lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=S)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JKRJBASMLGPDCC-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 691.47, ALogP -1.26, HBA 19, HBD 7, PSA 306.53, QED 0.1
Compound (SMILES): CC.Cc1c(C(=O)N2CCN(c3ncc(-c4ccncc4)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VKDGYCVKDMLVLF-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 517.62
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(CO)=CC2=O
InChIKey: DMFJIFKRJZSYLK-OQEMLODOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of beta5 subunit of 20S proteasome in human erythrocytes using Suc-LLVY-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 374.48, ALogP 2.35, HBA 5, HBD 2, PSA 87.13, QED 0.58
Compound (SMILES): CSC[C@H]1CN(Cc2c[nH]c3c(N)nccc23)C[C@@H]1O
InChIKey: ZTCDKEVIMFWLFC-PWSUYJOCSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 292.41, ALogP 1.3, HBA 5, HBD 3, PSA 78.17, QED 0.79
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCNCC2)c1
InChIKey: GPALOBCMKKYZEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 254.76, ALogP 2.32, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): OCC(CC1CCCCC1)NCc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: VXECFEYYFYIHBV-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.58, ALogP 4.94, HBA 4, HBD 3, PSA 70.17, QED 0.56
Compound (SMILES): C[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: HORYKXQTOYPNOR-VNIUMRBFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.52, ALogP 4.14, HBA 4, HBD 2, PSA 80.32, QED 0.54
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3[nH]ncc3c2)c2ncc(-c3ccccc3)cc21
InChIKey: OCRAROWOEILBMO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in Sf9 cells using acetyl Co-A as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire-Mass spectrometry
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 367.41, ALogP 4.37, HBA 4, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(Cl)c(O)cc21
InChIKey: NGWVGEKYBPYCEE-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.97, ALogP 6.53, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc3ccccc3n2)ccc1C(=O)O
InChIKey: MQTMSGMUVPGJKS-AFUMVMLFSA-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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 412.45, ALogP 4.1, HBA 5, HBD 2, PSA 96.58, QED 0.38
Compound (SMILES): Clc1ccc(Cn2nnc3c(Br)cccc32)cc1
InChIKey: JKRGXBVXGUALJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 322.59, ALogP 3.9, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)C(C)C
InChIKey: NQKBLPSGYQEYBO-XZTDTALJSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4483.92
Compound (SMILES): CN(C)S(=O)(=O)N1CC=C(c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)CC1
InChIKey: ZZMJTDDIVSZCKR-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 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 427.53, ALogP 1.51, HBA 5, HBD 2, PSA 108.63, QED 0.77
Compound (SMILES): O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)NCc1ccco1
InChIKey: HBAWGWWMULJGHR-UHFFFAOYSA-N
Target: STAM-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: O95630
Assay: Inhibition of human STAMBP expressed in Sf21 cells pre-incubated for 20 mins before Ubiquitinated NALP7 substrate addition and measured after 1 hr by immunoblotting analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.61, ALogP 3.48, HBA 8, HBD 1, PSA 89.6, QED 0.28
Compound (SMILES): O=C(O)c1ccc(COc2cccc(Cl)c2)cc1
InChIKey: WZQPLLGVPRSMBD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1ccc2c(c1)[C@H]1C[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]1(O)[C@H](N(CC1CC1)S(=O)(=O)c1ccccc1)C2
InChIKey: HCJAGZVKKLYCRB-OJUOAWLBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay based by Cheng-Prusoff equation analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 590.74, ALogP 4.85, HBA 6, HBD 1, PSA 100.29, QED 0.36
Compound (SMILES): Cc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.Cl
InChIKey: STZUMLRYDHMVFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 3.16, HBA 5, HBD 2, PSA 93.77, QED 0.59
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NC4Cc5ccccc5C4)sc3n2n1
InChIKey: OAUVSJIXYRZCNZ-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 377.47, ALogP 3.04, HBA 6, HBD 2, PSA 85.31, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(SCc1ccncc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: PKPGEAHNFPEFKX-DFANHVJVSA-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 471.5, ALogP -0.09, HBA 12, HBD 3, PSA 181.36, QED 0.39
Compound (SMILES): CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1
InChIKey: WUXBUVZLUQYCIC-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 501.54, ALogP 5.09, HBA 6, HBD 2, PSA 84.97, QED 0.33
Compound (SMILES): O=C(O)[C@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C[C@@H]1O
InChIKey: GZMOOCYTZMPTMH-BONVTDFDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 485.82, ALogP 3.81, HBA 6, HBD 2, PSA 95.66, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1-c1cnc(NC2CC2)c2nccn12
InChIKey: LEVZCGPPIDIGHW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system using fluorescence-labeled substrate by off-chip mobility shift assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 520.64, ALogP 6.41, HBA 7, HBD 3, PSA 101.17, QED 0.24
Compound (SMILES): NCc1ccc2ccccc2n1
InChIKey: HGHPGHVNTQSTNM-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 158.2, ALogP 1.69, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): CO[C@@H](c1ccc(O)cc1)[C@H](Oc1ccc(/C=C/c2cc(O)c3c(c2)OC(C)(C)CC3)cc1)c1cc(O)c(CC=C(C)C)c(O)c1
InChIKey: CUNDFBMNPAYGTJ-JOWHXBOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated for 15 mins followed by p-tyramine substrate addition and measured after 20 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 622.76, ALogP 8.8, HBA 7, HBD 4, PSA 108.61, QED 0.1
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(C(F)(F)F)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZCTCZUOZWXGWLH-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 449.42, ALogP 2.19, HBA 8, HBD 1, PSA 101.18, QED 0.51
Compound (SMILES): Cn1c(C(OC(C)(C)C)C(=O)[O-])c(-c2ccccc2)c2ccccc21.[Na+]
InChIKey: LAWVMLVVPGCPNG-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant full length C-terminal His-tagged HIV1 integrase expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of recombinant C-terminal FLAG-tagged LEDGF/p75-induced integration of viral 32-mer blunt-ended U5 DNA into pBR322 DNA preincubated with enzyme for 30 mins followed by viral and target DNA addition and subsequent addition of LEDGF/p75 after 5 mins measured after 90 mins by HTRF assay
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 337.42, ALogP 4.79, HBA 3, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(Br)cc1
InChIKey: AXGFJJKGZDVFJV-PPGNKHEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.32, ALogP 3.39, HBA 3, HBD 2, PSA 50.36, QED 0.6
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](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: DCZAGCADMGWTMI-KNFJHMHFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2845.42
Compound (SMILES): O[C@H](Cn1ccnc1)c1ccc(CCc2ccccc2)cc1
InChIKey: IAWIJHCUEPVIOO-LJQANCHMSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 292.38, ALogP 3.4, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCNCC6)n5)CC4)cc3n2)cc1Cl
InChIKey: QMRLTVAPMCABMX-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 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 535.05, ALogP 3.2, HBA 10, HBD 1, PSA 83.29, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(C)cc2)c1
InChIKey: DJYQRCLAJQWRPF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.54, ALogP 3.95, HBA 6, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: DQCLAIYABKFDCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using human full length 6His-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 592.62, ALogP 5.68, HBA 6, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(Cl)cc1
InChIKey: BQFPJAOKBASIPO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH using IMP as substrate in the presence of NAD+ incubated for 70 secs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.7, ALogP 0.93, HBA 5, HBD 3, PSA 124.76, QED 0.72
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(F)nc4)cc3s1)CCNC2
InChIKey: UAGPQGVRUPXJEN-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 511.65, ALogP 4.44, HBA 8, HBD 3, PSA 88.17, QED 0.23
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(N)c(C(=O)O)c2)o1
InChIKey: FEGGHDNFYOHIAS-OAHLLOKOSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.49, ALogP 2.07, HBA 7, HBD 5, PSA 175.2, QED 0.08
Compound (SMILES): Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl
InChIKey: FHXDDPDDJBWWNJ-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 318.83, ALogP 4.23, HBA 4, HBD 2, PSA 59.14, QED 0.74
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)c2ccccc2CSC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)NC1=O
InChIKey: LGKRZAMSJSEVKI-SUGIWFCXSA-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 1771.04
Compound (SMILES): COc1ccc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)cc1
InChIKey: WUSZKBHMAGTNLD-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: VFGWBSOLIAYSQU-JEYLPNPQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.59, ALogP 3.8, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): CCCCCCCC(O)/C=C/[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIKey: XFTNIFNHLYNQCE-UIJVYQFXSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of His10-tagged mouse GOAT expressed in baculovirus infected Sf9 cells assessed as reduction in specific acyl transfer from tritiated-octanoyl CoA to recombinant His-tagged pro-ghrelin
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.48, ALogP 3.73, HBA 5, HBD 2, PSA 84.86, QED 0.33
Compound (SMILES): CCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: MINMBWMRXQZRGS-JTFADIMSSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.45, ALogP -1.64, HBA 12, HBD 4, PSA 188.7, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: BOEBRCZSEBGOJF-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.5, ALogP 4.11, HBA 6, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: RSKAMAUHJHZMQX-ZFVVFXQTSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1564.77
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3Cl)sc2n1
InChIKey: SBFLCORIJCKXPR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 456.02, ALogP 3.75, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: JGIPHTRWXCTQHW-KBKYJPHKSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation preincubated for 30 mins followed by forskolin-stimulation and measured after 30 mins by HTRF assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 418.33, ALogP 4.48, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CSc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1
InChIKey: SOCMFBRFHWPXSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.55, ALogP 4.92, HBA 7, HBD 0, PSA 54.8, QED 0.32
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN5CCN(Cc6cn(CCOCCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)CC5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: LOCAHSWELXZHMU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1281.39
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCN3Cc3ccccc3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: GZSQJQHTWOREKO-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.57, ALogP 2.63, HBA 6, HBD 1, PSA 87.12, QED 0.65
Compound (SMILES): C[C@@H]1SC(N)=N[C@@H]1CC(=O)O
InChIKey: MQFCGOLHKFXDRZ-IUYQGCFVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 174.22, ALogP 0.28, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(N3CCCC3c3cccnc3)nc2)C1
InChIKey: MTJXHXNNDCGFDT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 362.44, ALogP 2.1, HBA 6, HBD 1, PSA 85.15, QED 0.84
Compound (SMILES): CCCCc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccc(-c4nc5cc(Cl)c(Cl)cc5[nH]4)cc3)c(C(=O)O)c2)cc1
InChIKey: MTUPGIJSSOGKFS-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 615.52, ALogP 8.11, HBA 4, HBD 3, PSA 115.39, QED 0.16
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H]1C(N)=O
InChIKey: WYTVCQXHVKVZEJ-MBEDZMRZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.05
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc3cn[nH]c3cc2F)c2ncc(-c3ccc(N)cc3)cc21
InChIKey: NWKPQWAZOMCVOH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in Sf9 cells using acetyl Co-A as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire-Mass spectrometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 428.47, ALogP 5.13, HBA 5, HBD 3, PSA 101.62, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: GTWQSCGOMODNPR-QKDODKLFSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus unlinked NS2B-NS3 protease preincubated for 5 mins followed by benzoyl-nKRR-AMC addition and measured every 60 secs for 12 mins by fluorescence method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 806.98, ALogP -2.94, HBA 9, HBD 18, PSA 413.87, QED 0.03
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)OCc1cn(Cc2ccccc2Cl)nn1
InChIKey: SIOZGCLDAYJXIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 6 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.83, ALogP 3.21, HBA 8, HBD 0, PSA 96.45, QED 0.33
Compound (SMILES): CN1c2ccc(-c3ccccc3)cc2CN([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIKey: VYWLBBMQEOVGIC-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 368.46, ALogP 2.41, HBA 4, HBD 0, PSA 67.65, QED 0.76
Compound (SMILES): CC(=O)N1CCN(C(=O)C2(NC(=N)Nc3ccc(Cl)cc3)CCCCC2)CC1
InChIKey: IKYQZCFHBRXCIV-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using L-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.93, ALogP 2.67, HBA 3, HBD 3, PSA 88.53, QED 0.53
Compound (SMILES): Cc1cc(=O)[nH]c(-c2c(C)nn(CCC(=O)N3CCc4ccccc4C3)c2C)n1
InChIKey: FOVMFFNMVBGMPX-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 391.48, ALogP 2.53, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: AAMZWAWCLRXRBZ-FJZZLOJVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 752.18, ALogP 12.38, HBA 4, HBD 2, PSA 92.7, QED 0.08
Compound (SMILES): COc1ccc(N(Cc2cccc(Cl)c2)C(=S)NCCCn2cncc2C)cc1OC
InChIKey: CDASBLOUOJQDSM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.02, ALogP 4.83, HBA 5, HBD 1, PSA 51.55, QED 0.37
Compound (SMILES): COc1ccc(CNc2nn(-c3cccnc3)c3ccc(C(F)(F)F)cc23)cc1
InChIKey: DZGCWNQRWOUSDZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.39, ALogP 5.06, HBA 5, HBD 1, PSA 51.97, QED 0.51
Compound (SMILES): Fc1cccc2c1C(C1CCCCC1)n1cncc1-2
InChIKey: QATDUWMUWYMNES-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 256.32, ALogP 4.17, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): Cc1cc2ccc(OCC3CCN(Cc4ccc(CO)cc4)CC3)cc2oc1=O
InChIKey: DLNHNGYHCSSOLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 393.48, ALogP 3.88, HBA 5, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): Clc1cccc(CNc2nc3cc(-c4ccccc4)ccn3n2)c1
InChIKey: UOXXQTAARCFSKS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.81, ALogP 4.66, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccccc3)c(C)c2c1
InChIKey: PTWNXRVSEAJTJH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins by ELISA
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 371.4, ALogP 3.72, HBA 6, HBD 2, PSA 102.73, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: YJBUILPMZASESQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 347.37, ALogP 3.19, HBA 5, HBD 0, PSA 65.37, QED 0.68
Compound (SMILES): Nc1c(C(=O)N[C@@H]2CC[C@H](c3ccccc3)c3ccccc32)[nH]c(=O)[nH]c1=O
InChIKey: DDLKUINHWLTMOO-CZUORRHYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.42, ALogP 2.04, HBA 4, HBD 4, PSA 120.84, QED 0.56
Compound (SMILES): O=C(NCCCC[C@H]1CN=C(c2c(O)cccc2F)N1)c1cccc(O)c1O
InChIKey: OFPQNHVYLGLTAY-LBPRGKRZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins followed by susbtrate addition and measured after 10 mins by reverse phase HPLC method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.41, ALogP 2.26, HBA 6, HBD 5, PSA 114.18, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KGMZKHWFZWJCTJ-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 519.95, ALogP 1.46, HBA 8, HBD 1, PSA 125.67, QED 0.43
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)nc1Cl
InChIKey: RAWUYPHHNCIVPK-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.19, ALogP 3.71, HBA 4, HBD 2, PSA 81.57, QED 0.71
Compound (SMILES): COc1ccc2c(Nc3cc(OC)c(OC)c(OC)c3)ccnc2c1
InChIKey: GRKVQPWSPUXGKV-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 340.38, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.73
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: WAOBJIAOTFLXLR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D3 receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(Cl)cc2)c(C)s1
InChIKey: WFLZBFKWOPZKEC-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 315.85, ALogP 3.5, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
InChIKey: MKQMGHPFLHVWFS-OBTYZVSESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1780.11
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCCC3)CC2)cc1)c1ccccc1
InChIKey: XAPXVYSMBUGLID-BZAYTVMESA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 496.7, ALogP 6.58, HBA 4, HBD 2, PSA 46.94, QED 0.35
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZFBGULDJTJXBGW-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 380.41, ALogP 1.1, HBA 7, HBD 1, PSA 105.36, QED 0.72
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3ccccc3)cc2s1)C(=O)O
InChIKey: IQXYNQBOHVNJHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.6, ALogP 6.42, HBA 5, HBD 2, PSA 62.22, QED 0.28
Compound (SMILES): Cc1cc(=O)c(O)cn1C(C)C
InChIKey: FDHNNELWFDIXFV-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 167.21, ALogP 1.44, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C)c(C(=O)O)c2)o1
InChIKey: VYNLFBJOPSEBLC-QGZVFWFLSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.5, ALogP 2.8, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): COC(=O)c1ccc2nc(-c3c[nH]c(C)n3)c(NCCc3ccc(OC)c(OC)c3)n2c1
InChIKey: VJMGPNBVNWBIAQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 7172 nM (pChEMBL 5.139999866485596)
Descriptors: MW 435.48, ALogP 3.49, HBA 8, HBD 2, PSA 102.77, QED 0.41
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1C
InChIKey: XGAYALCZXPVWQM-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.52, ALogP 7.21, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): C#CCN(C)Cc1cn(CCc2ccccc2)nn1
InChIKey: ZKZNVLIEIWRHAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.34, ALogP 1.59, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): Cn1c(=O)n([C@H]2CC[C@H](O)CC2)c2nc(Nc3ccc4ncnn4c3)ncc21
InChIKey: YSRMMKYBTZLTFQ-JOCQHMNTSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 380.41, ALogP 1.39, HBA 10, HBD 2, PSA 115.16, QED 0.55
Compound (SMILES): Cc1cc(-c2c(O)c3c(=O)oc4ccccc4c3oc2=O)nn1-c1ccccc1
InChIKey: UVHQKEDMWQNNAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 386.36, ALogP 3.77, HBA 7, HBD 1, PSA 98.47, QED 0.37