lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccncc2)cc1-n1cnnn1
InChIKey: URHRZMBWXUNYKB-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 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.37, ALogP 2.34, HBA 7, HBD 1, PSA 94.82, QED 0.74
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CCC[C@H]3C(=O)O)c2)nc(C(F)(F)F)c1
InChIKey: CCNXGLAVBNFNOY-UQKRIMTDSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.36, ALogP 3.04, HBA 5, HBD 2, PSA 105.75, QED 0.79
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3)c(O)cc2Br)C1=O
InChIKey: HHULADAVMILGEX-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 437.28, ALogP 2.77, HBA 8, HBD 2, PSA 118.64, QED 0.7
Compound (SMILES): CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: YGFJMLGZTAWLOO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.45, ALogP 1.94, HBA 6, HBD 3, PSA 117.26, QED 0.7
Compound (SMILES): O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccccc2)cc1
InChIKey: NLGJTYWLSAKIEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 329.38, ALogP 2.18, HBA 4, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(OC(F)F)n1
InChIKey: NZHRAHHWSLNTHE-HZPDHXFCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: FLAP Binding Assay (Test A): Compounds were tested in a competition binding assay using 3H-MK591 as tracer. (Preparation of MK-591 is described in Bioorg. Med. Chem. Lett. 1999, 9, 2391). A 100,000×g pellet from COS-7 cells stably transfected with a plasmid expressing human ALOX5AP was the source of FLAP. Membrane pellets were resuspended in buffer (100 mM Tris-HCl, 0.05% Tween-20, 140 mM NaCl, 2 mM EDTA, 0.5 mM DTT, 5% Glycerol, pH 7.5) to give a final protein concentration of 12 mg/mL (2 μg/well). To perform assays, 1.4 μL compounds were dispensed into 96-well plates in 3-fold dilution series in triplicate. 84 μL radioligand (25000 CPM, 2 nM final concentration in assay) was then added followed by 84 μL membrane suspension and incubation at rt for 60 min. Following filtration, filter plates were dried 12 h at RT (or 50° C. for 1 hour). 50 μL scintillant was then added, the filterplates were sealed and radioactivity was measured in a microbeta counter. Specific binding was defined as total binding minus non-specific binding. Total binding was defined as 3H-MK591 bound to membranes in the absence of competitor, non-specific binding was defined as 3H-MK591 in the presence of 0.1 mM MK-591. IC50 values were determined by plotting % inhibition versus log compound concentration and using a one site dose response model.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.45, ALogP 4.04, HBA 6, HBD 2, PSA 101.9, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)N1CCCC1
InChIKey: SGRDUBNESZDOEJ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 259.39, ALogP 3.8, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)cc2C(=O)O)c1=O
InChIKey: BBCDASHVLSBESX-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 414.44, ALogP 0.85, HBA 7, HBD 2, PSA 110.56, QED 0.7
Compound (SMILES): C[C@](O)(CN1CCc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: DQASAPDXYUWSDF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 407.37, ALogP 3.47, HBA 4, HBD 2, PSA 76.36, QED 0.76
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: VCPKZJLNZGDFKN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 343.36, ALogP 2.69, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: COHAZXFDXWWIGY-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): O=C(N[C@H]1CNc2cc(Cl)ccc2NC1=O)c1nnc(Cc2ccccc2)[nH]1
InChIKey: JUBDUCFQSMDZLV-HNNXBMFYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.84, ALogP 2.21, HBA 5, HBD 4, PSA 111.8, QED 0.54
Compound (SMILES): CN(CCCCC(=O)Nc1ccc(O)c2ncccc12)c1ccccc1
InChIKey: MITKSCUVAGRGHG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 349.43, ALogP 4.19, HBA 4, HBD 2, PSA 65.46, QED 0.5
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCNc3ccccc3-c3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: SXRSFRXEBRUKAP-BSTGHFCXSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 641.9, ALogP 8.05, HBA 7, HBD 2, PSA 109.86, QED 0.19
Compound (SMILES): NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-n3cccn3)cc2)C1
InChIKey: BNWFPSQVEOUBEH-KRWDZBQOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 91600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 461.5, ALogP 2.86, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): COc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: VOFXEDHWXBZACG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.57, ALogP 4.16, HBA 7, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)cc1)C(=O)O
InChIKey: IVNPTURJCAQYEW-QVIHXGFCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 472.46, ALogP 6.98, HBA 5, HBD 1, PSA 80.48, QED 0.34
Compound (SMILES): O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIKey: BVFILFYBSTWUCR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 547.51, ALogP 6.92, HBA 5, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C(C)(C)C#N)nc34)CC2)CC1
InChIKey: RDIMXZNVTCBJKO-KESTWPANSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.65, ALogP 3.41, HBA 11, HBD 2, PSA 137.12, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)nc1)c1ccc(N(C)C)cc1
InChIKey: WNUOARVONLZPJK-VHSSKADRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Tracer Red binding to human ERG expressed in membranes by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.45, ALogP 3.35, HBA 4, HBD 2, PSA 57.26, QED 0.8
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(Cl)ccc2n1C/C(F)=C/CN.Cl
InChIKey: HOMZYXNJCWDPKQ-WPTDRQDKSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.95, ALogP 4.33, HBA 4, HBD 1, PSA 68.33, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: JLJLHDXHENENSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 513.91, ALogP 5.86, HBA 4, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): CC(=O)OCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: PHJDOTVTYUYLEH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 331.76, ALogP 2.65, HBA 6, HBD 0, PSA 65.6, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(SCC(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: YUJYQVRWHHVBKK-SHYZEUOFSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.43, ALogP -0.37, HBA 11, HBD 3, PSA 168.47, QED 0.5
Compound (SMILES): N#CN1CCC(CC(=O)N2CC(c3ccc(O)cc3)C2)C1
InChIKey: YNVVVXSPWFMQKP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 285.35, ALogP 1.51, HBA 4, HBD 1, PSA 67.57, QED 0.85
Compound (SMILES): NC(CCCCB(O)O)(CNS(=O)(=O)NCc1ccccc1)C(=O)O
InChIKey: ZTSHQIRJAXPZHX-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human arginase 1 using L-arginine as substrate measured after 60 mins in presence of manganese chloride by o-phthaldialdehyde/primaquine diphosphate reagent based colorimetric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.24
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: GDQRXRBEHLAKGY-RZQQEMMASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.49, ALogP -0.05, HBA 7, HBD 3, PSA 128.94, QED 0.33
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CCC(N(C)C)CC2)n1.Cl
InChIKey: HTVXDWFIUAEROU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.54, ALogP 3.58, HBA 8, HBD 1, PSA 70.07, QED 0.71
Compound (SMILES): CC(C)(C)[C@H]1[C@H](C(=O)c2cc(Cl)ccc2Cl)[C@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@@H]1C(=O)O
InChIKey: VIBFLUQJARJJHB-QORCZRPOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells measured after 18 to 24 hrs by HRP based luminescence assay
Measurement: EC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 530.49, ALogP 7.07, HBA 3, HBD 1, PSA 74.68, QED 0.42
Compound (SMILES): Cc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
InChIKey: LXMKACJDWYHEEG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.77, ALogP 3.37, HBA 4, HBD 2, PSA 81.57, QED 0.77
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)s1
InChIKey: JOVIGUJPWLZAOE-IDVLALEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 400.94, ALogP 3.68, HBA 5, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIKey: WKDBRCUUDXLTIM-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/p85α and p110γ were purchased from Invitrogen, p110δ/p85α and p110β/p85α were from Millipore.Primary screening data and IC50 values were measured using Transcreener KINASE Assay (Bellbrook, Catalog #3003-10K). The Assay can be carried out according to the procedures suggested by the manufacturer. It is a universal, homogenous, high throughput screening (HTS) technology using a far-red, competitive fluorescence polarization immunoassay based on the defection of ADP to monitor the activity of enzymes that catalyze group transfer reactions. Briefly, the Transcreener KINASE Assay was designed as a simple two-part, endpoint assay as follows:    1) Preparation of 25 uL kinase reaction: the 25 uL kinase reaction was performed by preparing a reaction mixture containing 10 uL kinase buffer (50 mM HEPES, 100 mM NaCl, 1 mM EGTA, 0.03% CHAPS, 3 mM MgCl2, and freshly supplemented 1 mM DTT), and 10 uL 30 uM PIP2 and 10 uM ATP, 5 uL test compound solution (the compound was dissolved in DMSO, the final concentrations of the compound in the reaction mixture were at 1 uM, 0.3 uM, 0.1 uM, 0.037 uM, 0.012 uM, 0.0041 uM, 0.0014 uM and 0.0005 uM, and final concentration of DMSO in the reaction mixture was 2%) or 5 uL control (2% DMSO). The reaction mixture was added into desired wells of a 96-well plate. The plate was sealed and incubated for 80 min at room temperature.    2) Next, 25 uL ADP detection mix was added into each well. The plate was sealed again and incubated for 60 min at room temperature. Then fluorescence polarization was measured by Tecan Infinite F500 Reader.Data was analyzed and IC50 values were generated using the add-in software for Microsoft Excel, Xlfit (version 5.3).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 390.84, ALogP 3.47, HBA 8, HBD 2, PSA 117.81, QED 0.55
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)ncc1F
InChIKey: WXNYEPSDUHRGAY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 596.76, ALogP 3.8, HBA 9, HBD 3, PSA 105.73, QED 0.32
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCC2
InChIKey: LCBHEWKTZDBZSI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.51, ALogP 4.89, HBA 7, HBD 1, PSA 60.56, QED 0.51
Compound (SMILES): Nc1nnc(N2CC[C@@H](Nc3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: XEPCFWCPQXKTNL-LLVKDONJSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.51, ALogP 1.84, HBA 10, HBD 3, PSA 121.95, QED 0.57
Compound (SMILES): N#CN1CC[C@@H](N2CCCN(c3cc(-c4ccccc4)no3)S2(=O)=O)C1
InChIKey: RYHYEMMGRLPTGZ-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 373.44, ALogP 1.65, HBA 6, HBD 0, PSA 93.68, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(-c2cccc(O)c2)cs1
InChIKey: SFRJQFVXNIHSGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.28, ALogP 2.47, HBA 4, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: WRUDSRGEWFOPJJ-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 463.52, ALogP 5.88, HBA 4, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): Cn1c(Cc2ccc(C(=O)NO)cc2)nnc1-c1ccccc1
InChIKey: PYRZUONFEKXXRZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 308.34, ALogP 2.19, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): COCCN1CCN(C(CN2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc2)CC1
InChIKey: KMUPYGQPYFZKFP-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 450.63, ALogP 3.34, HBA 5, HBD 1, PSA 48.05, QED 0.64
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CC(=O)N3CCOCC3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: BKIKKPOAGTUSNF-TUNNFDKTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.59, ALogP -0.51, HBA 9, HBD 3, PSA 153.7, QED 0.4
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(Cc2ccccc2)CC1
InChIKey: UNKWLUYKBRHNMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.49, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccc(Br)cc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: JSRXTHWZVFGCJR-CXEQAMIMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 1 min for 7 mins by fluorimetric method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 582.43, ALogP 5.26, HBA 10, HBD 4, PSA 141.34, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(C)cc3c(Oc4cc(CN)ncn4)cccc32)cn1.O=C(O)C(F)(F)F
InChIKey: JQRRSWWLEORKQC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.43, ALogP 3.44, HBA 7, HBD 1, PSA 88.08, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CSCC3)cc1
InChIKey: NAHIKSGGBQEYMV-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC10 (unknown origin) measured after 1 hr by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 338.43, ALogP 3.6, HBA 4, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): COC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)C/C(=C\OC3C=C(C)C(=O)O3)C(=O)C(C)(C)C2CC[C@@]1(C)O
InChIKey: DKQAIULGOPWQIM-JZLDRJQVSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 610.83, ALogP 7.85, HBA 7, HBD 1, PSA 99.13, QED 0.1
Compound (SMILES): Clc1ccc2sc(SCCCc3cc4c(cc3OCCc3cccc5ccccc35)C3CCC4N3)nc2c1
InChIKey: SGHUDPDRTOCOLR-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 557.18, ALogP 8.93, HBA 5, HBD 1, PSA 34.15, QED 0.15
Compound (SMILES): CC1C[C@H]2[C@H](O)[C@@H]3O[C@]4(C1)OC1CCN5CCCC24[C@]13C5
InChIKey: HYZOLPKXXWASDI-CDWUSYSASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate preincubated for 15 mins followed by substrate addition measured every minute for 15 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.39, ALogP 1.37, HBA 4, HBD 1, PSA 41.93, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@@H](CC1CCCCC1)N[C@H](c1ccc2ccccc2c1)C(F)(F)F)B(O)O
InChIKey: OBWTUSNVTNXDDS-AUURQCAXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 651.58
Compound (SMILES): COc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: NIMDHPBOPNWALH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.22, ALogP 1.57, HBA 5, HBD 0, PSA 75.87, QED 0.64
Compound (SMILES): c1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C2CCNCC2)cc1
InChIKey: LQKSCDSIQFHFLN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST2A receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.52, ALogP 4.06, HBA 4, HBD 2, PSA 58.53, QED 0.53
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)cc5F)cc4)c12)CCC3
InChIKey: RZGCEUUENFKYJF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 435.89, ALogP 4.47, HBA 5, HBD 2, PSA 85.83, QED 0.5
Compound (SMILES): Cn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)nc4ccc(CO)cn34)ccc2C(F)(F)F)n1
InChIKey: QOSKKAFUOBWZLW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TRKA expressed in U2OS cells using Poly(Glu:Tyr) as substrate after 30 mins by scintillation counting assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.47, ALogP 5.17, HBA 6, HBD 2, PSA 84.45, QED 0.36
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC3CCC3)cnc12
InChIKey: JRIPOPFVEBKVOP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 430.47, ALogP 2.34, HBA 9, HBD 3, PSA 118.24, QED 0.43
Compound (SMILES): NC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)c(Cl)ccc2c1=O
InChIKey: UOATVSFVBCGXMA-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9Z2
Assay: Inhibition of Cy5-preE-let-7g binding to recombinant human N-terminal His6-tagged Lin28a expressed in Escherichia coli Rosetta2 (DE3) pLysS measured after 30 to 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 417.08, ALogP 4.98, HBA 3, HBD 3, PSA 87.98, QED 0.56
Compound (SMILES): O=C(/C=C/c1sc(N2CCOCC2)nc1-c1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIKey: GVQVGSROCYSRQY-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase1 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 504.84, ALogP 5.71, HBA 5, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccc3ccncc3c2)cnc1Cl
InChIKey: RMJLOSBBQUURBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.8, ALogP 3.32, HBA 4, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: JGLMVXWAHNTPRF-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Induction of STING in human PBMC assessed as increase in IFNbeta secretion
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 849.95, ALogP 2.35, HBA 14, HBD 4, PSA 253.05, QED 0.08
Compound (SMILES): O=c1cc2n(cc1O)CCN(Cc1ccccc1)C2
InChIKey: KAPWGNWNAIAKFF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 256.31, ALogP 1.57, HBA 4, HBD 1, PSA 45.47, QED 0.89
Compound (SMILES): O=C(O)C(Cn1cnc2ccccc21)P(=O)(O)O
InChIKey: LQZXULNZTSCOBJ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.18, ALogP 0.67, HBA 4, HBD 3, PSA 112.65, QED 0.7
Compound (SMILES): Cl.Nc1cccc2c(Nc3cccc(C(=O)O)c3)cccc12
InChIKey: CANBICUKMBXQJB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.31, ALogP 3.86, HBA 3, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1cccc(F)c1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: NDYZJKHNFJVNFB-DEOSSOPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): C=C1/C=C\C[C@H](C)OC(=O)c2c(O)cc(OC)cc2-c2cccc(c2)[C@@H](O)[C@@H]1O
InChIKey: UOJCKXIBMRPYKG-ZKSXXOPZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 3.52, HBA 6, HBD 3, PSA 96.22, QED 0.64
Compound (SMILES): O[C@]1(c2ccccc2)CCCCC[C@@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2
InChIKey: PUAWDVKKRWMNOX-DQEYMECFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 388.49, ALogP 5.42, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): O=C(NC1CCc2cccnc21)c1cnn(C2CN(CCc3nc4ccccc4[nH]3)C2)c1
InChIKey: IIUVSRQJZLJGPX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.51, ALogP 2.67, HBA 6, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2C(F)(F)F)ccc1Oc1cccc(Cl)c1
InChIKey: CMFKVCGCNOSZAL-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 484.88, ALogP 4.98, HBA 4, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): CCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: VPTWIQNXYBDCCO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.55, ALogP 5.7, HBA 7, HBD 1, PSA 60.56, QED 0.45
Compound (SMILES): CCc1ccc(C(=O)Nc2nnc(C3CCCCC3)o2)cc1
InChIKey: VYWJXDBRSPQELI-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 299.37, ALogP 3.93, HBA 4, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): COc1ccc(CCNc2c(-c3nc[nH]c3C)nc3ccccn23)cc1OC
InChIKey: UPZKPCAVAYZURT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 377.45, ALogP 3.7, HBA 6, HBD 2, PSA 76.47, QED 0.51
Compound (SMILES): CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2n[nH]cc21
InChIKey: NCKLQXXBRWCYMA-FQEVSTJZSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha by mobility shift micro-fluidic assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 321.42, ALogP 4.17, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: DVVCOGBNACDDAP-ZROIWOOFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 354.35, ALogP 2.97, HBA 8, HBD 3, PSA 146.3, QED 0.28
Compound (SMILES): CCN(CC)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cc(Br)cc12
InChIKey: QHDONCHIVDALEJ-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 522.26, ALogP 6.22, HBA 4, HBD 1, PSA 41.05, QED 0.38
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccccc4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
InChIKey: GLSKJYSPWDKJCD-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 595.07, ALogP 7.07, HBA 5, HBD 0, PSA 58.44, QED 0.23
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ANJXHHSYSNILPA-YTALJILPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 2801.41
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CC5)sc4c3)cc2)CC1
InChIKey: IVIUMQUPVJDECZ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.63, ALogP 2.35, HBA 7, HBD 2, PSA 118.43, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCNC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: JXEIBTGJHIUMKM-BZWAUZEVSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 601.73, ALogP 3.5, HBA 6, HBD 4, PSA 142.16, QED 0.26
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CCC2)cc1
InChIKey: SRCALYWBRBXPTP-KCHLEUMXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 728.67, ALogP 3.33, HBA 8, HBD 4, PSA 179.38, QED 0.14
Compound (SMILES): CC(C)(C)Oc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC(C)(C)C)c1O
InChIKey: NPZZLWZYXORDAD-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 462.62, ALogP 7.53, HBA 5, HBD 2, PSA 67.37, QED 0.32
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(Cl)c(F)c12
InChIKey: SIKUUVZOTDTPOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 249.68, ALogP 3.36, HBA 2, HBD 1, PSA 33.61, QED 0.7
Compound (SMILES): O=S(=O)(O)c1cccnc1
InChIKey: DVECLMOWYVDJRM-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 159.17, ALogP 0.33, HBA 3, HBD 1, PSA 67.26, QED 0.6
Compound (SMILES): OC(Cc1ccccc1)c1cc(C2CC2)cc2[nH]ncc12
InChIKey: CDYKVVRLCWXOLL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 278.36, ALogP 3.72, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: ZNUYBPAASNOPMR-PKLMIRHRSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 591.48, ALogP 3.68, HBA 6, HBD 4, PSA 153.36, QED 0.29
Compound (SMILES): CCCCN1CCN(c2ccccc2OCCF)CC1
InChIKey: MPRKJVQRTVEJJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 280.39, ALogP 2.96, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1c(F)c(F)c(F)c(F)c1F
InChIKey: UTYFHZNTVMIPKB-GIMRFBENSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 541.6, ALogP 7.62, HBA 4, HBD 0, PSA 47.89, QED 0.13
Compound (SMILES): Clc1ccc(Cl)c(-c2nc(N3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: BXFRMNUDRWYOKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human A3 receptor expressed in HeLa-A3 cells incubated for 180 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.24, ALogP 4.32, HBA 4, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CCCCCCCCCCCCNC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: CMBYZABOYISXFV-CHQNGUEUSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of demyristoylation activity of recombinant human full length N-terminal His6-tagged SIRT6 expressed in Escherichia coli using H2N-EALPK-[Nepsilon-myristoyl-lysine]-TGGPQ-CONH2 as substrate measured after 12 mins by HPLC analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 836.09, ALogP 0.49, HBA 9, HBD 11, PSA 308.69, QED 0.04
Compound (SMILES): CCCC[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](O)CN1
InChIKey: YILLRCMJPMMNBI-DOLQZWNJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of beta-galactosidase (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 203.28, ALogP -0.38, HBA 4, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](Cc3ccccc3)C(=O)O)c3ccccc23)cc1
InChIKey: OTGJFRYHLAKPFZ-VWLOTQADSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 13760 nM (pChEMBL 4.860000133514404)
Descriptors: MW 476.55, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.32