lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)Oc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: WTXPOTZYXYLNGF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 284.31, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: MKZNHPNJZZUZGP-FSUQMGBSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.3, HBA 3, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(OCCOC)c(F)c1-c1c(Cl)ccc2c1C[C@@](CN(C)CCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(F)CC1)C(C)(C)C)c1ccc(-c3scnc3C)cc1)(c1ccccc1)O2
InChIKey: FWXYMMFZSUXZRG-AYKOKICMSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1083.74
Compound (SMILES): COc1cccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncn2)c1
InChIKey: OOZGSJJFLBJACU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 656.72, ALogP 5.22, HBA 9, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): CSc1ccccc1Nc1nc(N2C[C@H](O)[C@@H](O)C2)cc(C(F)(F)F)c1C#N
InChIKey: VWQATPYVNZPLBG-KBPBESRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 410.42, ALogP 2.98, HBA 7, HBD 3, PSA 92.41, QED 0.67
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccccc1OCc1ccccc1
InChIKey: MLOORGBJMYBAPU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 397.52, ALogP 5.94, HBA 4, HBD 1, PSA 39.08, QED 0.36
Compound (SMILES): Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ccc(-c6ccncc6)s5)C[C@H]4c4ccccc4)CC3)cnc21
InChIKey: VGKIAXZXACDNFD-IAPPQJPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 636.78, ALogP 4.16, HBA 9, HBD 1, PSA 113.56, QED 0.3
Compound (SMILES): SC[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nc2cnccc2[nH]1
InChIKey: KQQQOOCEOHWGBF-GOSISDBHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.47, ALogP 4.88, HBA 3, HBD 2, PSA 41.57, QED 0.51
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3ccc(C(C)(C)C)cc3OC2)cc1C(=O)O
InChIKey: BRDVISXCUYQNJY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.44, ALogP 4.02, HBA 4, HBD 1, PSA 79.98, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ZCMDHCZPMDESCD-JQDXOUOASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1745.02
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3cc(F)c(-c4ccc5occc5c4)cc3F)sc3c2CCOC3)cc1
InChIKey: CPJNAAOZENTIMJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 386.75 nM (pChEMBL 6.409999847412109)
Descriptors: MW 559.59, ALogP 6.73, HBA 5, HBD 2, PSA 88.77, QED 0.23
Compound (SMILES): COc1ccc(CNC(=O)Cc2nnn[nH]2)cc1
InChIKey: AJUCDCOYCQYURJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 247.26, ALogP 0.07, HBA 5, HBD 2, PSA 92.79, QED 0.78
Compound (SMILES): COc1ccccc1-c1csc(NC(=O)CNC(=O)c2ccc(N)cc2)n1
InChIKey: YNOIJGZJJZDLIA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 382.45, ALogP 2.77, HBA 6, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): C#CCn1c(C)nc2c(c(C(N)=O)c(N)n2-c2c(C)ccc(O)c2C)c1=O
InChIKey: UYEACHJTZVQKSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.39, ALogP 1.13, HBA 7, HBD 3, PSA 129.16, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@@H]3C[C@H]4CO[C@@H](c5ccccc5)[C@@]42O3)cc1
InChIKey: WBDLXKAGQZAKRT-FVMOVEQHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-Thr-Ile-Nle-Phe-(p-NO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by spectrofluorometric assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 678.85, ALogP 5.12, HBA 8, HBD 2, PSA 123.63, QED 0.26
Compound (SMILES): CCC[C@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: ZHCMXOFGOLWOIZ-KJXAQDMKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 5553 nM (pChEMBL 5.25)
Descriptors: MW 520.63, ALogP 2.65, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): CCCCCCNC(=O)Cc1nnn[nH]1
InChIKey: ZZQCXWIHUUHCNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 211.27, ALogP 0.44, HBA 4, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): Cc1cccc(-c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)c1
InChIKey: JVHPHQBZAOQIJA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.4, ALogP 3.37, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCN4CCOCC4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: GQDKZFUQFANLCS-FEVNIDIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 545.73, ALogP 3.16, HBA 8, HBD 2, PSA 75.01, QED 0.53
Compound (SMILES): COCc1ncc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5cc(F)cc(C#N)c5)cc4s3)cc(C)cc2n1
InChIKey: SYFWOAOHPRIRTJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 18.78 nM (pChEMBL 7.730000019073486)
Descriptors: MW 561.57, ALogP 6.14, HBA 9, HBD 1, PSA 119.25, QED 0.22
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C(=O)C(C)C)C[C@@H]2c2ccc(F)cc2)cnc1N
InChIKey: ILSGAYFBQMGHPJ-DNVCBOLYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.51, ALogP 2.51, HBA 5, HBD 2, PSA 108.63, QED 0.71
Compound (SMILES): COc1c(Cl)cccc1Nc1c(-c2ccncn2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIKey: XWEUJDXELZOKRW-UONOGXRCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 469.93, ALogP 3.51, HBA 7, HBD 3, PSA 110.39, QED 0.51
Compound (SMILES): COc1cnc(N)nc1-n1ncc2ccc(C#CCN(C)C)cc21
InChIKey: RQAXUHSWMWRUIK-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.37, ALogP 1.32, HBA 7, HBD 1, PSA 82.09, QED 0.73
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCC3CC3)cc12
InChIKey: KKOVEXIAOMNAQX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.3, ALogP 3.44, HBA 4, HBD 1, PSA 59.67, QED 0.59
Compound (SMILES): Cc1cccc(-c2cc(NCCOCCO)n3ncc(-c4ccccc4)c3n2)c1
InChIKey: IJLZSXSNRUDBDO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 71.68, QED 0.45
Compound (SMILES): COc1cc2c(cc1OCCOCCOCCOCCN1C(=O)/C(=C\c3cc(Br)c(O)c(Br)c3)c3cc(I)ccc31)C(C)(CC(=O)Nc1nccs1)NCC2
InChIKey: FUBHOOJRZDHVKQ-QRQIAZFYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to His-tagged PCSK9 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1012.56
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)c2)cn1
InChIKey: FMDOLCJSQIJEAU-HSZRJFAPSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 546.98, ALogP 6.16, HBA 4, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)s1)N1CC2(CCOCC2)C1
InChIKey: WYGCHXOLCWRBFY-NSHDSACASA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 323.42, ALogP 0.97, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): COc1c(Cl)cc(-c2noc(-c3cn(Cc4cc(-c5cc(Cl)cc(Cl)c5)no4)c4ccccc34)n2)cc1Cl
InChIKey: QYNQZLINUDXIKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 586.26, ALogP 8.68, HBA 7, HBD 0, PSA 79.11, QED 0.19
Compound (SMILES): O=c1nc2n(c3cccc(Br)c13)-c1ccc(C3CCNCC3)cc1C21CCCCC1
InChIKey: XOQWRBWSBRLBOR-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.41, ALogP 5.18, HBA 4, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): Cc1nc(-c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)cs1
InChIKey: PPWTWIOJACWAQR-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 395.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.39, ALogP 4.39, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)c2nn(CC(=O)Nc3ccccc3OC)c3ccccc23)c1
InChIKey: RJTWJUVAOSCIAG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in calcein-AM fluorescence intensity using calcein-AM as tracer preincubated for 30 mins followed by calcein-AM addition and measured within 30 mins at 30s intervals by fluorescence based analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): COCCCNC(=O)c1cc(N)cc(Nc2ccc3[nH]cc(C#N)c3c2)c1
InChIKey: GCXRKYQQJIEWLE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.42, ALogP 3.13, HBA 5, HBD 4, PSA 115.96, QED 0.38
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: UFIXJSZLXKYJSX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.36, ALogP 3.84, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(F)c3)ncc2C2CCNCC2)CC1
InChIKey: IFWPNDAZDVUBDH-SAABIXHNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 385.49, ALogP 3.54, HBA 6, HBD 4, PSA 82.1, QED 0.63
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)c(F)c(Cl)c4F)c(Cl)cc23)CC1
InChIKey: AZVKNQWJSFNRHK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 672.95, ALogP 6.41, HBA 8, HBD 1, PSA 121.14, QED 0.11
Compound (SMILES): CCn1nccc1-c1cc(-c2nnco2)c2cnn(-c3ccc(F)cc3)c2n1
InChIKey: TZBMPYXXXUOMBN-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.37, ALogP 3.49, HBA 8, HBD 0, PSA 87.45, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)N2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cn1
InChIKey: GOCHKYLDCUYFSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 532.61, ALogP 3.53, HBA 9, HBD 0, PSA 102.16, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CN(C)C)nc3c2)cnc1N
InChIKey: LIIFXXMHUAEVDK-IFXJQAMLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.61, ALogP 3.58, HBA 7, HBD 2, PSA 104.45, QED 0.57
Compound (SMILES): CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CN1CCC(COc2ccc(C(=O)O)cc2Cl)CC1
InChIKey: MMGOEXPJNGHGBX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 552.98, ALogP 7.01, HBA 6, HBD 1, PSA 85.03, QED 0.31
Compound (SMILES): CSCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: VRSBVOMZFKGBGC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 294.38, ALogP 2.92, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(CC)c2ccccc2)n1
InChIKey: BEQIFWRJKCTZMQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 337.43, ALogP 3.39, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(C(F)(F)F)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIKey: JQZTTZCSMAAZOP-KYJUHHDHSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 625.74, ALogP 5.06, HBA 7, HBD 3, PSA 103.95, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NC1(C(=O)N[C@@H]2CC(=O)c3ccccc3N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1
InChIKey: YDTAZUGGIZWHTK-LJQANCHMSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 599.53, ALogP 5.39, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): COC(=O)CN1CCN(CCn2c(CCc3ccc(OCCCN(C)C)cc3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: VAWPWBYWGGNXHJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 602.78, ALogP 4.21, HBA 10, HBD 0, PSA 89.1, QED 0.16
Compound (SMILES): Cc1cc(N2CC3COCC3C2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: FTPDRFLYWSIOPL-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 413.49, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/c3ccccc3)c2)n1
InChIKey: KQOZKLKHXCKFQV-SDNWHVSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 598.11, ALogP 5.95, HBA 8, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: MZQCLGFIRPFSPG-QBGQUKIHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.6, ALogP 4.37, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc4ccccc4n3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: LWYZWPRDDRKZDT-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 432.57, ALogP 4.29, HBA 7, HBD 3, PSA 86.2, QED 0.55
Compound (SMILES): Cc1cc2c(cc1-n1nnc3cc(C(=O)O)c(F)cc31)C(C)(C)CCC2(C)C
InChIKey: OULOPGFAHVPUAT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in HCT-116 cells co-transfected with pFR-Luc measured after 24 hrs by renilla based dual-luciferase report assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.45, ALogP 4.92, HBA 4, HBD 1, PSA 68.01, QED 0.68
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(Cl)c1F
InChIKey: FZBMLWDLXIYGSL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 355.8, ALogP 3.86, HBA 5, HBD 1, PSA 89.73, QED 0.88
Compound (SMILES): COc1ccc(C2(SC[C@H](N)C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ccccc3C=Cc3ccccc32)cc1
InChIKey: KBJUXSGXBUUEBI-SQTCDLSVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP (unknown origin) ATPase activity preincubated for 30 mins followed by ATP addition and measured after 15 mins by Kinase-Glo Plus reagent based luminescence analysis
Measurement: IC50 = 290.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 858.03, ALogP 5.58, HBA 10, HBD 4, PSA 186.23, QED 0.07
Compound (SMILES): Cc1ccc(COc2nc(N)nc3[nH]cnc23)cc1C
InChIKey: QRGKQNDJCLBYCU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 951.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 269.31, ALogP 2.13, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: PTAMRJLIOCHJMQ-VROXRCITSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 1002.66
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: JCOKKDHJGAGVML-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.33, ALogP 3.77, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): N#C/C(=C\c1cc(Cl)c(O)c(Cl)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: VFCAESJKVYLUHG-AWNIVKPZSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.29, ALogP 5.37, HBA 5, HBD 2, PSA 86.01, QED 0.44
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3c(F)cc(-c4ccc5occc5c4)cc3F)sc3c2CCOC3)cc1
InChIKey: WRKPDLDPXLQGCS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 469.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 559.59, ALogP 6.73, HBA 5, HBD 2, PSA 88.77, QED 0.23
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)N(S(C)(=O)=O)CC6)cc4n3)n2)C[C@H](C)O1
InChIKey: BLMAHWZHEXFCSV-BGYRXZFFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of N-terminal hexa-histidine-tagged truncated human SMARCA2 (470 to 1590 residues) extracted from Sf9 insect cells using poly(dA-dT) linear dsDNA as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 180 mins by ADP-Glo assay
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 572.69, ALogP 3.56, HBA 8, HBD 1, PSA 117.62, QED 0.37
Compound (SMILES): Cn1ncnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: PGYHSJKDECUGFN-JRFCFUNGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 517.64, ALogP 4.81, HBA 7, HBD 1, PSA 84.75, QED 0.34
Compound (SMILES): Cc1nc(N2CCCC(N)C2)nc(C)c1CC(=O)O
InChIKey: YJHXTOKAXRMOMT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 264.33, ALogP 0.65, HBA 5, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): Cc1nn([C@H]2C[C@H](C)N(C)C2)cc1-c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1OC(C)C
InChIKey: SLLTYDHMZCFPRI-RXVVDRJESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 577.72, ALogP 4.04, HBA 12, HBD 1, PSA 132.95, QED 0.31
Compound (SMILES): O=C(O)c1cnn(-c2ccc(C(=O)Nc3ccccc3-c3ccccc3)cn2)c1
InChIKey: BNABRVHAQOXBFR-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 384.39, ALogP 3.88, HBA 5, HBD 2, PSA 97.11, QED 0.54
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: IWXQDJNWBVNULV-PGHQHGKBSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 796.01, ALogP 6.85, HBA 10, HBD 3, PSA 175.43, QED 0.03
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)N3CCC(C(=O)NCCSSCCN(C)C)CC3)ccc2c1
InChIKey: DZVLAKKQKOIIMO-IBGZPJMESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 503.73, ALogP 4.25, HBA 6, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccc(NC(=O)CCCCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: CYFSNMNPMBQJPM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 694.9, ALogP 8.24, HBA 8, HBD 4, PSA 159.23, QED 0.06
Compound (SMILES): Cc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: BPOKMWDYEYURFB-JAHAZDFLSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.22, ALogP 3.88, HBA 4, HBD 2, PSA 78.76, QED 0.3
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cn1
InChIKey: XDWABLGMKLWZGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 504.6, ALogP 3.96, HBA 9, HBD 0, PSA 85.09, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1C[C@H]2C[C@@H]1CN2C
InChIKey: CORSDGPCOHNHIF-XQQPTAJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 604.76, ALogP 5.11, HBA 7, HBD 3, PSA 116.63, QED 0.29
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C6(C)C)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: KPVPTAQOHQLCNM-YQRZJJBDSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 970.68, ALogP 9.28, HBA 12, HBD 2, PSA 151.37, QED 0.14
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1cc2ccccc2s1)C1CCS(=O)(=O)C1
InChIKey: MNWKURZSPQJJQR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.92, ALogP 3.45, HBA 8, HBD 0, PSA 106.3, QED 0.34
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C1=CCCOC1
InChIKey: GARVVIMHZFYBOI-SNNLMFDCSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 528.58, ALogP 5.04, HBA 4, HBD 4, PSA 112.32, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1OCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: QDENXIYNAZFJQZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 76990 nM (pChEMBL 4.110000133514404)
Descriptors: MW 430.51, ALogP 6.73, HBA 3, HBD 1, PSA 51.22, QED 0.32
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccccc4F)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: YDNVOUDAHZGAQJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.87, ALogP 4.88, HBA 4, HBD 1, PSA 82.86, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5(Br)CCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: BYHVKDJECMWEKH-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 572.55, ALogP 6.08, HBA 4, HBD 2, PSA 64.26, QED 0.26
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCCC(=O)N2
InChIKey: NSZCWYLGAKODJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.65, ALogP 4.97, HBA 8, HBD 2, PSA 87.55, QED 0.39
Compound (SMILES): CCc1cnccc1CN1CC2(C1)CN(S(=O)(=O)c1ccc(C(F)(F)F)nc1C)C2
InChIKey: JKLYPXCBJUBUTN-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Displacement of [3H]ifenprodil from FLAG-tagged EBP (unknown origin) overexpressing human Expi293F cells measured after 20 mins by Microbeta microplate counter
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 440.49, ALogP 2.87, HBA 5, HBD 0, PSA 66.4, QED 0.72
Compound (SMILES): COC(=O)/C=C/C(=O)NNC(=O)CNC(=O)CNC(=O)C1CCN(C(C)c2cccc3ccccc23)CC1
InChIKey: XVTILCZKOXYQFL-ZHACJKMWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 wild type PLpro extracted from Escherichia coli Rosetta 2(DE3) cells by fluorescence based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 523.59, ALogP 0.72, HBA 7, HBD 4, PSA 145.94, QED 0.22
Compound (SMILES): Cc1cccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)c1
InChIKey: DKBURLDKHVCHIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 340.81, ALogP 3.64, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C3CCCCC3)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: WZTKTSZWDZTVCX-WSXZHTKLSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 579.14, ALogP 6.95, HBA 7, HBD 2, PSA 109.97, QED 0.25
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6cnn(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IBIMSKHQTPWFDV-DGYRSLSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 606.72, ALogP 4.56, HBA 8, HBD 1, PSA 94.92, QED 0.3
Compound (SMILES): Cc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c(C)c1
InChIKey: FAMGHFZPTVZIJX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 566.15, ALogP 6.79, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CC[C@@](O)(Cn2cnc3ccccc3c2=O)[C@@H](F)C1
InChIKey: GGSGRHPCVAPVKO-BHJNUDTASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 423.49, ALogP 2.58, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)cc2c1ccn2C
InChIKey: PECBGRXQBJYOJX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.84, ALogP 3.64, HBA 4, HBD 2, PSA 88.4, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: XBZFVVLBMCOSGV-HBEHDHQUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1687.97
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2ccccc2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: NGSNANJCICLMRK-GJDOKZOISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.08, ALogP 7.73, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2)c1
InChIKey: NZTCJDJGUDPAFR-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.4, ALogP 4.69, HBA 5, HBD 1, PSA 85.36, QED 0.57
Compound (SMILES): Cn1cc(-c2cccnc2)nc(-c2cc(Cl)ccc2F)c1=O
InChIKey: XSDADMMGDVOZRL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.74, ALogP 3.3, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): c1ccc2c(c1)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIKey: INAXVFBXDYWQFN-OWCLPIDISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 227.35, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4c(F)cccc4F)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: LTZZNWOSGGGDLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using poly (Glu:Tyr)(4:1) as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 506.55, ALogP 6.17, HBA 7, HBD 1, PSA 68.74, QED 0.31
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4cc(C5CC5)nn4C)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: ONFHVZQHUKFRTP-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 446.56, ALogP 4.15, HBA 8, HBD 2, PSA 91.21, QED 0.59
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)c(F)c(F)c4F)c(Cl)cc23)CC1
InChIKey: AWKAEEOHVNMWJC-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 656.5, ALogP 5.89, HBA 8, HBD 1, PSA 121.14, QED 0.12
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: WZTVESCHCJQWCI-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 598.03, ALogP 7.29, HBA 7, HBD 1, PSA 99.61, QED 0.19
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: ZAVNTTMYVOAAMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 298.27, ALogP 1.84, HBA 5, HBD 1, PSA 82.28, QED 0.92
Compound (SMILES): CC1=CCC2CC1C(c1ccc(Br)cc1)NC2(C)C
InChIKey: UQLNMORRHILXKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.27, ALogP 4.84, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: HISHHLNMCDZOEZ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 532.03, ALogP 4.57, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c1[nH]c(=O)c3ccccc3c1n2CCCCC(=O)NO
InChIKey: DHQKIUZSYPCKQB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.42, ALogP 3.32, HBA 5, HBD 3, PSA 96.35, QED 0.27
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc2c1OCC2
InChIKey: VWHVEGPIWFRGEW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.55, ALogP 4.13, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: IKEUAKYTEFQTJC-DOZMMUORSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 784.24, ALogP 4.59, HBA 10, HBD 4, PSA 178.39, QED 0.1