lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: GOUONROMMLUDGC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 659.61, ALogP 8.26, HBA 5, HBD 3, PSA 103.26, QED 0.13
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1cc(Br)ccc1NCc1cn(Cc2ccc(Br)cc2)nn1
InChIKey: RQUNKORAOTTWOS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-Quencher as substrate incubated under dark condition for 90 mins by FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 608.29, ALogP 5.94, HBA 7, HBD 3, PSA 108.83, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: LRAVCRYIDZOXGD-YACSFGTRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 959.2, ALogP 0.54, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(-c3cc(F)cc(Cl)c3)o2)no1
InChIKey: IPJGFFHOIFJUQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly(I:C) -induced ISG54 RNA expression preincubated for 24 hrs followed by poly(I:C) addition and measured after 4 hrs by SYBR green dye-based qRT-PCR analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.74, ALogP 4.48, HBA 5, HBD 0, PSA 64.95, QED 0.7
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccc(F)cc5Cl)nc4n3)nc12
InChIKey: LYFPVLPPPACQOG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.81, ALogP 3.91, HBA 7, HBD 0, PSA 73.27, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)CCCC1
InChIKey: KWEQQTKSVSFAKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using [14C]-arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by thin layer chromatographic method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 373.91, ALogP 4.63, HBA 3, HBD 0, PSA 39.07, QED 0.67
Compound (SMILES): O=C(CSC(=S)N/N=C/c1ccccn1)Nc1ccccc1
InChIKey: UMNSRIHOECXZPJ-LICLKQGHSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 330.44, ALogP 2.66, HBA 5, HBD 2, PSA 66.38, QED 0.5
Compound (SMILES): COC(=O)Cc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: IQVGUQCFJKNCOS-RIYZIHGNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 265.34, ALogP 0.96, HBA 4, HBD 2, PSA 76.71, QED 0.37
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1
InChIKey: GHRMMFDRXQYJON-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 522.1, ALogP 5.01, HBA 7, HBD 3, PSA 127.07, QED 0.36
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: OZSRLNZYSOUOCT-INIZCTEOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 475.96, ALogP 5.69, HBA 5, HBD 1, PSA 63.05, QED 0.41
Compound (SMILES): CCC1(O)CC(C(C)C)[Se]C(c2ccc(C)cc2)=N1
InChIKey: YEGZKLYXBKZJRZ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70531
Assay: Inhibition of recombinant rat GST-tagged eEF2K expressed in Escherichia coli BL21 (DE3) cells using yeast eEF2 as substrate preincubated for 30 mins followed by ATP/[gamma-32P]-ATP addition measured after 10 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 324.33
Compound (SMILES): Nc1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3cccc(O)c3)c2c1
InChIKey: RKKVMVQIMVDXMA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.37, ALogP 5.35, HBA 5, HBD 3, PSA 84.06, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)nn2)cc1
InChIKey: LYKJQWAEPRUUEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.8, ALogP 1.8, HBA 6, HBD 1, PSA 107.94, QED 0.71
Compound (SMILES): CC(=O)Oc1ccc(/C=N/NC(=O)c2ccc(CN3CCCC(OC(C)=O)C3)cc2)cc1
InChIKey: QVYPDZJOCKVXAT-AFUMVMLFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 437.5, ALogP 2.9, HBA 7, HBD 1, PSA 97.3, QED 0.31
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C3(O)CSC(=S)N3Cc3cccnc3)cc2)c1
InChIKey: IFHZZQKBJZKBCE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 487.63, ALogP 3.57, HBA 7, HBD 2, PSA 91.76, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4ccccn4)cc3)c2)n1
InChIKey: OJQYNOFNBMGNIM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 499.6, ALogP 5.05, HBA 7, HBD 2, PSA 106.1, QED 0.25
Compound (SMILES): CN(C)CCOc1ccc(Oc2c(-c3ccc(F)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: NSPCQMFJRUCQGQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 435.45, ALogP 5.04, HBA 6, HBD 1, PSA 72.14, QED 0.41
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: NEADTIRNSNHZOL-DHDCSXOGSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.88, ALogP 4.41, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COc1ccc(C(=O)CCC2C=CN(Cc3cccc(Cl)c3)C=C2C(N)=O)cc1OC
InChIKey: JVHQPCGYNVTJER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.93, ALogP 4.34, HBA 5, HBD 1, PSA 81.86, QED 0.59
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cn1
InChIKey: NYWGKQVIROBAQG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.42, ALogP 3.8, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): O=Cc1cccc(OCc2ccc(Br)cc2)c1
InChIKey: ZYCYRFSDPSJVJO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.14, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: JQNQPKBBTGNLPM-VTWSTLNFSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1173.39
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c1cccc(NC(=N)N)c1)c1ccccc1
InChIKey: QYKHSZCOMAXNCJ-GUYCJALGSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP 0.56, HBA 5, HBD 7, PSA 186.5, QED 0.2
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccnc5)c4)s3)ccc2C1=O
InChIKey: HKAMHCXZKNDFHZ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 462.56, ALogP 4.26, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(Cl)cc1
InChIKey: NRZYHEKLGNGTBL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.93, ALogP 5.04, HBA 7, HBD 1, PSA 86.75, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1)C(F)(F)F
InChIKey: RUFXDGIIOSRPFV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.6, ALogP 5.33, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): O=C(O)C1CCCN(CCCC#Cc2cccc(N=Nc3cccc4ccccc34)c2)C1
InChIKey: NDXMKBPTGVXGBT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 425.53, ALogP 6.18, HBA 4, HBD 1, PSA 65.26, QED 0.29
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NS(C)(=O)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: DWTBFGDGXXLYHW-ZHWSUUDBSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 1 hr by TR-FRET assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 497.74, ALogP 4.11, HBA 5, HBD 3, PSA 103.7, QED 0.51
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc3ccccc3nc2Cl)S1
InChIKey: UIOFCEMFKABUAU-POHAHGRESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 290.73, ALogP 3.21, HBA 4, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: RKVGVUCXMUXZTG-MWLLWXECSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transrepression of VP16-tagged VDR (unknown origin) expressed in HEK293 cells harboring pCMX-GAL4-NCoR and MH100(UAS) X 4tk-LUC reporter plasmid assessed as increase in NCoR recruitment by beta-galactosidase reporter gene based mammalian two-hybrid assay
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): Cc1cccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIKey: PVQBQICKPMWELZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 279.34, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(Cl)cc5Cl)c4)s3)ccc2C1=O
InChIKey: WCSXBFOIBDTGPZ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 530.46, ALogP 6.17, HBA 5, HBD 1, PSA 79.37, QED 0.33
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(-c2ccccc2)c2ncnn12
InChIKey: FNSSYFZBVJGELQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.29, ALogP 0.92, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CCNC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: TWEUHVZHTLEEIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) pre-incubated for 20 mins before S-Butyrylthiocholine iodide substrate addition by Ellman reagent based spectrophotometry
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 394.43, ALogP 3.22, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): Cc1nn(Cc2nc3ccccc3n2CCCCO)c2c1CCCC2
InChIKey: URCIVYHWXZHGQF-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.46, ALogP 3.24, HBA 5, HBD 1, PSA 55.87, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2c(C(c3cc(OC)c(O)c(OC)c3)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIKey: YCOICVZJTMETDO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 824.98, ALogP 6.61, HBA 9, HBD 5, PSA 181.07, QED 0.07
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC4CCCC4)cc3)nc2N1C1CCCC1
InChIKey: UZVJWQPORUUHRW-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 23.87 nM (pChEMBL 7.619999885559082)
Descriptors: MW 498.65, ALogP 3.95, HBA 7, HBD 2, PSA 107.53, QED 0.6
Compound (SMILES): COc1ccc(CCN(C)CCCN2c3ccccc3Sc3ccccc32)cc1OC
InChIKey: VNYFIYSJUBBQFL-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.61, ALogP 5.87, HBA 5, HBD 0, PSA 24.94, QED 0.42
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C(C)C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1
InChIKey: USIHDOVZZRFRAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.72, ALogP 6.22, HBA 7, HBD 1, PSA 63, QED 0.3
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CNOC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: XFEYKYIUDLHUCJ-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.92, ALogP 2, HBA 7, HBD 4, PSA 100.41, QED 0.47
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)nccc2n1Cc1cccc(Cl)c1
InChIKey: RRPRGLHPLTWANZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.9, ALogP 3.67, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: MBFRPRCYZAVISU-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cn2)ccc1F
InChIKey: LZBKNQUXDJOQAL-MGPUTAFESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 436.49, ALogP 4.54, HBA 7, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(-n2cc(Cn3ccc(=O)[nH]c3=O)nn2)c1
InChIKey: GCKHOBJYZJZSLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4871 nM (pChEMBL 5.309999942779541)
Descriptors: MW 348.34, ALogP -1.19, HBA 8, HBD 2, PSA 145.73, QED 0.61
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: LIRJUPFMKLVNMO-XMMPIXPASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 508.96, ALogP 5.07, HBA 3, HBD 3, PSA 94.02, QED 0.4
Compound (SMILES): COc1cc2ncc(-c3ccnc(N)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: XAKWGUFILBMXGB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.44, ALogP 2.56, HBA 7, HBD 1, PSA 99.58, QED 0.77
Compound (SMILES): CCOC(=O)c1nc2ccccc2nc1Nc1ccc(O)cc1
InChIKey: AWAJVFRNFFRTEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.26, HBA 6, HBD 2, PSA 84.34, QED 0.57
Compound (SMILES): COc1ccc(NC(=S)NNC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: TUWLTKDGXJGJDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by ADPH probe-based fluorescence assay
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.48, ALogP 2.12, HBA 5, HBD 4, PSA 108.56, QED 0.46
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)c1/C=N/NC(N)=S
InChIKey: OTMWMINFDZTXRS-CCVNUDIWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.57, ALogP 4.38, HBA 7, HBD 4, PSA 143.44, QED 0.14
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ncccc5F)[nH]c4c3)nc12
InChIKey: POCNJEYXZOYKRH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 359.37, ALogP 3.49, HBA 6, HBD 1, PSA 84.65, QED 0.52
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)cc2)[C@@H](N)CC3)c1
InChIKey: LDNOZCUSVDKDHB-YADHBBJMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.01, ALogP 3.03, HBA 6, HBD 2, PSA 99.24, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3ncccc23)cc1OC
InChIKey: KOPHMYUHASBICH-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@H](O)CO
InChIKey: SQWPYMHLYZKCEN-MBSDFSHPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccoc3)nc2cc1OCCCN1CCCC1
InChIKey: GXAJALCTHNRXSM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.61, ALogP 4.87, HBA 7, HBD 1, PSA 63, QED 0.45
Compound (SMILES): O=C(O)C[C@@H](CC1CCCC1)C(=O)N(c1nc(-c2ccccc2-c2ccc(-n3cccn3)nc2)cs1)C1CC1
InChIKey: RJTZSTPWVMFXJL-JOCHJYFZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 541.68, ALogP 6.22, HBA 7, HBD 1, PSA 101.21, QED 0.26
Compound (SMILES): CC1(OC(=O)N2[C@H]3CC[C@H]2CC(Oc2ncnc(Nc4ccc(C#N)cc4Cl)c2F)C3)CCC1
InChIKey: PJIXDNGHWQJIAP-HOTGVXAUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 485.95, ALogP 5.34, HBA 7, HBD 1, PSA 100.37, QED 0.61
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C3=CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: QYKHEFBHQZYBTF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.68, ALogP 5.57, HBA 6, HBD 1, PSA 49.86, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2ccccc2)c1
InChIKey: BTGWXRWVIAQIMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4EBP1 peptide as substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 572.07, ALogP 5.18, HBA 8, HBD 2, PSA 104.74, QED 0.33
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: PBNRAPJIUCQOJJ-QTMPPVLASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 500.56, ALogP 4.94, HBA 4, HBD 4, PSA 107.11, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c[nH]c3c(=O)n(Cc4cc(F)ccc4C#N)c(N4CCC[C@@H](N)C4)nc23)cc1F
InChIKey: LSAJFOOREUHWOV-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 538.58, ALogP 2.92, HBA 8, HBD 2, PSA 137.87, QED 0.4
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(NCc3ccccc3)n2)cc1
InChIKey: CWIQJLUBNASVBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.87, ALogP 3.24, HBA 7, HBD 2, PSA 92.27, QED 0.64
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Oc3cc(C(F)(F)F)ncn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: RDEPSLFEVZRLLX-CABCVRRESA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 471.44, ALogP 2.6, HBA 7, HBD 0, PSA 90.21, QED 0.53
Compound (SMILES): CN1CCN(c2cc(Nc3nccc(Nc4ccc(F)c(Cl)c4F)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: IHVMCASLVYXTQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 508.98, ALogP 4.05, HBA 8, HBD 2, PSA 90.46, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1
InChIKey: LKIBLRWGJSMZPW-OVCLIPMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 2578 nM (pChEMBL 5.590000152587891)
Descriptors: MW 471.44
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C/C=C(\C)COC(=O)C=C(C)C
InChIKey: LQVFHCHIXRGDGH-LHHJGKSTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate pretreated for 3 mins followed by substrate addition measured immediately
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 342.39, ALogP 3.8, HBA 5, HBD 0, PSA 65.74, QED 0.35
Compound (SMILES): Cc1ccc(-c2c(C(F)(F)F)nc3c(-c4ccc(C)cc4)cccc3c2-c2ccc(C)cc2)cc1
InChIKey: WAEBBEMGLHNURG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 467.53, ALogP 9.18, HBA 1, HBD 0, PSA 12.89, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccsc5)cc4c32)ccc1C
InChIKey: FJNULDLUBJRUJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.52, ALogP 5.7, HBA 5, HBD 1, PSA 63.99, QED 0.29
Compound (SMILES): C/C=C/c1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OCCCN4CCOCC4)cc23)cc1
InChIKey: BAILKEZVTQZRCF-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using ULight-poly GT as substrate preincubated for 120 mins followed by substrate addition measured after 2 hrs by spectrophotometric method
Measurement: IC50 = 235.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 547.7, ALogP 4.61, HBA 9, HBD 1, PSA 81.21, QED 0.31
Compound (SMILES): CSC(=S)N/N=C/c1cc[nH]n1
InChIKey: WXKIUMKQDGCGQI-XBXARRHUSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 200.29, ALogP 0.98, HBA 4, HBD 2, PSA 53.07, QED 0.42
Compound (SMILES): Cc1c(C(=O)N(C)C)c[n+](C)c2cccc(OC(=O)N(C)C)c12.[I-]
InChIKey: NNAJPLFUKIWTCY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.38, ALogP 1.73, HBA 3, HBD 0, PSA 53.73, QED 0.79
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCCN)c(C)c1
InChIKey: CDGZEJUQQJTSQX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 355.52, ALogP 5.23, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)CCC1
InChIKey: TXQNJYZTOAHJHZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.95, ALogP 4.29, HBA 8, HBD 1, PSA 109.6, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(N)=O
InChIKey: BJQPVQHWOWXNKD-NPYZOWCXSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1023.29
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)c1cccc(Cl)c1
InChIKey: YHUIDYJFXOAKRL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.31, ALogP 6.03, HBA 3, HBD 2, PSA 75.95, QED 0.38
Compound (SMILES): O=C(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O
InChIKey: OTKTZEZTFCAULO-DEOSSOPVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.44, ALogP 5.61, HBA 5, HBD 3, PSA 121.28, QED 0.35
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC4CC4)CC3)s2)cc1
InChIKey: SSSCMBMMNBOAGG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.61, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): Cn1nc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIKey: HZZCFCAKQYBGLE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) using [14C]androstenedione as substrate in presence of NADPH generating system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.21, ALogP 1.79, HBA 5, HBD 2, PSA 80.04, QED 0.88
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cl
InChIKey: IXCSTYGAWVVVNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 230.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.45, ALogP -0.42, HBA 6, HBD 2, PSA 82.11, QED 0.7
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2cccc3ncccc23)cc1
InChIKey: ZLUWQTRFHOLVJD-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 326.42, ALogP 3.99, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): Nc1ccccc1NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIKey: BGBBFURFEHZTRD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using FLUOR DE LYS-Green as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 394.35, ALogP 4.51, HBA 3, HBD 2, PSA 58.36, QED 0.46
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: QHRNHXNZOJDMES-YFRLHJGISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 3743.28
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCCCC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)c2-c2ccc(OC)cc2)cc1
InChIKey: DROWJHQANCPGEH-VSWJUTGMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in appearance of oxidized TMPD using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 600.62, ALogP 1.2, HBA 12, HBD 5, PSA 190.04, QED 0.14
Compound (SMILES): CC(C)C[C@H](C(=O)O)[C@@H]1CO1
InChIKey: RYZINPYPTVDRHP-BQBZGAKWSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 33060 nM (pChEMBL 4.480000019073486)
Descriptors: MW 158.2, ALogP 1.13, HBA 2, HBD 1, PSA 49.83, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccc(F)cc1
InChIKey: GWKHRTVSZLSEIP-RGVLZGJSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 389.41, ALogP 2.23, HBA 5, HBD 2, PSA 99.07, QED 0.62
Compound (SMILES): CCCCOC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: JXZFEUGOILLGCG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 263.12, ALogP 3.66, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]c(CN3CCN(C)CC3)cc2c1)c1ccccc1
InChIKey: HJMRTMZSVDRNJY-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 106.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 521.62, ALogP 4.63, HBA 6, HBD 3, PSA 89.7, QED 0.25
Compound (SMILES): CN1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
InChIKey: AUBURUGPSNXIHB-JJFYIABZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 534.99, ALogP 5.89, HBA 6, HBD 0, PSA 58.44, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIKey: WGMXXJDJGHYCCA-YCRREMRBSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.73, ALogP 4.15, HBA 4, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(c1cccc(Cl)c1)C(=O)N2
InChIKey: RJKAMFDMSQKRBP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.79, ALogP 4.68, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNC(N)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: WUZFXJIDWNYBKO-GACGVVCNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.69, ALogP 4.7, HBA 3, HBD 4, PSA 95.58, QED 0.44
Compound (SMILES): CC(OC(=O)c1nccnc1N)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: ACZKLNIJFOPLKR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at Adenosine receptor subtype 2B in human RBC assessed as change in erythrocyte morphology incubated for 3 hrs with occasional gentle stirring for every 30 min measured for every 12 hrs by microscopic analysis
Measurement: EC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.33, ALogP 0.65, HBA 8, HBD 2, PSA 125.66, QED 0.76
Compound (SMILES): Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HRLKCTNSFZIMPQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.76, ALogP 0.67, HBA 2, HBD 3, PSA 94.73, QED 0.52
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccc(Cl)cc1
InChIKey: BRVKHMLEYAAWFA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins
Measurement: IC50 = 2316 nM (pChEMBL 5.630000114440918)
Descriptors: MW 270.79, ALogP 3.34, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): C#CCN(CC#N)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: ZKJXHUSCJMIHGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.47, ALogP 0.97, HBA 7, HBD 2, PSA 94.69, QED 0.4