lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RHOZTXQSKDZGNI-OXKFZQLCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3780.3
Compound (SMILES): Cc1cccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c12
InChIKey: YTNZMXHFJRDDHI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.52, ALogP 3.09, HBA 8, HBD 1, PSA 99.63, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LSXVTBBSQYNTIC-BDPDHCDESA-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 = 650.9 nM (pChEMBL 6.190000057220459)
Descriptors: MW 2520.05
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIKey: SNBGSXWIUUIPDD-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 415.5, ALogP 2.73, HBA 6, HBD 1, PSA 72.8, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)Nc1ccc(OC)cc1OC)CO2
InChIKey: ZJUPYFUVZTYEIC-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 341.36, ALogP 3.13, HBA 5, HBD 1, PSA 66.02, QED 0.91
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)CC2)c1
InChIKey: OBSQOGHKCGMNEP-WLUNNBRASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 458.55, ALogP 6.49, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cnccc3c2)CC1
InChIKey: CSPSBPUTRCWPNY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): CC(=O)c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: QHPAPVVRCDCUBQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 381.52, ALogP 4.71, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): O=c1oc2ccc(-c3ccc(F)cc3)cc2cc1O
InChIKey: UQZZTEILRCQSFX-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus CEN
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIKey: WDWGHBQCXQLANW-BKTGTZMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.87, ALogP 4.57, HBA 5, HBD 2, PSA 80.37, QED 0.66
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)c5coc([N+](=O)[O-])c5)C4)c3c2)cc1C#N
InChIKey: FYUBLRKIOOXTNB-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 499.49, ALogP 3.79, HBA 10, HBD 1, PSA 160.31, QED 0.31
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1cc2c(cc1C)N(C)C(=O)[C@@H](C)N2C1CCCC1
InChIKey: ZWZVXYCKBFBOTM-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.65, ALogP 4.46, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2cc(N3CCCC3)c(=O)[nH]c2c1
InChIKey: ZMMHHFJGRSMVNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.57, ALogP 3.62, HBA 6, HBD 2, PSA 108.3, QED 0.61
Compound (SMILES): c1cc(-c2nc(NC3CC3)c3ccncc3n2)ccn1
InChIKey: GKVHLEFLVJTNPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 263.3, ALogP 2.66, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): CCCCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: QCUWPALZWXFPIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.5, ALogP 4.85, HBA 2, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): Cc1cc(C(=O)NC2COc3ccccc3C2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: KIUXWLXZIQAWBR-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.58, ALogP 4.03, HBA 6, HBD 1, PSA 59.39, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)CC1
InChIKey: AJSSACKEQPAZLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 364.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 424.51, ALogP 1.46, HBA 9, HBD 2, PSA 127.98, QED 0.59
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OC)C(=O)Cc2ccsc2)cc1
InChIKey: UWDQRKXFRRGSOI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 517.07, ALogP 4.14, HBA 5, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(Br)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: BKUDUBFMZOWWHA-BJLQDIEVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 569.48, ALogP 1.48, HBA 5, HBD 5, PSA 157.48, QED 0.15
Compound (SMILES): CS(=O)(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: ZBRAESMLSDTBGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 441.99, ALogP 1.1, HBA 7, HBD 3, PSA 120.24, QED 0.53
Compound (SMILES): COc1cc(NC(C)=O)c(O)c2nccc(-c3ccccc3NC(=O)c3ccccc3)c12
InChIKey: MDEKTLHANMKMTR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): O=S(=O)(NCCNCCCc1ccc(-c2cnc3[nH]ccc3c2)cc1)c1ccc(Cl)cc1
InChIKey: KFJHQVLKIIPHNG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 469.01, ALogP 4.38, HBA 4, HBD 3, PSA 86.88, QED 0.3
Compound (SMILES): O=C(c1n[nH]c2cc(F)ccc12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: AYYPNYNIRYZYMN-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 391.37, ALogP 4.74, HBA 2, HBD 1, PSA 48.99, QED 0.64
Compound (SMILES): O=C(NCc1ccccn1)c1csc(C2CCN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: RCKLCNCWIICFHJ-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 = 15610 nM (pChEMBL 4.809999942779541)
Descriptors: MW 432.55, ALogP 3.38, HBA 6, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): COc1ccc(/N=C/c2ccc(O)cc2O)cc1
InChIKey: CTXDEVRXZDQMHD-OQLLNIDSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus tyrosinase using L-tyrosine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 51490 nM (pChEMBL 4.289999961853027)
Descriptors: MW 243.26, ALogP 2.86, HBA 4, HBD 2, PSA 62.05, QED 0.81
Compound (SMILES): Cc1nc(C)c(-c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)s1
InChIKey: NDZZEROMSRMWNH-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473, ALogP 4.43, HBA 9, HBD 2, PSA 97.86, QED 0.43
Compound (SMILES): O=C(c1nnc2ccc(Cl)cn12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: MNIQPIGWZVVJCM-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.81, ALogP 4.42, HBA 4, HBD 0, PSA 50.5, QED 0.63
Compound (SMILES): CN(C)C(=O)Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: HUMQUCBRIPNBDW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.55, ALogP 3.39, HBA 7, HBD 1, PSA 107.67, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)c(C)c1
InChIKey: UEUBLENNVZVDBH-SFTDATJTSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Inhibition of N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) pre-incubated for 10 mins before Suc-LY-AMC addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.32
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@]34C)nccc2cc1C(N)=O
InChIKey: SKBLRVFKJJMRBG-WRSAYESZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-Elmer) platform, with the human IRAK4 FL (Full Length) construct to characterize IRAK4 inhibitor and control compounds at 0.6 mM ATP (KM). The final amount of enzyme in the assay is 0.1 nM IRAK4 FL, final concentration of substrate is 50 nM, and final concentration of DMSO is 2.5%.The test compound was solubilized in DMSO to a stock concentration of 30 mM. The dose response plates were prepared with a 4 mM primary compound concentration, and then diluted in DMSO in a four-fold series for a total of 11 data points. Compounds were prepared as a 40-fold multiple of the final in-assay concentration.To begin the assay, 19 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 0.21 nM Full-length phosphorylated recombinant human IRAK4 (GenBank ID AF445802) were aliquoted into Ultra-Clear Polypropylene, 384-well, U-Bottom Plates (Corning Life Sciences). 1 μL of test compound from the dose-response plate was added to the reaction mixture and incubated for 20 minutes at room temperature. Then 20 μL of 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, and 100 nM ERM-biotinylated peptide (AGAGRDKYKTLRQIR) was added to start the reaction. The reaction was incubated for 60 minutes at room temperature and stopped by the addition of 20 μL 0.3M EDTA.50 μL of the reaction mixture was transferred to a streptavidin coated detection plate (DELFIA streptavidin coated plates, 384-well, white plates, Perkin-Elmer Life Sciences) and incubated for 30 minutes at room temperature. The plates were washed 4× with 75 μL per well of PBS containing 0.05% Tween-20. Plates were then incubated with 50 μL per well of antibody cocktail of Anti-pERM antibody at 0.125 μg/mL (Cell Signaling Technology), plus Anti-Rabbit IgG EuN1 at 0.25 ug/ml (Perkin-Elmer Life Sciences) in a solution of 10 mM MOPS pH=7.5, 150 mM NaCl, 0.05% Tween-20, 0.02% NaN3, 1% BSA, 0.1% Gelatin for 45 minutes. The plates were washed 4× with 50 μL per well of PBS containing 0.05% Tween-20. Then 50 μL per well of DELFIA Enhancement Solution (Perkin-Elmer Life Sciences) were added to the plate and then read on an EnVision Model 2103 using a 340 nm excitation wavelength and a 665 nm emission wavelength for detection.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 341.37, ALogP 1.25, HBA 5, HBD 2, PSA 103.54, QED 0.85
Compound (SMILES): O=c1[nH]cc(S(=O)(=O)Nc2ccccc2-c2cn(-c3cccc(Cl)c3)nn2)c(=O)[nH]1
InChIKey: NLRSFYXMLOHZTH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.86, ALogP 1.77, HBA 7, HBD 3, PSA 142.6, QED 0.43
Compound (SMILES): Cn1cc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)cn1
InChIKey: MUFGPGISRVJPDN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.31, ALogP 2.25, HBA 4, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: DNDCXYZRSRFLRY-YBUXEROVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human Granta-519 assessed as reduction in sDMA production after 3 days by Western blotting analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 376.36, ALogP 1.31, HBA 7, HBD 4, PSA 117.42, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ITORZAYQVHZXCT-JCZHSREOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1715.99
Compound (SMILES): CC(C)c1c(/C=C/c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: QYRVSHNMBNCPNU-CMDGGOBGSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 304.35, ALogP 3.19, HBA 4, HBD 1, PSA 73.95, QED 0.81
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1-c1ccn(CC(=O)N(C)C)c(=O)c1
InChIKey: CSYPYEGIZRURHN-GOSISDBHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.59, ALogP 4.35, HBA 7, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): COc1ccc(CS[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(Cl)c(Cl)c3)NC(=O)c3ccccn3)C2)cc1
InChIKey: XZRUVHSKVYMEOU-GKIXMTHWSA-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 = 1.135 nM (pChEMBL 8.949999809265137)
Descriptors: MW 846.7, ALogP 5.66, HBA 8, HBD 3, PSA 146.8, QED 0.12
Compound (SMILES): CC(C)Nc1nccc2[nH]nc(-c3nnc(C4CC4)n3C)c12
InChIKey: BCPSZPBJCZDRFE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.37, ALogP 2.45, HBA 6, HBD 2, PSA 84.31, QED 0.77
Compound (SMILES): CCCCN(Cc1ccncc1)C(=O)c1cc(-c2ccccc2O)n[nH]1
InChIKey: AGRXCVAQHVIZKP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) using PDH E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.42, ALogP 3.62, HBA 4, HBD 2, PSA 82.11, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1)C1CC1
InChIKey: TXOAIEIEDUCXGF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET L1195V mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.54, ALogP 5.04, HBA 8, HBD 1, PSA 85.07, QED 0.39
Compound (SMILES): CC1(CC#Cc2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2[C@H]2CCCNC2)COC1
InChIKey: PVFFECNHTDFMJH-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 421.33, ALogP 3.14, HBA 5, HBD 2, PSA 82.17, QED 0.75
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1
InChIKey: CBXSOJBHACKWTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.97, ALogP 4.11, HBA 8, HBD 1, PSA 95.18, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(Cl)c(CN)s2)c1.Cl
InChIKey: BFNJZDBKOSRUJD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.98, ALogP 3.76, HBA 6, HBD 1, PSA 94.3, QED 0.65
Compound (SMILES): COc1c(C)cc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1C
InChIKey: FVXMIEXJXLWTRO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 361.41, ALogP 2.75, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1COc1ccccc1C(=O)Nc1cccnc1
InChIKey: NUAYNZIKDGIMKW-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 352.82, ALogP 4.87, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OCc2ccc(F)cc2)c1-3.Cl
InChIKey: FOCYHLWSNRBPJH-GJFSDDNBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 5.95, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(Oc3nccc4occc34)cc2C)c(C)n1
InChIKey: BUMAFJXLGSZPPK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 346.39, ALogP 5.31, HBA 5, HBD 0, PSA 57.38, QED 0.5
Compound (SMILES): N[C@@]1(C(=O)O)CN(Cc2ccccn2)C[C@@H]1CCCB(O)O
InChIKey: NGRUOZFVXJXVRZ-FZMZJTMJSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition Assay of Arginase: Inhibition of arginase I (ARG I) and arginase II (ARG II) by Formula I or Formula II compounds is followed spectrophotometrically at 530 nm. The compound to be tested was dissolved in DMSO at an initial concentration 50-fold greater than its final concentration in the cuvette. 10 μl of the stock solution was diluted in 90 μl of the assay buffer that comprises 0.1M sodium phosphate buffer containing 130 mM NaCl, pH 7.4, to which is added ovalbumin (OVA) at a concentration of 1 mg/ml. Solutions of arginase I and II were prepared in 100 mM sodium phosphate buffer, pH 7.4 containing 1 mg/ml of OVA to give an arginase stock solution at a final concentration of 100 ng/ml. To each well of a 96-well microtiter plate was added 40 μl of enzyme, 10 μl of an inventive compound and 10 μl of enzyme substrate (L-arginine+manganese sulfate). For wells that were used as positive controls, only the enzyme and its substrate were added, while wells used as negative controls contained only manganese sulfate. After incubating the microtiter plate at 37° C. for 60 minutes, 150 μl of a urea reagent obtained by combining equal proportions (1:1) of reagents A and B is added to each well of the microtiter plate to stop the reaction. The urea reagent is made just before use by combining Reagent A (10 mM o-phthaldialdehyde, and 0.4% polyoxyethylene (23) lauryl ether (w/v) in 1.8 M sulfuric acid) with Reagent B (1.3 mM primaquine diphosphate, 0.4% polyoxyethylene (23) lauryl ether (w/v), 130 mM boric acid in 3.6 mM sulfuric acid). After quenching the reaction mixture, the microtiter plate is allowed to stand for an additional 10 minutes at room temperature to allow the color to develop. The inhibition of arginase was computed by measuring the optical density (OD) of the reaction mixture at 530 nm and normalizing the OD value to percent inhibition observed in the control. The normalized OD is then used to generate a dose-response curve by plotting the normalized OD values against log [concentration] and using regression analysis to compute the IC50 values.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.16
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2C/C=C/COc2c(Br)cccc21
InChIKey: KOQWJESDFRBKBX-OWOJBTEDSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant V5-tagged ASK1 (unknown origin) expressed in HEK293 cells assessed as reduction in ASK1 autophosphorylation at T838 residue after 1 hr by MSD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.25, ALogP 3.3, HBA 6, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): COC(=O)c1cccc(OCCCC(=O)Nc2ncc(C)s2)c1
InChIKey: WURFGIGORZLKKD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 334.4, ALogP 3.04, HBA 6, HBD 1, PSA 77.52, QED 0.62
Compound (SMILES): FCCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIKey: CFUIJXFYQSPAMV-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.51, ALogP 4.45, HBA 5, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: GYYODPPCQIPBQX-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 434.36, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.65
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)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)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)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)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
InChIKey: UGOAJCSTLDJLKM-JLRMMOLLSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2461.9
Compound (SMILES): N#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccc2c(c1)OCC2
InChIKey: HBBJEUAWGMRJMF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of recombinant human PD1 (25 to 167 residues)/human PDL1 (19 to 238 residues) interaction after 40 mins by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 402.48, ALogP 3.51, HBA 6, HBD 2, PSA 87.04, QED 0.7
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(-c4ccccc4)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: OZLQSYFSYLVMDR-ZGIBFIJWSA-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 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 530.67, ALogP 3.35, HBA 7, HBD 3, PSA 124.16, QED 0.35
Compound (SMILES): Cc1c(S(=O)(=O)NCc2cccc(Cl)c2)[nH]c2ccccc12
InChIKey: MUAGOPDRSMYUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.83, ALogP 3.61, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl
InChIKey: WQCOFVRFCMISMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 598.41, ALogP 8.58, HBA 5, HBD 2, PSA 81.07, QED 0.21
Compound (SMILES): O=C(N[C@H](CC1CCCCC1)C(=O)N1C[C@H](N2CCCCC2)C[C@H]1C(=O)N[C@@H](CCCCn1cc(-c2ccccc2)nn1)B(O)O)c1ccc2ccccc2c1
InChIKey: OJWCWUMTSIWBKQ-QQGWDPLKSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 761.78
Compound (SMILES): CC(C)CC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIKey: YLJFIFVXBMUVGI-HVTWWXFQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.64, ALogP 1.19, HBA 6, HBD 6, PSA 165.06, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)ccc1O
InChIKey: GRSPTEBOWFGVCL-VMPITWQZSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR 113808 from recombinant human brain 5HT4 receptor measured after 60 mins by radio ligand binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 516.04, ALogP 4.15, HBA 7, HBD 3, PSA 114.12, QED 0.23
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccc(C#N)cc2)s1
InChIKey: IHXTUYBRTTUUJW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 301.37, ALogP 3.12, HBA 5, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): CC(C)[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: ZYDSPQWHGJPTID-CCCORHSVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 755.05, ALogP 8.08, HBA 6, HBD 4, PSA 159.1, QED 0.08
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC2=NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIKey: QXXNOQFTGLIZJJ-GXDHUFHOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.43, ALogP 2.35, HBA 6, HBD 2, PSA 110.85, QED 0.79
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OC3CCCCCC3)c3ccccc23)ccc1F
InChIKey: FYSACKKXGDQYTL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.52, ALogP 5.58, HBA 4, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2cc(F)cc(F)c2)CC1
InChIKey: QUPZOMBCZNJPOR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.36, ALogP 1.69, HBA 5, HBD 2, PSA 98.65, QED 0.64
Compound (SMILES): O=C(O)CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc21
InChIKey: DPMIBSHERYLSNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 545.46, ALogP 5.88, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCn3ccnc3)cc2CN2CCc3ccccc3C21
InChIKey: XMSZHCDGDDKYTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 459.59, ALogP 4.74, HBA 6, HBD 1, PSA 62.63, QED 0.49
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
InChIKey: QCVAULIYZATFDX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of probe binding to HER2 (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 609.15, ALogP 8.1, HBA 8, HBD 2, PSA 96.27, QED 0.17
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(C(F)(F)F)c3)cnc21
InChIKey: INDVLZUQVKCFAQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 554.45, ALogP 4.29, HBA 8, HBD 1, PSA 99.24, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1cc(C)c(O)c(C)c1)n2CC1CCN(C(=O)c2ccccc2)CC1
InChIKey: VHRQCJZESVAPQP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.61, ALogP 4.94, HBA 5, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): COc1ncc(-c2cc(CCCN3C[C@@H](C)O[C@@H](C)C3)c3c(c2)COC3)cc1NS(C)(=O)=O
InChIKey: STEAIIFDOKDEOW-CALCHBBNSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.61, ALogP 3.2, HBA 7, HBD 1, PSA 89.99, QED 0.63
Compound (SMILES): CN(C)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: PWCTXLAYYMUQLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 339.39, ALogP 2.93, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccc(C3CC3)s2)=C1c1nnn[nH]1
InChIKey: OCIJLERLWKVYMC-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 575.51, ALogP 5.89, HBA 6, HBD 2, PSA 92.79, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: KONFFLYBRQYPSU-FSWZFOORSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2611.04
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(Oc4ncccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: CROOVBCKVGJVKY-UAPYVXQJSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 485.6, ALogP 4.95, HBA 10, HBD 3, PSA 128.69, QED 0.33
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZDNGJXBUEQNFBQ-HXBUSHRASA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): Nc1ccc(-c2cn(-c3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)nn2)cn1
InChIKey: NGSHIRNMRKRWQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.87, ALogP 3.64, HBA 7, HBD 2, PSA 115.79, QED 0.47
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)O)cc2n1C/C(F)=C/CN.Cl
InChIKey: CLFHTNNWWDERET-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.52, ALogP 3.38, HBA 5, HBD 2, PSA 105.63, QED 0.58
Compound (SMILES): O=S(=O)(Nc1cncc(Cl)c1O)c1cc(Cl)cc(Cl)c1
InChIKey: KUXNJQZRSHVQOS-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.61, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): CC(C)Nc1ncc(C(=O)N(C)C)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: DEHQYDLXFOLMPC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.48, ALogP 3.32, HBA 6, HBD 1, PSA 70.59, QED 0.77
Compound (SMILES): N#C/C(C(=O)NCc1ccncn1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VIIHLUSMRODHPW-RAXLEYEMSA-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 356.3, ALogP 0.31, HBA 9, HBD 4, PSA 188.29, QED 0.19
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(CO)sc21
InChIKey: BALZROLHAHDDFR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.46, ALogP 1.91, HBA 7, HBD 1, PSA 73.46, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cc[nH]c13)c1cc(Br)ccc1O2
InChIKey: DXSQRTKUOQZVDF-FQEVSTJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 512.4, ALogP 5.18, HBA 4, HBD 2, PSA 83.66, QED 0.51
Compound (SMILES): COc1ccc2nc([C@H](C)Nc3ncnc4[nH]cnc34)n(-c3cc(F)cc(F)c3)c2n1
InChIKey: GXZWLOQZFYOLOV-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.4, ALogP 3.55, HBA 8, HBD 2, PSA 106.43, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1
InChIKey: ZYSHBBKDKYNZGL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.58, ALogP 3.05, HBA 7, HBD 3, PSA 103.01, QED 0.4