC2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)c1
InChIKey: TZGCVWAVCYNCJU-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.42, ALogP 2.01, HBA 6, HBD 0, PSA 74.3, QED 0.77