lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: KGOSLUXYVSHBJY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 479.91, ALogP 5.91, HBA 6, HBD 1, PSA 60.17, QED 0.27
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: SDEWZAPYGJGVJM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 574.06, ALogP 5.83, HBA 7, HBD 4, PSA 111.28, QED 0.21
Compound (SMILES): Cc1nn(-c2ccc3c(c2)CNC3)c(C)c1-c1cccc(F)c1
InChIKey: AAQNJVGFIFCTMW-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 307.37, ALogP 3.9, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1ccc(C2(C)CN(C(=O)c3cnn(-c4nc5c(c(=O)[nH]4)CCC5)c3C)CCO2)cc1
InChIKey: QJGUDNQDGPRTRJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.51, ALogP 2.45, HBA 6, HBD 1, PSA 93.11, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(Cl)c(OC)cc(OC)c1Cl
InChIKey: GNBZPZWVOWGGOE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 677.59, ALogP 6.42, HBA 10, HBD 4, PSA 132.98, QED 0.13
Compound (SMILES): O=C(CCCN1CCC2(c3ccc(Cl)cc3)CC2C1)c1ccc(F)cc1
InChIKey: NIYUXHADMUQBAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 371.88, ALogP 5.11, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCCCC2c2cccnc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RBAICXNNIGRGNL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.47, ALogP 2.52, HBA 6, HBD 1, PSA 96.77, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccccc2)=N/O)cc1
InChIKey: VMBCQEIVRAHIBZ-NBVRZTHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 333.37, ALogP 1.35, HBA 5, HBD 3, PSA 121.85, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)cn1
InChIKey: XMICLSPUPFMDHT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 410.4, ALogP 5.08, HBA 5, HBD 0, PSA 52.83, QED 0.46
Compound (SMILES): N#Cc1ccc(N2CCCC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: DRMSIRORFBINAW-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 482.72, ALogP 5.72, HBA 4, HBD 1, PSA 42.3, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ZVQGPJWVMFDWFO-VMXHOPILSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of human biotinylated VEGF-A165 binding to Fc-tagged recombinant rat NRP1 receptor after 2 hrs by colorimetric analysis
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 626.76, ALogP -3.48, HBA 9, HBD 12, PSA 320.75, QED 0.04
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(COC(=O)C[C@H](C)O)=CC2=O
InChIKey: NGHPKQFMKLMMHD-IBVHSBIOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of beta2 subunit of 20S proteasome in human erythrocytes using Boc-LRR-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.58, ALogP 2.47, HBA 7, HBD 3, PSA 116.59, QED 0.32
Compound (SMILES): CC1(N)CCC(Nc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23)CC1
InChIKey: OPHQVUNMCJRXJP-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.34, ALogP 4.01, HBA 7, HBD 4, PSA 100.5, QED 0.5
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCOC(=O)c3ccccc3)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: ITYIYYYTXIHNNB-XNFLFYSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 766.8, ALogP 3.9, HBA 12, HBD 5, PSA 240.11, QED 0.02
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: MSCOXDARKZPECJ-FYJGNVAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.34, ALogP 5.15, HBA 5, HBD 0, PSA 81.53, QED 0.29
Compound (SMILES): Fc1cc2nc(-c3cncnc3NCCC(F)(F)F)n(C3CC3)c2cc1F
InChIKey: NJHZFVKEMJAXLV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.32, ALogP 4.47, HBA 5, HBD 1, PSA 55.63, QED 0.66
Compound (SMILES): Cc1cc(C)c2c(N)c(C(O)c3ccccc3)sc2n1
InChIKey: BZJBCWXDYRCRHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat 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 284.38, ALogP 3.58, HBA 4, HBD 2, PSA 59.14, QED 0.76
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCOCC1
InChIKey: JXTJKNFGBORUEK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.36, ALogP 2.63, HBA 4, HBD 1, PSA 47.28, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: YFNQDJCUSQDOKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 372.47, ALogP 3.98, HBA 4, HBD 2, PSA 80.9, QED 0.71
Compound (SMILES): C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: LCXFMWXBYLNCCP-LIDYJORCSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 837.88, ALogP 1.97, HBA 10, HBD 4, PSA 205.02, QED 0.31
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C)cc2)n[nH]1
InChIKey: ICJANEWBKSXXPZ-RTBURBONSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.5, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.63
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccnn3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: GVASGOHHBORFOW-INIZCTEOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 552.01, ALogP 3.95, HBA 9, HBD 1, PSA 109.38, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: ZIKBKYLXRPUWMR-YEYBPYOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin-2 from DOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.42, ALogP 0.94, HBA 7, HBD 2, PSA 100.82, QED 0.74
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3c(Cl)cccc3Cl)c3ccc(C)cc23)CN1
InChIKey: RYGUQNWAJDEGOO-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of enterokinase activated recombinant mouse C-terminal His6-tagged KLK7 (Gln22 to Arg249 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.34, ALogP 4.56, HBA 5, HBD 1, PSA 63.46, QED 0.67
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1
InChIKey: SJBSFUZVXIXXPQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 19910 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.83, ALogP 4.5, HBA 4, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): O=C1C(COCc2ccccc2)OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: OCSZOZIYXZJENV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 470.61, ALogP 4.71, HBA 4, HBD 0, PSA 42.01, QED 0.48
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(NC(=O)/C=C/C(C)C)n2)s1
InChIKey: BHNLPHFGIMIKBX-AATRIKPKSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 5 mins in presence of [gamma-33P ATP] by scintillation counting method
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 350.47, ALogP 3.68, HBA 6, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cnn(C(F)F)c4)c3)sc2n1
InChIKey: RDXKTLVKJWYJAB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 511.6, ALogP 3.83, HBA 8, HBD 3, PSA 101.1, QED 0.35
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: JUKBZKJGMNYPEP-ISKFKSNPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 527.62, ALogP 4.08, HBA 6, HBD 4, PSA 145.27, QED 0.08
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCCCN2CCCC2)cc1
InChIKey: FMYWPHYXKMHHNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human plasma using butyrylthiocholine iodide substrate by Ellman's protocol based assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 484.64, ALogP 4.69, HBA 7, HBD 1, PSA 77.1, QED 0.34
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(F)cc(-c2ccccn2)c1
InChIKey: ZEVWSPTVXUZVPK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.39, ALogP 2.51, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(F)cc1C(=O)O)c(=O)n2C
InChIKey: UGLWUNSHVXJZFO-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.49, ALogP 0.73, HBA 9, HBD 2, PSA 128.38, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(SC1CC1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: VKLLIGJINOTMBT-DJLDLDEBSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.46, ALogP -0.47, HBA 11, HBD 3, PSA 168.47, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C1=NCCN1C(=S)S2
InChIKey: MURRZIYBHPBMJM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.35, ALogP 2.15, HBA 4, HBD 0, PSA 24.83, QED 0.71
Compound (SMILES): CC(C)NCc1cc(=O)c(O)co1
InChIKey: NZFJGGHHTLFKRL-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 183.21, ALogP 0.84, HBA 4, HBD 2, PSA 62.47, QED 0.73
Compound (SMILES): COc1ccc(-c2c(Nc3cnccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: BWCLWXCPCKHWNL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.57, ALogP 5.86, HBA 7, HBD 2, PSA 97.2, QED 0.31
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(C(=O)O)cc2)c1
InChIKey: TWGBYRZGXNFBTI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 2027 nM (pChEMBL 5.690000057220459)
Descriptors: MW 458.43, ALogP 3.76, HBA 6, HBD 3, PSA 134.94, QED 0.38
Compound (SMILES): N#CN1CC[C@@H](CC(=O)Nc2cc(-c3ccc(Cl)cc3)no2)C1
InChIKey: HNMUEYDSOZNGRA-NSHDSACASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 330.77, ALogP 3.13, HBA 5, HBD 1, PSA 82.16, QED 0.87
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(F)cc3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PVFQBHLBXRXGPA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 439.43, ALogP 1.76, HBA 7, HBD 1, PSA 91.53, QED 0.53
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc2)c1
InChIKey: MBDOUBSVLDFMDA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 615.03, ALogP 6.34, HBA 7, HBD 0, PSA 105.29, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: WDJJHCAFCXYZLZ-GUUNATGRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 854.03, ALogP -2.01, HBA 11, HBD 12, PSA 331.74, QED 0.03
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](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PCGXJBOPMLTERI-VFZHCUGZSA-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 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 2852.44
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)sc1Cl
InChIKey: TXOONESNPOIHIY-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 333.84, ALogP 3.81, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2CCCCCCO
InChIKey: KPLDMYFFSCWABC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 627.83, ALogP 5.06, HBA 8, HBD 3, PSA 119.38, QED 0.17
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc3c2C[C@H]2COCCN32)cn1
InChIKey: BZNSXRRFSXPCLY-ZDUSSCGKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 354.41, ALogP 0.72, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c([C@]2(O)C[C@H](O)C2)cn1
InChIKey: CBICYFNLSSKSLT-QQVUYCAZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 344.37, ALogP 1.67, HBA 6, HBD 4, PSA 116.6, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(Cc2ccccc2)n1
InChIKey: DQUTZCACBCAFJJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.42, ALogP 2.53, HBA 7, HBD 1, PSA 90.52, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CC[C@@H](C(F)(F)F)CC2C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DWMVSSFXSVJUOK-TVKKRMFBSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): Cc1c(C(=O)N2CCc3[nH]ncc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VFMWMWRPOVCMBL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.37, ALogP 0.44, HBA 7, HBD 2, PSA 116.97, QED 0.54
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(NC(=O)COc3ccc4c(=O)ccoc4c3)cc(C(F)(F)F)c2)cc1
InChIKey: IEBSKFFWFBWJDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.48, ALogP 5.15, HBA 6, HBD 2, PSA 100.88, QED 0.35
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3ccc(N)nc3)c(O)cc2Br)C1=O
InChIKey: IVLNTSVLNFSZSZ-ACAGNQJTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.26, ALogP 3.59, HBA 7, HBD 2, PSA 105.75, QED 0.73
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccc(F)cc1F
InChIKey: LRHUFGFVVNZDSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins under dark condition by Ellman's method
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 302.11, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cl.Cl.O=C(NCc1ncc(F)cc1F)c1csc(CNCCCc2nc3ccccc3[nH]2)n1
InChIKey: FLCQOSUVANGBHH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 6332 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.5, ALogP 3.35, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C(F)=C/CCS)OC1=O
InChIKey: RSMQIIFSOGKAHA-UATSGGGNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.67, ALogP 2.64, HBA 9, HBD 3, PSA 109.75, QED 0.42
Compound (SMILES): C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cccc(O)c2)n1
InChIKey: PLXSUCQVTUOPKE-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.49, ALogP 2.35, HBA 7, HBD 1, PSA 92.62, QED 0.86
Compound (SMILES): CC(C)Cc1onc(-c2nc(-c3ccc([C@H](O)CN4CCC[C@H](CC(=O)O)C4)cc3)no2)c1C(F)(F)F
InChIKey: JDPHPEUIQJNULE-CRAIPNDOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 522.52, ALogP 4.83, HBA 8, HBD 2, PSA 125.72, QED 0.41
Compound (SMILES): Cc1ccc(CSc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
InChIKey: FIFQEXMDBCRMSP-XWXWGSFUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.54, ALogP -0.15, HBA 12, HBD 4, PSA 188.7, QED 0.33
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(C(C)C)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: GDASEEYSUSMTQA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.51, ALogP 3.83, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XAKJNQLDKZLAKM-RKVKURJASA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.68, ALogP 7.32, HBA 2, HBD 3, PSA 82.19, QED 0.15
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCCCN3)[nH]c(=O)c2s1
InChIKey: FDCAQNSIBAZETI-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.43, ALogP 2.89, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): COc1ccc(-c2cccc(Oc3cc(=O)n(O)c(=O)n3C)c2)cc1
InChIKey: SOPLELRTPHLIQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): COc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1
InChIKey: QYTIKFWKCOVLGN-JTQLQIEISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR in human DPX2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 443.47, ALogP 4.54, HBA 6, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): COc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)cc1OC
InChIKey: HQWYKJASDLCPTC-ZLKJLUDKSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.54, ALogP 0.45, HBA 13, HBD 3, PSA 186.93, QED 0.39
Compound (SMILES): Nc1ccc2oc(N3CCN(c4ccccn4)CC3)nc2c1
InChIKey: JXSDMTJVZRVJHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 15126 nM (pChEMBL 4.820000171661377)
Descriptors: MW 295.35, ALogP 2.13, HBA 6, HBD 1, PSA 71.42, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: GXPGOKXBYPYCNY-FNAHDJPLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 603.08, ALogP -0.94, HBA 7, HBD 6, PSA 222.47, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCC2(CC2)COc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIKey: LAFVMUSZPXSNDB-JOJDORDVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 836.99, ALogP 6.77, HBA 10, HBD 4, PSA 193.1, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): C#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIKey: IWMDEBPIZOQGLH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGLL derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 463.42, ALogP 4.02, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): Cc1cccc(-c2nnc3ccc(N4CCN(C(=O)c5ccccc5)CC4)nn23)c1
InChIKey: UPYOZLWVEBOJPB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in pH 7.4 Tris buffer using AP-7-ATFMC as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 398.47, ALogP 3.06, HBA 6, HBD 0, PSA 66.63, QED 0.53
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1cccnc1F
InChIKey: KVRQXSOICNUXSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.18, ALogP 3.48, HBA 4, HBD 1, PSA 57.59, QED 0.84
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccccc3Br)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: QHBYVGFBGNOFLX-RUZDIDTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 658.65, ALogP 5.91, HBA 8, HBD 1, PSA 86.6, QED 0.28
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCN2CCCCC2)c2cn[nH]c2c1
InChIKey: CDWPEMMGCKFZHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 446.55, ALogP 3.86, HBA 5, HBD 3, PSA 98.32, QED 0.51
Compound (SMILES): Nc1nc(-c2cccc(O)c2)nc2sc(-c3ccco3)nc12
InChIKey: IFAWCWLECSSPBT-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 cells after 3 hrs by scintillation counting method
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 310.34, ALogP 3.3, HBA 7, HBD 2, PSA 98.06, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GYDIODUAPVHOIG-SCPKYTMYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC as substrate measured after 3 hrs in presence of NAD+ and trypsin by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 678.84, ALogP 2.2, HBA 8, HBD 8, PSA 246.11, QED 0.04
Compound (SMILES): COCCOc1cc(-n2c(=O)[nH]c(=O)n(-c3ccc(C)cc3)c2=O)ccc1Oc1ccccc1
InChIKey: YIIXZGMBMSKBIF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Agonist activity at TrkB (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of BDNF by fluorescence complementation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.47, ALogP 2.8, HBA 8, HBD 1, PSA 104.55, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2cc(F)ccc2F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: HYXSEYTYPJTOLB-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 515.99, ALogP 4.97, HBA 5, HBD 1, PSA 57.95, QED 0.5
Compound (SMILES): OCC1CCN(Cc2ccccc2)CC1
InChIKey: FLQPYEOKVZYXRL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.3, ALogP 1.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2cccc(OC)c2)n1
InChIKey: UTDKCRRNXADIMG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 1015.1 nM (pChEMBL 5.989999771118164)
Descriptors: MW 395.47, ALogP 2.42, HBA 10, HBD 0, PSA 102.4, QED 0.27
Compound (SMILES): O=C(CCNCc1ccc(O)c2ncccc12)Nc1ccccc1
InChIKey: JHRCJZZKBSTEIG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.06, HBA 4, HBD 3, PSA 74.25, QED 0.61
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(CO)c4n3)ccc2C2(CC2)C1
InChIKey: ICNHYRCGEFUMGJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosphorylation at Tyr15 residue measured after 6 hrs by ELISA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.41, ALogP 4.8, HBA 7, HBD 2, PSA 83.28, QED 0.41
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(CCCCO)cn1
InChIKey: BKCOKWFNOYAYES-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 330.39, ALogP 2.64, HBA 5, HBD 3, PSA 96.37, QED 0.68
Compound (SMILES): Cc1cc(C(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: MNIQPJUGCPIWEU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 445.54, ALogP 3.51, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(F)(F)F
InChIKey: IUYZELZEGPEIBP-PWWNWTBMSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 3771.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: NIWXXUCAQCWSOE-JDAAGFJYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.59, ALogP 4.89, HBA 5, HBD 4, PSA 100.52, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc1Cl
InChIKey: XDUXSILJNOODGF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.9, ALogP 5.95, HBA 2, HBD 3, PSA 69.81, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZNIGMPUCWAVRFR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 554.56, ALogP 3.62, HBA 9, HBD 1, PSA 104.42, QED 0.36
Compound (SMILES): O=C(CCCN1CCC(O)(c2cc(Cl)ccc2Cl)CC1)c1ccc(F)cc1
InChIKey: OEJCRLZCGDBNPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
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](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SIWRLXKZKVDAOP-AWPBVRHZSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 2868.48
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2cccc(F)c2)cc1
InChIKey: VCDWPYZAAFKDIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 446.53, ALogP 2.51, HBA 6, HBD 1, PSA 98.29, QED 0.66
Compound (SMILES): COc1cc(OCc2cccc(CO)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MWYSDRPEACNXGM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.48, ALogP 4.29, HBA 9, HBD 1, PSA 91.25, QED 0.41