lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(F)c(N)nc2=O)cc1
InChIKey: MRUDRVNRZAGSAD-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 36.03 nM (pChEMBL 7.440000057220459)
Descriptors: MW 575.66, ALogP 1.41, HBA 9, HBD 3, PSA 156.85, QED 0.28
Compound (SMILES): CC(C)Sc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
InChIKey: WUXGYBADOQHIAC-RJQVWWFHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 575.83, ALogP 5.6, HBA 9, HBD 4, PSA 118.78, QED 0.25
Compound (SMILES): O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: IYQUBHGLIAOIAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.41, ALogP 4.91, HBA 6, HBD 2, PSA 92.18, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3CO)[C@H](O)[C@@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)(C(=O)O)C[C@@H]1O
InChIKey: IDVYIGLJVHKPEN-ZEWJJOHHSA-N
Target: Sialic acid-binding Ig-like lectin 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y286
Assay: Binding affinity to recombinant human Fc-fused siglec-7 after 1 hr by fluorescence based glycan microarray analysis
Measurement: Kd = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1049.98
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CCCCC1CCSS1
InChIKey: JHALKKQEOZXQLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 651.23, ALogP 9.27, HBA 8, HBD 2, PSA 96.27, QED 0.11
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(SC)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: SWXIVACFIFNMSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 597.71, ALogP 6.75, HBA 7, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@H]1CCCN1C(=O)c1ccccc1
InChIKey: QEAKVHGEUYKCTO-CYBMUJFWSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 383.43, ALogP 2.95, HBA 6, HBD 3, PSA 102.76, QED 0.6
Compound (SMILES): CCn1cccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1=O
InChIKey: GWBZTYSDSZBEJE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellular 2-HG levels was determined in cell lines expressing five different mutated IDH-1 proteins found in human cancers (R132H, R132C, R132G, R132L, R132S). The human fibrosarcoma cell line HT-1080 harbors a naturally occurring heterozygous IDH-1 R132C mutation. The human colorectal carcinoma cell line HCT 116 is wild type for IDH-1, but heterozygous mutations coding for IDH-1 R132H or R132C were introduced by knock-in into the endogenous IDH-1 gene locus. Finally, the human astrocytoma cell line U-87 MG is also wild type for IDH-1, but expression of five different mutated IDH-1 proteins was achieved by stable transfection.The parental HCT 116 line (colon) line does not produce high levels of 2-HG, but the variants used herein (X-MAN HCT-116 lines obtained from Horizon Discovery Ltd.) are engineered to knock-in a heterozygous mutation of either IDH-1 R132H or IDH-1 R132C. This recapitulates the cellular context in mIDH-1 cancer cells where there are both wild type and mutant IDH-1 subunits that together form a heterodimer that is responsible for the production of elevated levels of 2-HG. These modified lines can be used as models of IDH-1 mutant disease.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 329.79, ALogP 2.98, HBA 4, HBD 2, PSA 66.89, QED 0.77
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(C(=O)OCCO)ccc21
InChIKey: QBOAFOKHDLORKG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.48, ALogP 3.49, HBA 6, HBD 2, PSA 84.58, QED 0.45
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3nc4n(c(=O)c3C2)CCCC4)cc1
InChIKey: JLUHGDBGYVYCNZ-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 353.38, ALogP 1.48, HBA 5, HBD 1, PSA 92.5, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C([S+]([O-])O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: IKQOHZZPYOCIDZ-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 346.45, ALogP 0.43, HBA 5, HBD 5, PSA 143.52, QED 0.26
Compound (SMILES): Cc1[nH]ncc1CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: HNZXVQLVWPFDKZ-AAEUAGOBSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.16
Compound (SMILES): Cc1cc(-c2ccccc2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: PDFVUCVNCYAJLJ-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 268.31, ALogP 3.47, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BYEIOOLUVDZFJP-VFZHCUGZSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 2871.51
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1OC
InChIKey: PCZWTWBBTBZKBM-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 363.38, ALogP 2.15, HBA 8, HBD 1, PSA 96.67, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIKey: LXSJRDBTFNYOJY-HEHNFIMWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 401.49, ALogP 2.5, HBA 5, HBD 2, PSA 99.07, QED 0.73
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)cc3c2CNCC3)[C@@H](O)[C@H]1O
InChIKey: MKDAOQCQTOXOMQ-BTHPGYMESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.46, ALogP 2.44, HBA 7, HBD 3, PSA 92.43, QED 0.59
Compound (SMILES): CSC(=S)NCc1c[nH]c2ccc(Br)cc12
InChIKey: CSBVYUFFKAVSAH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His6-tagged IDO1 expressed in Escherichia coli BL21DE3pLysS cells assessed as reduction in N-formyl-kynurenine level using L-tryptophan as substrate incubated for 60 mins
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 315.26, ALogP 3.67, HBA 2, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIKey: XCFBYGHTZLADMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 456.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 509.5, ALogP 2.09, HBA 7, HBD 3, PSA 173.17, QED 0.41
Compound (SMILES): Br.COc1cc(OC)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1Cl
InChIKey: UZJJTKCBSAMRCJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 357.84, ALogP 4.27, HBA 5, HBD 0, PSA 39, QED 0.7
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2COC2)c2cc[nH]c2n1
InChIKey: MEEIAFBDYZDDJX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tagged TTk expressed in baculovirus expression system measured after 1 hr by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 383.41, ALogP 2.19, HBA 7, HBD 2, PSA 101.6, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCCCC3)n2)cc1
InChIKey: BHDYGFBXVITGOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.62, ALogP 1.54, HBA 10, HBD 5, PSA 215.39, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c(C(=O)O)c1
InChIKey: QOEMLNKQEKLJQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 444.44, ALogP 3.48, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIKey: MQXIMHPTIAFQFK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.32, ALogP 5.38, HBA 4, HBD 0, PSA 83.76, QED 0.27
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cn3)[C@](O)(CN)C2)c(Cl)c1
InChIKey: WLVZWRUVPREQAW-RDJZCZTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Qpatch assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.38, ALogP 0.8, HBA 8, HBD 2, PSA 154.45, QED 0.62
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(/N=N\c4ccc(C)cc4)c3F)cc12
InChIKey: KWEMUJJSWHDREE-RQZHXJHFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using light irradiated compound at 365 nm for 45 mins by Western blot analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.4, ALogP 5.22, HBA 6, HBD 2, PSA 104.62, QED 0.43
Compound (SMILES): O=C(Oc1ccc(-c2cncn2C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1)c1ccccc1
InChIKey: MHLXZKMJKVCEAE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.97, ALogP 6.92, HBA 5, HBD 0, PSA 64.43, QED 0.2
Compound (SMILES): Cc1cc(N2C(=O)NC(=O)C2C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
InChIKey: YPAKMWKBBYLLMB-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at recombinant human PTHR1 expressed in pig LLC-PK1 cells assessed as increase in cAMP production measured after 20 mins by EIA
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 621.64, ALogP 2.93, HBA 7, HBD 2, PSA 137.48, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: HJOPZBCZBRUBTD-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 632.04, ALogP 6.97, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): c1cc(CNc2ccn3ncc(-c4ccc5c(c4)OCO5)c3n2)ccn1
InChIKey: DJMJVMXMRFYVLC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.36, ALogP 3.13, HBA 7, HBD 1, PSA 73.57, QED 0.61
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CC2
InChIKey: FVTQRPXFLXGOIJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.36, ALogP 1.78, HBA 5, HBD 1, PSA 83.88, QED 0.86
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C
InChIKey: FTKVMQSYQHWAOE-XUJYPJAKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 746.65, ALogP 0.67, HBA 6, HBD 7, PSA 212.6, QED 0.06
Compound (SMILES): O=[N+]([O-])c1ccc(Nn2cnnc2)cc1Br
InChIKey: NKVMADUKKQVLFZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 90.73 nM (pChEMBL 7.039999961853027)
Descriptors: MW 284.07, ALogP 1.82, HBA 6, HBD 1, PSA 85.88, QED 0.69
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5nnc(C6CC6)o5)C4)sc3n2n1
InChIKey: KDWUDCXNLODAIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 424.49, ALogP 2.02, HBA 10, HBD 2, PSA 127.47, QED 0.51
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnn4C)ccc3s1)CCNC2
InChIKey: SRPUHTLBGMEIIR-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 496.66, ALogP 3.64, HBA 9, HBD 3, PSA 93.1, QED 0.31
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)c(F)c2)C3)n1
InChIKey: ZMLUAQUWPDOLDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 448.89, ALogP 4.57, HBA 6, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2cscc12
InChIKey: ZZQFXFWLXQKBDN-CERTXYRMSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.5, ALogP 4.68, HBA 6, HBD 3, PSA 103.79, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1cccc(-c3cccc([N+](=O)[O-])c3)n1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1cccc(-c3cccc([N+](=O)[O-])c3)n1)CC2
InChIKey: FNMIXCZHJOIPPD-NDOUMJCMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 808.85, ALogP 8.38, HBA 11, HBD 0, PSA 172.53, QED 0.1
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Br)o2)C2=C(CCCC2=O)N1
InChIKey: VJJZMDYDXDGRAA-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 441.33, ALogP 4.96, HBA 4, HBD 2, PSA 71.34, QED 0.71
Compound (SMILES): O=C(NCc1ccc(CNC(=O)c2cc(=O)c(O)cn2O)cc1)c1csc2nc[nH]c(=O)c12
InChIKey: SNGVPWMEHVBZGP-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.46, ALogP 0.95, HBA 9, HBD 5, PSA 166.41, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)c4ccc5ccccc5n4)c3)[nH]n2)cc1
InChIKey: YLAXDJIMXGQCDI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.47, ALogP 5.85, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21
InChIKey: DNBUFJYOCPLTQY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 347.34, ALogP 3.87, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: KISMBELUPLJYMH-LRVUVFPRSA-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 471.58, ALogP 3.94, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C2CC2)C1
InChIKey: UUNBHBUJDBZYPS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 expressed in Escherichia coli incubated for 10 mins by colorimetric assay
Measurement: IC50 = 8.41 nM (pChEMBL 8.069999694824219)
Descriptors: MW 444.47, ALogP 2.78, HBA 6, HBD 1, PSA 96.77, QED 0.52
Compound (SMILES): CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCCC2
InChIKey: WFUZFBZSOJKKFQ-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 27220 nM (pChEMBL 4.570000171661377)
Descriptors: MW 320.4, ALogP 4.06, HBA 4, HBD 1, PSA 70.18, QED 0.86
Compound (SMILES): CN(Cc1ccc2c(c1)OCCO2)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: QONSZJAECYJUQF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 384.44, ALogP 4.1, HBA 6, HBD 0, PSA 60.37, QED 0.53
Compound (SMILES): COc1ccc(CCc2nc(CCC(=O)NO)cs2)cc1
InChIKey: PQAMMSYSGJYGIP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 50.68 nM (pChEMBL 7.289999961853027)
Descriptors: MW 306.39, ALogP 2.37, HBA 5, HBD 2, PSA 71.45, QED 0.61
Compound (SMILES): O=S(=O)(Cc1cc(Cl)cc(Cl)c1)Nc1cnc(Cl)nc1O
InChIKey: WQXCDHKWKQAQOQ-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.63, ALogP 3.08, HBA 5, HBD 2, PSA 92.18, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1
InChIKey: XEMCUUOBNNOBLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 360.44, ALogP 1.46, HBA 4, HBD 2, PSA 100.7, QED 0.87
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1c(F)cccc1F
InChIKey: LUSAAWVZAMTAHD-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 15290 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.3, ALogP 2.18, HBA 5, HBD 2, PSA 99.62, QED 0.83
Compound (SMILES): CC(C)Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: UDQFLASTRAMKLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 542.57, ALogP 4.55, HBA 8, HBD 2, PSA 116.07, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2nccnc2N)ccn1
InChIKey: FENZEHNOCUCEEX-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 271.32, ALogP 2, HBA 5, HBD 2, PSA 93.79, QED 0.87
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2CCC2CCOCC2)cn(C)c1=O
InChIKey: GJFMDYJSPKGTHH-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 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.45, ALogP 3.53, HBA 5, HBD 0, PSA 49.05, QED 0.72
Compound (SMILES): CCN1CC(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)CCC1=O
InChIKey: CAIOKAFJOHKEQM-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 496.61, ALogP 4.08, HBA 5, HBD 2, PSA 87.46, QED 0.4
Compound (SMILES): Cc1ccccc1Cn1nccc1-c1ccc2nnn(-c3ccc4cn[nH]c4c3)c2c1
InChIKey: PNXPPGJSMZYLIR-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 405.47, ALogP 4.52, HBA 6, HBD 1, PSA 77.21, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2
InChIKey: MGSFSBWPBXVAEQ-OAQYLSRUSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.54, ALogP 3.89, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): CN(C)c1cccc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIKey: ITXPYFKTTDNLPN-MSOLQXFVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by fluorescence detection assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 1.63, HBA 7, HBD 3, PSA 118.11, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccc(F)cn3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AAWFOYRQYWEGEC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.38, ALogP 1.29, HBA 7, HBD 1, PSA 101.18, QED 0.57
Compound (SMILES): C=C(C)C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC)[C@@H](O)[C@H]1O
InChIKey: BENNKKRCMNOZBG-ORXWAGORSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (unknown origin)/MEP50 (unknown origin) using [3H]-SAM and histone H2A incubated for 60 mins by scintillation counting analysis
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 365.42, ALogP 0.32, HBA 9, HBD 3, PSA 122.39, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(c3ccc4nnc(-c5cccc(C)c5)n4n3)CC2)cc1
InChIKey: CTTVWMUXQJMPQB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 412.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 400.49, ALogP 3.43, HBA 7, HBD 0, PSA 58.79, QED 0.52
Compound (SMILES): NC1CC(NCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)C1
InChIKey: HBWIGXQIPJWTLO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 428.59, ALogP 2.47, HBA 8, HBD 4, PSA 104.96, QED 0.48
Compound (SMILES): Cc1cc(C)cc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)c1
InChIKey: WEDFGVTXHPXYPZ-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 = 64170 nM (pChEMBL 4.190000057220459)
Descriptors: MW 433.56, ALogP 2.98, HBA 6, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ncc[nH]3)cnc2c1
InChIKey: KUSZKBIUOLVLHP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 268.28, ALogP 2.22, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): OC(c1ccccc1)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: FLRVREFLPLXHCL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.9, ALogP 6.4, HBA 3, HBD 1, PSA 37.53, QED 0.37
Compound (SMILES): COCCN1CCC(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1
InChIKey: VNJZAHSJAHRBQG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.55, ALogP 4.13, HBA 6, HBD 1, PSA 76.58, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)nc2n(CC)c1=O
InChIKey: XLLICFZBPTYQNU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 557.08, ALogP 3.15, HBA 8, HBD 1, PSA 113.3, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OTAKMBRMGDXZPK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.41, ALogP 0.47, HBA 8, HBD 1, PSA 104.42, QED 0.66
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cccc(Cl)n2)s1
InChIKey: SROWLPUQHKWXGO-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 311.79, ALogP 3.3, HBA 5, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): C(/C=C/c1nc2ccccc2o1)=C\c1ccncc1
InChIKey: XLDJHPSARLDCOY-LZSLGQGWSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein aggregation (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 days by thioflavin T fluorescence assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 248.29, ALogP 3.95, HBA 3, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIKey: BOGJVTQQRCPUBE-MZBUVPGESA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 425.49, ALogP 0.95, HBA 6, HBD 3, PSA 107.97, QED 0.62
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N1c1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(c2ccc(OC(F)(F)F)cc2)NC3=O)c(C)c1
InChIKey: DHORDYKHWHRVDT-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at recombinant human PTHR1 expressed in pig LLC-PK1 cells assessed as increase in cAMP production measured after 20 mins by EIA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 663.72, ALogP 4.1, HBA 7, HBD 2, PSA 137.48, QED 0.39
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CCN(c3ccccc3)CC2)C1
InChIKey: CHHJEBCRMKCLNQ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.38, ALogP 1.07, HBA 4, HBD 1, PSA 62.61, QED 0.83
Compound (SMILES): COc1ccc(CS(=O)(=O)[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](CO)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1
InChIKey: DDQZCPRRYFELSN-ROHNOIKCSA-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 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 833.18, ALogP 2.53, HBA 9, HBD 4, PSA 188.28, QED 0.15
Compound (SMILES): Cc1cnc(-c2ccncc2N2CCC(C(=O)N3CC(F)C3)CC2)s1
InChIKey: NGKDECHJIUPPDL-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibitory Assay: For the measurement of CH24H inhibitory activity, using the human CH24H lysate prepared in Experimental Example 2, the amount of 24-HC produced from cholesterol by catalytic activity of CH24H was measured in the presence of a test compound, and compared with that measured in the absence of the test compound. That is, a test compound solution at various concentrations was mixed with a reaction buffer (50 mM potassium phosphate containing 0.1% BSA and Complete, EDTA-free, pH 7.4) and human CH24H lysate. Then, [14C] cholesterol (53 mCi/mmol specific activity, 15 μM) was added, and CH24H reaction was performed at 37° C. for 5 hr. After completion of the reaction, a quenching solution consisting of chloroform/methanol/distilled water (2:2:1 v/v) was added, and the resulting 24-HC was extracted by shaking. The extract was applied to silica gel thin layer chromatography (ethyl acetate:toluene=4:6), and the obtained 14C-24HC fraction was measured with BAS2500 (Fujifilm Corporation).
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 360.46, ALogP 2.91, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: HMZXFBMYPVMODW-GETCDGGFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1555.72
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc3cccnc23)c1
InChIKey: HIOOXYREBWNKKU-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 288.33, ALogP 1.77, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2C(F)(F)F)CC1
InChIKey: NCHTVLPFFAYIDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.52, ALogP 5.37, HBA 6, HBD 2, PSA 93.37, QED 0.43
Compound (SMILES): COC(=O)c1ccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)o1
InChIKey: IYHVFAWVQMTRPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 380.39, ALogP 3.34, HBA 9, HBD 1, PSA 139.07, QED 0.52
Compound (SMILES): N#Cc1cccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1
InChIKey: DOGAMAVWCPZLSG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.76, ALogP 3.67, HBA 3, HBD 2, PSA 68.68, QED 0.78
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccccc1
InChIKey: BZRFIGTUQCAPGG-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 283.26, ALogP 3.13, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CCc3ccc(Br)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: FWJCUXNYXSSZSU-RBZQAINGSA-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 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 547.5, ALogP 2.64, HBA 7, HBD 3, PSA 124.16, QED 0.4
Compound (SMILES): Nc1c(C(O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3
InChIKey: ANNRDPJKNDKBJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 3.82, HBA 7, HBD 2, PSA 94.15, QED 0.53
Compound (SMILES): Cc1ccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)cc1C
InChIKey: MUVQZBXSSIINDK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 = 424.9 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.47, ALogP 4, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CC[C@H](CN)C2)c1
InChIKey: PKLARINHGWEPSR-QZTJIDSGSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 431.54, ALogP 3.43, HBA 6, HBD 2, PSA 93.37, QED 0.6
Compound (SMILES): N=C(CCl)NCCCc1cn(-c2cccc(-c3ccccc3)c2)nn1
InChIKey: KKRHFNFLOSUOPU-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Inhibition of recombinant human 6His-tagged PAD3 expressed in Escherichia coli BL21-DE3 pLysS assessed as reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 353.86, ALogP 3.67, HBA 4, HBD 2, PSA 66.59, QED 0.29
Compound (SMILES): Cn1ccnc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: ZHOPTXLAWKDPJH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 339.73, ALogP 2.89, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1cccc(Cl)c1
InChIKey: QBFPLWKBLBQKTJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.79, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.91