lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2C(F)(F)F)cc1
InChIKey: SMJGJPDGEPJJLF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 296.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: JQBHQHNVJCDNEL-SLHLXQHXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 433.56, ALogP 3.36, HBA 5, HBD 3, PSA 96.27, QED 0.53
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(C#N)cc3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: OKUMLMUOHYXASE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 430.51, ALogP 2.24, HBA 7, HBD 1, PSA 96.07, QED 0.62
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(COC)cc3)cc12
InChIKey: LWCNAFKJBINERT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.52, ALogP 5, HBA 4, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: BTXUKHKKGQWFFR-CYUVEUGNSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT-2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 439.31, ALogP 4.95, HBA 4, HBD 1, PSA 62.13, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: ZQXCWHVVJNPZTQ-SGUNMTIHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 2430.85
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)nc12
InChIKey: IFGZJOCKQVPMQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.4, ALogP 3.28, HBA 4, HBD 2, PSA 75.21, QED 0.74
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3c(C#N)cnc4ccc(NC(=O)C5CSSC5)cc34)cc2C)cn1
InChIKey: YXFRZZSNPQBMER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to wild type EGFR (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 6.6, HBA 8, HBD 2, PSA 99.93, QED 0.28
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCC)=C2c1ccccc1
InChIKey: COQCBADNBTZWQG-KKGVWULHSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at LRH-1 (unknown origin) transfected in human HeLa cells measured after 24 hrs by Dual Glo luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.68, ALogP 6.09, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): C[C@]1(O)CC[C@H](n2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)CC1
InChIKey: YNRDKRQTLMFUKL-GGZYXLCDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.4, ALogP 2.44, HBA 7, HBD 2, PSA 101.1, QED 0.55
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SOOWAQPZCMMZQQ-RXMGXJPNSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 72200 nM (pChEMBL 4.139999866485596)
Descriptors: MW 757.9, ALogP 1.79, HBA 8, HBD 7, PSA 201.85, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nccs1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: AKRJOEANBCUPHB-SDHOMARFSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal His6-SUMO tagged Zika virus Puerto Rico NS2B-NS3 unlinked protease expressed in Escherichia coli BL21 Codon Plus (DE3) cells preincubated for 90 mins followed by pyr-TGKR-AMC addition and measured every 5 secs for 2 mins by fluorometric enzyme assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 719.79, ALogP 2.06, HBA 9, HBD 8, PSA 240.43, QED 0.05
Compound (SMILES): OC(Cc1ccccc1)c1cc(Br)cc2[nH]ncc12
InChIKey: WXDMVKATBBLMLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 C129Y mutant (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 317.19, ALogP 3.6, HBA 2, HBD 2, PSA 48.91, QED 0.78
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1
InChIKey: NVUJCJKAAMFJDS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.88, ALogP 5.61, HBA 1, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): CCC(=O)N[C@H](CCCC[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QJZDTDUMJIUCEP-DHVYHOMASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK136 from human NPY Y1 receptor expressed in human MCF7 cells by liquid scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1762.1
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H](O)/C=C/C(C)=C\C(C)=C/[C@H](C)[C@H](O)/C=C(C)/C=C/CC(=O)OC)cs1
InChIKey: CHCVPROLISNQDZ-PJXSTYGASA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular Ca2+ concentration pre-incubated for 30 mins before agonist addition by calcium 5 dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 757.05, ALogP 8.28, HBA 10, HBD 4, PSA 147.44, QED 0.07
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)nc2)c(F)c1N
InChIKey: QGMYAHJROPECLZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR82
Assay: Agonist activity at Kv7.5 (unknown origin) expressed in CHO cells co-expressing GFP
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 372.32, ALogP 4, HBA 5, HBD 3, PSA 89.27, QED 0.55
Compound (SMILES): CN1CCN(P(=O)(Oc2ccc(S(N)(=O)=O)cc2)c2ccccc2)CC1
InChIKey: IVUJWXBHGNCGLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.42, ALogP 1.48, HBA 5, HBD 1, PSA 92.94, QED 0.77
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cn2)cc1
InChIKey: RSCDBIIALXKRIR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 466.95, ALogP 4.89, HBA 5, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: VGLHIQCPZGCAJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 916.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 393.77, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)cc(OC)c3[nH]c2=O)ccc1C#N
InChIKey: CQVRJZBBBURMFP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 369.81, ALogP 3.68, HBA 5, HBD 2, PSA 87.14, QED 0.72
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ncc(-c3ccn4nccc4n3)cc2F)C1
InChIKey: LORIXYUTELMIGV-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.35, ALogP 1.22, HBA 7, HBD 1, PSA 99.21, QED 0.71
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: HXTQCXKPVNTRCI-DNQDTOHISA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 960.11, ALogP -1.71, HBA 12, HBD 13, PSA 355.05, QED 0.02
Compound (SMILES): CO[C@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LSYTUPPARVNPRZ-JLDUMIBSSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PA14 LecB by competitive binding assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 297.31, ALogP -1.13, HBA 6, HBD 4, PSA 108.25, QED 0.56
Compound (SMILES): CC(NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)c1ccccc1
InChIKey: JQHLCUIHVLWGLE-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse CHIT1 catalytic domain overexpressed in Pichia pastoris using 4MU-(GlcNAc)2 as substrate after 30 mins by fluorescence based microplate reader analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.51, ALogP 3.67, HBA 6, HBD 2, PSA 92.25, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3c(N[C@H](CO)CC4CC4)c(C(N)=O)cnn3c2)cn1
InChIKey: ACLSCELQVISBCN-HNNXBMFYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Hs-tagged TYK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.44, ALogP 2.08, HBA 7, HBD 3, PSA 114.77, QED 0.55
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: UOPCRSIUYMGQCP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 500.49, ALogP 3.66, HBA 8, HBD 2, PSA 116.07, QED 0.41
Compound (SMILES): NC(=O)Cc1ccc(S(=O)(=O)c2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: ADVRVWAAZIHFNK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.93, ALogP 3.75, HBA 4, HBD 1, PSA 90.12, QED 0.67
Compound (SMILES): N#Cc1cnc(N)nc1N1CCC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: NQCGNJZLLGMACO-INIZCTEOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 432.88, ALogP 2.72, HBA 9, HBD 1, PSA 118.13, QED 0.53
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC(F)F)c2)o1
InChIKey: PTVATNYGCFERGB-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.5, ALogP 3.44, HBA 6, HBD 3, PSA 121.11, QED 0.12
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(CN6CCOCC6)c5)CC4)cn3)nccc12
InChIKey: JKWOFYNSPFBQLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 499.62, ALogP 2.76, HBA 8, HBD 1, PSA 92.17, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(C(F)(F)F)cc4)n2)C3)n(C)c1=O
InChIKey: ZQRIIWBOYPCWHS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 476.48, ALogP 2.59, HBA 9, HBD 0, PSA 77.95, QED 0.45
Compound (SMILES): CCN[C@@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)C1
InChIKey: LLJJSQMNMVICTR-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.59, ALogP 3.35, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CN1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc32)CC1
InChIKey: JKIVVKXQGRWKDP-NSCUHMNNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by caliper motility shift assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 496.97, ALogP 3.69, HBA 7, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
InChIKey: ISLRWTXXFRBTMH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli BL21 codonplus cells using [3H]cAMP as substrate preincubated for 15 mins followed by substrate addition by liquid scintillation counting method
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 602.23, ALogP 7.68, HBA 7, HBD 3, PSA 96.76, QED 0.14
Compound (SMILES): Cl.c1ccc(OCc2cc(N3CCNCC3)no2)cc1
InChIKey: JKLNEXIPYCGGHV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN35428 from human DAT expressed in HEK293 cells measured after 30 mins
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.31, ALogP 1.66, HBA 5, HBD 1, PSA 50.53, QED 0.9
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)cc1
InChIKey: KXLJQXHHKHCPLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.51, ALogP 4.23, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: VTDLARPPPLYXCN-IEBWSBKVSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.54, ALogP 2.97, HBA 7, HBD 5, PSA 186.48, QED 0.08
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccnc(NC)c4)c23)CC1
InChIKey: JHSHKERQDYXVKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His6-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf21 cells using STK as substrate by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 554.66, ALogP 4.2, HBA 9, HBD 3, PSA 120.53, QED 0.28
Compound (SMILES): CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O
InChIKey: AWFOIGBVORNGMF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 627.7, ALogP 5.26, HBA 7, HBD 2, PSA 134.5, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: PUTXFJYSTPWNPG-XCVPDAMTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 588.75, ALogP 5.35, HBA 5, HBD 3, PSA 98.9, QED 0.27
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FAYPUGOAHHAWLQ-UEJPKYANSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1738.03
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Abl(ABL1IHY1) Takeda global kinase panel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): c1ccc2c(N3CCCCC3)c3c(nc2c1)CCCC3
InChIKey: PHKKNMUDCVZREA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.39, ALogP 4.1, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1Cl
InChIKey: KIZLWMUMCUVNOW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2ccccc2)nn1)C(=O)NO
InChIKey: PHDOMKDPXJNFMQ-FQEVSTJZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN on human PLC/PRF/5 cell surface using L-Leu-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.53, ALogP 2.34, HBA 8, HBD 4, PSA 147.47, QED 0.2
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc2-3)[nH]1)C(C)C
InChIKey: QXVRMMRUZPFBBJ-IZBQCXFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.471 nM (pChEMBL 8.829999923706055)
Descriptors: MW 740.91, ALogP 7.12, HBA 7, HBD 3, PSA 139.55, QED 0.14
Compound (SMILES): O=c1cc(N[C@H]2C[C@H](N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChIKey: BEOVKUPOSOHJTC-MXVIHJGJSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 426.52, ALogP 4.11, HBA 6, HBD 1, PSA 61.61, QED 0.5
Compound (SMILES): CCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: KOFBMNJKMVTHSV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human recombinant dopamine D2 long receptor expressed in CHO-K1 cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.51, ALogP 2.53, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(CC5CCO5)CC4)cc3)sc2n1
InChIKey: GZSYUPHSUUBSMQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.62, ALogP 3.07, HBA 7, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
InChIKey: YDFGZXSSYDSJRM-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 343.78, ALogP 3.03, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C#N)c2)o1
InChIKey: KWDFYXHPIWMTET-GOSISDBHSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.47, ALogP 2.67, HBA 6, HBD 3, PSA 135.67, QED 0.16
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: GHDKEQSWCYKKRC-UODIDJSMSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 688.78, ALogP 3.89, HBA 10, HBD 5, PSA 213.81, QED 0.03
Compound (SMILES): Fc1cccc2c1C(C1CCOCC1)n1cncc1-2
InChIKey: BOWARUSNPLVLDN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 5344 nM (pChEMBL 5.269999980926514)
Descriptors: MW 258.3, ALogP 3.02, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): Nc1nc2c(O)cc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: SDKMHTLJRDIZIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 368.25, ALogP 3.82, HBA 5, HBD 3, PSA 88.24, QED 0.66
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](CO)C(C)C)NC1=O
InChIKey: HGQBSADXQRPMQI-YHGOACRTSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1275.52
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc2ccccc2c1O
InChIKey: SKTFCCWJZDARNG-KPKJPENVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in supersomes using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.31, ALogP 4.58, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1c1ccc(Cl)cc1
InChIKey: ZHNNFUVCZSSQLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.79, ALogP 4.77, HBA 3, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3cc(F)ccc3c2)c1
InChIKey: DODLNRDPFCSUFB-PZCBAQPOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in HEK293 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 605.69, ALogP 7.19, HBA 5, HBD 3, PSA 71.62, QED 0.17
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: VVKHBDMMUSDFDW-CSGPBTBZSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 827.86, ALogP 2.47, HBA 9, HBD 4, PSA 195.79, QED 0.3
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3cnn(C)c3)cc12
InChIKey: VMVYVVDVGAEFPN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.45, ALogP 3.58, HBA 5, HBD 2, PSA 85.83, QED 0.68
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(Cl)c(C)cc2o1
InChIKey: LZNXRNMXECYGRU-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at chemR23 expressed in human CAL1 cells assessed as increase in intracellular calcium ion concentration
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.98, ALogP 6.44, HBA 6, HBD 1, PSA 83.73, QED 0.28
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@@H](O)CN4CCCCC4)c(C)c3)oc2c1
InChIKey: CSTRBRUZBLYKBT-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant BRD4 BD1 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 467.56, ALogP 4.32, HBA 7, HBD 1, PSA 81.37, QED 0.53
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncc(F)cc1F)c1csc(CCNCCc2nc3cc(F)ccc3[nH]2)n1
InChIKey: HEEYDQMLLNLUEP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.49, ALogP 3.14, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): COc1ccccc1CN1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: UVYKOOHROQURMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.43, ALogP 1.24, HBA 8, HBD 0, PSA 74.29, QED 0.69
Compound (SMILES): CCC(C#N)C1(F)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: NXTMQDWSRSYWQX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 411.44, ALogP 2.01, HBA 7, HBD 1, PSA 112.08, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(Nc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
InChIKey: GZWREPINEZUJGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.33, ALogP 2.49, HBA 5, HBD 3, PSA 87.12, QED 0.65
Compound (SMILES): NS(=O)(=O)NCC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)F)c1
InChIKey: UUFNDICJWPLMFY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.45, ALogP 0.4, HBA 9, HBD 5, PSA 184.83, QED 0.08
Compound (SMILES): Nc1nn2cc(N3CCC[C@@H]3c3cc(F)ccc3F)cnc2c1C(=O)Nc1ccc(F)cc1
InChIKey: GBPKEOKZBWXGQD-LJQANCHMSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N- terminal GST-tagged human TRKC catalytic domain (456 to 825 end residues) expressed in baculovirus expression system using TK peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.44, ALogP 4.32, HBA 6, HBD 2, PSA 88.55, QED 0.48
Compound (SMILES): CCC(C#N)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: LWKYQRRASVTRKX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 1, PSA 107.67, QED 0.85
Compound (SMILES): CCCCCCn1c(=O)sc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: TZZGAIHRTSSAMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 1 hr by beta-counting analysis
Measurement: EC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 397.58, ALogP 6.04, HBA 4, HBD 0, PSA 39.07, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(C)C[C@@H](C)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: DDTMRNJEWBRQLK-DKUDOZJNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 631.76, ALogP 5.67, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2csc(CN)n2)c1
InChIKey: YRNHZYVCKQWWIV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 3 hrs followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cn1
InChIKey: PLCCMQZNQDPYTG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.48, ALogP 3.1, HBA 6, HBD 1, PSA 90.29, QED 0.66
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIKey: QQORLBOQQSPJOA-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: Wild-Type IDH1: Enzymes catalyze the conversion of isocitrate to αKG. Wild-type IDH1 (National Center for Biotechnology Information, Accession: NP_001269316.1) and IDH2 (National Center for Biotechnology Information, Accession: EAX02082.1) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer at pH 7.5, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For the IDH1 wild-type assay isocitrate, NADP+ and MnCl2 are included at the concentrations of 85 μM, 50 μM and 20 μM respectively. For the IDH2 wild-type assay isocitrate, NADP+ and MnCl2 are included at the concentrations of 30 μM, 50 μM and 10 μM respectively. Inhibitors dissolved in a DMSO stock solution are diluted in the reaction mixture at a final DMSO concentration of 4%. The enzyme assay is terminated (quenched) by adding ACN (50:50) containing d (d6-αKG) as an internal standard for mass spectrometry analysis. Ten microliters of reaction mixture is combined with 100 μL of water, 50 μL of 1 M O-benzylhydroxylamine in pyridine buffer (8.6% pyridine, pH 5), and 50 μL of 1 M EDC in pyridine buffer. Following derivatization at room temperature for one hour, samples are extracted with EtOAc (600 μL). Four hundred L of the upper layer is removed, dried under heated nitrogen, and reconstituted with MeOH/water (1:1) (100 μL). Ten μL of derivatized sample is injected onto an LC-MS system consisting of a Shimadzu Prominence 20A HPLC system and a Thermo Quantum Ultra triple quadrupole mass spectrometer.
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 464.57, ALogP 3.22, HBA 7, HBD 1, PSA 90.9, QED 0.63
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CCC(O)CC4)c4ccccc43)CC2)CC1
InChIKey: PCXCVPKTSPZHJW-QUPDYRNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 6028 nM (pChEMBL 5.21999979019165)
Descriptors: MW 437.67, ALogP 5.45, HBA 4, HBD 1, PSA 31.64, QED 0.67
Compound (SMILES): Cn1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: VDLUZYPLFUYPMG-MASZFTOSSA-M
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.42, ALogP 3.58, HBA 4, HBD 3, PSA 82.69, QED 0.58
Compound (SMILES): CC(C)C(=O)N(C)c1ccnc(C(=O)N[C@@H]2CCN(C#N)C2)c1
InChIKey: VRHSERRLMSCTNY-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity 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 0.001 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 Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. 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). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 315.38, ALogP 0.99, HBA 5, HBD 1, PSA 89.33, QED 0.84
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4F)C3=O)ccc2N1
InChIKey: MGGILDNIPCGICN-NRFANRHFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal MetAP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.84, ALogP 2.29, HBA 4, HBD 3, PSA 98.74, QED 0.49