lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: HBOMISXRZUHCSH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 469.42, ALogP 3.15, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human MV4-11 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human A549 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human FaDu cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
InChIKey: BZKIOORWZAXIBA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Histone H2A as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 464.89, ALogP 3.65, HBA 7, HBD 2, PSA 122.61, QED 0.46
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-SNVBAGLBSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human SK-OV-3 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: JZYDUAVAMKYBJL-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.51, ALogP 4.04, HBA 6, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-SNVBAGLBSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MFQFZLWCFZZHAI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: JZYDUAVAMKYBJL-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.51, ALogP 4.04, HBA 6, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-SNVBAGLBSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: JZYDUAVAMKYBJL-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.51, ALogP 4.04, HBA 6, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: UJXAAHIAKKSSDU-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 916.98, ALogP 5.35, HBA 12, HBD 2, PSA 194.79, QED 0.14
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4C(=O)CN(C)CC4(C)C)c(C=O)nc32)ncc1C#N
InChIKey: CTLARXIVBWEUOC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.61, ALogP 2.22, HBA 9, HBD 1, PSA 140.99, QED 0.4
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(Cl)c2)[C@@H](C)C1
InChIKey: GHTIJRCKDVYVEF-WMLDXEAASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): O=c1ccoc2ccc(OCCN3CCCCC3)cc12
InChIKey: QHEJWPZQXKOWJH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 273.33, ALogP 2.66, HBA 4, HBD 0, PSA 42.68, QED 0.86
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1F
InChIKey: FALPBHNCTNGUFH-MTCRFPMVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.53, ALogP 3.15, HBA 6, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): Nc1nc2nc(C(=O)N[C@@H](CCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIKey: CHPGDIWMRACXGP-JTQLQIEISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.35, ALogP 0.11, HBA 7, HBD 4, PSA 163.95, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: SWWMWESALNZXAY-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) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 123.23 nM (pChEMBL 6.909999847412109)
Descriptors: MW 536.63, ALogP 0.1, HBA 11, HBD 1, PSA 116.26, QED 0.5
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIKey: VOZSNLRKJQNWAZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.54, ALogP 4.69, HBA 7, HBD 3, PSA 118.96, QED 0.37
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1
InChIKey: KSDLUQFJGQMOIX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): Nc1cc2oc3cc(=O)c(-c4ccc(O)cc4O)cc-3nc2cc1-c1ccc(O)cc1O
InChIKey: ABNVFGQXCGFSFH-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluorescence assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 428.4, ALogP 4.03, HBA 8, HBD 5, PSA 150.04, QED 0.21
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: JOTUDEUQVXUYRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 356.82, ALogP 2.72, HBA 5, HBD 2, PSA 86.8, QED 0.75
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)Nc1cccc2c(=O)[nH]ccc12
InChIKey: ZTIVIIWGHFMLBU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 476.52, ALogP 5.69, HBA 4, HBD 3, PSA 86.88, QED 0.44
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3c2)c1
InChIKey: DKSOXYPMAAISQF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): C=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1
InChIKey: IYENMUFKHZZNRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524, ALogP 5.02, HBA 7, HBD 3, PSA 102.49, QED 0.37
Compound (SMILES): COc1cccc2nnn(CC(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)c(=O)c12
InChIKey: TXINLWSEWPZSAH-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.36, ALogP 2.7, HBA 6, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1F
InChIKey: QDZKLMUDTMBEOG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human PDE4B2 expressed in baculovirus infected Sf9 cell expression system preincubated for 10 mins followed by cAMP addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 425.49, ALogP 4.7, HBA 6, HBD 2, PSA 84.34, QED 0.59
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)(C)C
InChIKey: UFLJXMTXUWHXQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100.8 nM (pChEMBL 7)
Descriptors: MW 295.43, ALogP 2.48, HBA 4, HBD 2, PSA 67.15, QED 0.85
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(F)c1OC
InChIKey: AMLGBGSXVKQKOZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 499.61, ALogP 3.71, HBA 7, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): CC1=C(C(=O)CC(C)C)C(c2ccco2)NC(=O)N1
InChIKey: SJKDQEMDBJVZLQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 262.31, ALogP 2.52, HBA 3, HBD 2, PSA 71.34, QED 0.88
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ccccc1
InChIKey: PDMQRBRKIKYEDR-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 411.51, ALogP 5.26, HBA 4, HBD 1, PSA 74.77, QED 0.43
Compound (SMILES): CCCCCCCCCCCCN(C)C=O
InChIKey: JQVWURHUEOBNKK-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.39, ALogP 4, HBA 1, HBD 0, PSA 20.31, QED 0.36
Compound (SMILES): CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(C(=O)O)c(S(C)(=O)=O)c3)c1)c1ccccc12
InChIKey: JMANSVHLXPEHIF-UVMMSNCQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at human LXRbeta transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 604.73, ALogP 6.04, HBA 6, HBD 1, PSA 121.29, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)NC2CCN(c3ncnc4[nH]ncc34)CC2)cc1
InChIKey: PXKKHLWUZFUWSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 351.41, ALogP 2.45, HBA 5, HBD 3, PSA 98.83, QED 0.67
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2cccc(Cl)c2)n1
InChIKey: NCWBCPZAWSHVQY-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 332.77, ALogP 3.02, HBA 6, HBD 0, PSA 82.49, QED 0.79
Compound (SMILES): N#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: UOFQGOWSZWZKPR-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 590.6, ALogP 6.11, HBA 5, HBD 1, PSA 62.61, QED 0.29
Compound (SMILES): O=C(CCl)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIKey: XDXFTIIWLIQPOA-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 499.96, ALogP 4.08, HBA 6, HBD 2, PSA 108.28, QED 0.35
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: UCZZPKDXRPXEAF-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) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 534.64, ALogP -0.33, HBA 12, HBD 2, PSA 136.49, QED 0.46
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VYFLBBXRHBEKOZ-GFVABUGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 1365.61
Compound (SMILES): COc1cc(/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc(OC)c1OC
InChIKey: LBYQXORIPKEJMJ-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 395.48, ALogP 5.04, HBA 6, HBD 0, PSA 57.65, QED 0.41
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(CP(=O)(OC)OC)cc3)nc12
InChIKey: JHAPGQGRXCYODV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 455.48, ALogP 6.1, HBA 8, HBD 1, PSA 82.57, QED 0.32
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2)n1
InChIKey: ZETKDIGBGDRCMD-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.86, ALogP 2.88, HBA 5, HBD 1, PSA 86.09, QED 0.8
Compound (SMILES): c1cncc(Cn2cc(-c3ccnc4[nH]ccc34)nn2)c1
InChIKey: RVJPXDTZPIJZCS-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.3, ALogP 2.26, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): O=S(=O)(/C=C/c1cccnc1Cl)c1cccc(Cl)c1
InChIKey: CNSGELIRERNPQQ-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc([C@H](C)CC(=O)O)cc1NCNc1nc(C(F)(F)F)ns1
InChIKey: XBWKGLPRWBFNKX-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as effect on KYN level incubated for 48 hrs by rapidfire-mass spectrometry
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 487.59, ALogP 5.74, HBA 7, HBD 3, PSA 90.38, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: OWKWYVVPOVTWLO-OCCSQVGLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 299.37, ALogP 2, HBA 3, HBD 2, PSA 81.99, QED 0.84
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(C(=O)CCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: CJIXMPCTSMEQPG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1076.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SXOZZVDPOKZFFM-AIWQAHHJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 4103.59
Compound (SMILES): CN1CCN(CC2CCN(c3nccc4[nH]c(-c5cc(F)cc(F)c5)cc34)CC2)CC1
InChIKey: YJQJAXVKLFEHMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.53, ALogP 3.97, HBA 4, HBD 1, PSA 38.4, QED 0.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(OCC#CC#CCOc3ncnc4cc(OC)c(NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc34)ncnc2cc1OC)C(C)(C)C
InChIKey: PSMAEGAXHVXJJR-GTAQQLQFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1047.23
Compound (SMILES): O=C(NCc1ccc(-c2ncnc3[nH]ccc23)cc1)c1ccccc1
InChIKey: ZUWTWEPWXCWEFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 328.38, ALogP 3.55, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: LLPGZWIIGINNHR-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 654.61, ALogP 4.65, HBA 7, HBD 3, PSA 140.14, QED 0.11
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RJCYSTGPTPJPLG-QBCKSJLUSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 641.77, ALogP 1.3, HBA 7, HBD 8, PSA 218.45, QED 0.08
Compound (SMILES): Cc1ccc(CS(=O)(=O)Nc2ccc(-c3nc4cnc(N[C@@H]5CNC[C@@H](F)C5)nc4n(C(C)C)c3=O)cc2F)c(C#N)c1
InChIKey: HLGIVTZHPZFGOM-VXKWHMMOSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 608.68, ALogP 3.81, HBA 10, HBD 3, PSA 154.69, QED 0.27
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3c(C)cccc3c2=O)cc1
InChIKey: UUUQJHYOVJWEKZ-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccc3ncccc3c2)ccc1O
InChIKey: FDCRLLFTRZKKFG-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 377.4, ALogP 2.72, HBA 5, HBD 3, PSA 100.55, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cc1
InChIKey: WOFABKHZHRAGIU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 63.07 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.58, ALogP 6.23, HBA 6, HBD 3, PSA 113.08, QED 0.24
Compound (SMILES): S=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: BTOBMQDOJOLBIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by FRET assay
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 375.45, ALogP 4.15, HBA 4, HBD 2, PSA 54.88, QED 0.41
Compound (SMILES): CCCCOC(=O)CC1c2c(OC)ccc(OC)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ARPKUBPVDVPNDD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 515.51, ALogP 4.34, HBA 7, HBD 0, PSA 99.21, QED 0.38
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: UVZAZJXQOGNVTD-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(NS(C)(=O)=O)C3)cc2)nc2ccsc12
InChIKey: FHBQDHLSBCARJY-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 6823 nM (pChEMBL 5.170000076293945)
Descriptors: MW 574.73, ALogP 5.9, HBA 9, HBD 2, PSA 120.24, QED 0.25
Compound (SMILES): CCn1c2cc(N3CCN(C)CC3)c(OC)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
InChIKey: QMILYSISXZOKRR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 415.5, ALogP 3.29, HBA 6, HBD 1, PSA 77.29, QED 0.56
Compound (SMILES): N#C[C@@]1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: PHJKFZHPVVVLIY-KRWDZBQOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 265.31, ALogP 3.05, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1O
InChIKey: WLSVLYSVQYRXHB-IZZDOVSWSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escherichia coli BL21 (DE3) using RRADDSDDDD as substrate incubated for 10 mins in presence of [gamma-33P]-ATP by scintillation counting assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 396.75, ALogP 4.62, HBA 4, HBD 2, PSA 82.35, QED 0.58
Compound (SMILES): N#Cc1ccc(F)c(C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)c1
InChIKey: QRYCZHSAWWSBBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 579.01, ALogP 5.53, HBA 8, HBD 2, PSA 112.4, QED 0.25
Compound (SMILES): COc1ncc(-c2ccc3nccc(/C=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PSNIWFGSRBDMFK-XBXARRHUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo luminescent assay
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 579.63, ALogP 4.17, HBA 7, HBD 1, PSA 104.73, QED 0.33
Compound (SMILES): COc1ccc(-c2ccnc(Nc3ccc4c(N5CCOCC5)c(C(C)=O)c(=O)oc4c3)n2)cc1
InChIKey: LZGPQLHYALQVDQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 472.5, ALogP 4.04, HBA 9, HBD 1, PSA 106.79, QED 0.33
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: OSKLARGYVMOWIX-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of dPEG8 peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454, ALogP 3.68, HBA 8, HBD 3, PSA 119.97, QED 0.55
Compound (SMILES): Cn1cc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@@H]2CNCCO2)cn1
InChIKey: HGYKCQUYMKJVQI-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 391.44, ALogP 1.29, HBA 10, HBD 3, PSA 125.6, QED 0.57
Compound (SMILES): O=C(NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12)c1ccc(Cn2ccnc2)cc1
InChIKey: DIJLNXGHNDEKNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 477.53, ALogP 2.91, HBA 8, HBD 2, PSA 102.01, QED 0.28
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2cccc3ccccc23)cc1O
InChIKey: JOGJTHWJRLWWOS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.37, ALogP 2.19, HBA 5, HBD 3, PSA 108.75, QED 0.59
Compound (SMILES): CCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C
InChIKey: BPPWXNZELNDCBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 270.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 371.57, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CC1CCN(c2ccnc(NC(C)CN3CCN(C)CC3)n2)CC1
InChIKey: ASHBQTXIYOLPQT-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of full-length human OGA expressed in Expi293 (HEK293) cells using 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide dihydrate as fluorogenic substrate preincubated with enzyme followed by substrate addition and measured every 5 mins for 60 mins by fluorescence based analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 332.5, ALogP 1.76, HBA 6, HBD 1, PSA 47.53, QED 0.89
Compound (SMILES): O=S(=O)(/C=C/c1ccc(Cl)nc1)c1ccc(Cl)cc1
InChIKey: LGQSUHBSQVNVLX-BQYQJAHWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): CCC[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSCCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
InChIKey: CXYIZMOWQIOCCP-FGQBZIHESA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1429.69
Compound (SMILES): Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2ccccc2)cc1NCc1cccc(-c2ccccc2)c1C
InChIKey: AXWDICQYMYPLJO-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 2583 nM (pChEMBL 5.590000152587891)
Descriptors: MW 510.63, ALogP 5.7, HBA 5, HBD 4, PSA 90.82, QED 0.2
Compound (SMILES): CCn1cc2c(F)c(-c3ccc(C(/C=C4\OC(=O)NC4=O)(CC)CC)c(=O)[nH]3)ccc2n1
InChIKey: IORMJYMLFFLDAA-WQRHYEAKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.46, ALogP 3.76, HBA 6, HBD 2, PSA 106.08, QED 0.57
Compound (SMILES): N#CC1(Cc2ccc(O)c(F)c2)CCc2cc(O)ccc21
InChIKey: LXXPLELBTPYADS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 283.3, ALogP 3.19, HBA 3, HBD 2, PSA 64.25, QED 0.89
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cnn(C)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: CPSOVVXKKKGDGZ-GVNKFJBHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.04, ALogP 4.79, HBA 6, HBD 1, PSA 65.76, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)CC2)c1
InChIKey: GJJYDZBWLBPIPJ-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) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 563.64, ALogP -0.13, HBA 13, HBD 1, PSA 159.4, QED 0.32
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: BBSDBCCFBLCBIV-ITGUQSILSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.42, ALogP 1.97, HBA 9, HBD 3, PSA 124.85, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: SVVWGBASDGRNSJ-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 653.63, ALogP 4.28, HBA 7, HBD 2, PSA 132.8, QED 0.21
Compound (SMILES): COc1ccccc1-c1ccc(Cc2c(C)c3ccc(OCC(O)CN4CCC(C(N)=O)CC4)cc3oc2=O)cc1
InChIKey: ATXFMESVPWAMCG-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 556.66, ALogP 4.3, HBA 7, HBD 2, PSA 115.23, QED 0.28
Compound (SMILES): Cc1ccccc1CCN(C)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: JBQATLBGPVFWML-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.53, ALogP 2.44, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIKey: CEBRSPUCLVLGST-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 341.85, ALogP 3.75, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CC1(C)Oc2cncc(Cl)c2-c2[nH]c(C(N)=O)cc21
InChIKey: ZRCRKSJBXVRFPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 277.71, ALogP 2.46, HBA 3, HBD 2, PSA 81, QED 0.84
Compound (SMILES): O=C(NCc1ccc(C(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIKey: VBFFRUPHUCBCTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 123.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 531.29, ALogP 6.98, HBA 3, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): COc1ccc(-c2ccccc2C2CCN(C[C@@H](O)COc3cnccn3)CC2)cc1
InChIKey: PWHNJQBOEGRUHX-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.53, ALogP 3.77, HBA 6, HBD 1, PSA 67.71, QED 0.6
Compound (SMILES): N#Cc1cn(Cc2cccc(Cl)c2)c2ccc(-c3noc(=O)[nH]3)cc12
InChIKey: KBEWFAUFQUDHPP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 350.76, ALogP 3.56, HBA 5, HBD 1, PSA 87.61, QED 0.61
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2c(F)cc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)[nH]1
InChIKey: RUAMBLROXOJUCR-VPUSJEBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 700.78, ALogP 7.1, HBA 7, HBD 3, PSA 129.31, QED 0.11
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)NC1(c2ccccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: DOLXGWIZOQOXAE-UPVQGACJSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 549.62, ALogP 4.57, HBA 6, HBD 2, PSA 100.36, QED 0.45
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1ccncc1
InChIKey: HORDWGXYIMFVOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin) using biotinylated CTnI as substrate by HTRF analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 445.55, ALogP 3.79, HBA 8, HBD 3, PSA 95.07, QED 0.43