lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: INKHOSWPIABCLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA II assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydrase assay method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 462.98, ALogP 2.9, HBA 6, HBD 2, PSA 115.04, QED 0.5
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccc(F)cc1CN3
InChIKey: QBVOJALPYZEHOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.62, ALogP 4.37, HBA 8, HBD 2, PSA 79.61, QED 0.58
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChIKey: JFXASAFVUQVGEW-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 362.45, ALogP 3.71, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2ccnn2)CC1
InChIKey: YZQNSQGVFBIFHN-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCl
InChIKey: STQLCSNVCWYLPP-IRXDYDNUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipeptide as substrate peincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 27410.78 nM (pChEMBL 4.559999942779541)
Descriptors: MW 407.9, ALogP 2.14, HBA 4, HBD 3, PSA 100.29, QED 0.44
Compound (SMILES): NC(=O)Cc1nc2cc(OCc3cccc(F)c3)ccc2[nH]1
InChIKey: XIDGMSOEXFQBJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated with compound for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 49919 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.31, ALogP 2.31, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)Nc1ccccc1
InChIKey: GRMXQCUAQIHKDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 512.61, ALogP 5.71, HBA 6, HBD 2, PSA 89.79, QED 0.32
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CC[C@H](C)C[C@@H]2c2ccccc2)c1
InChIKey: BXDAMBGXEPRHHY-KBXCAEBGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): C[C@@H]1C[C@@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@]2(C)N(C)C1=O
InChIKey: KTJSBBYASUXVPB-AUXRXHMPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 438.66, ALogP 5.25, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CN)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: APLSLWZTDJOTJT-JVDRDFROSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to NRP1 (unknown origin) by MST analysis
Measurement: Kd = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 3718.14
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1OCc1ccccc1
InChIKey: OAMIWFLGCBPSGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 831.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 577.64, ALogP 3.69, HBA 10, HBD 3, PSA 177.52, QED 0.19
Compound (SMILES): Cc1nn(CC2CCC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: WNBSTXGDDVGLRZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.45, ALogP 4.3, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C#CC)cc1O
InChIKey: CYAIRULEPGJACN-JKSUJKDBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 282.38, ALogP 4.49, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): CC1CCN(c2cc(Cl)nc(OCCC(=O)O)n2)c2ccccc21
InChIKey: BSEWJAUNCMNRKJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.8, ALogP 3.63, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: RHCDLLXHPFKAGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 514.56, ALogP 5.96, HBA 6, HBD 2, PSA 102.44, QED 0.25
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(N5CC6CCC(C5)N6)cn4)ncc3F)ccc2nn1C
InChIKey: LINCJGCWHAECAG-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 472.57, ALogP 4.37, HBA 8, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(F)c1)NC2(C)C
InChIKey: MOLNYTDXFMAFGT-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: SDYBIXYMGRIVKU-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.59, ALogP 6.11, HBA 7, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
InChIKey: YOXCBSSHQBVZCD-VJJSXZLQSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 transfected in HEK293 cells by IP-one HTRF assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(OCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cn1
InChIKey: AXUMWSNMDBTSDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 521.58, ALogP 5.3, HBA 8, HBD 2, PSA 121.48, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GWBUXYPJNNHXCN-UVSUKTJQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 3544.97
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCC)CC2)c(C(N)=O)c1O
InChIKey: LHZJDQKOCOLSNK-DLBZAZTESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 = 479.6 nM (pChEMBL 6.320000171661377)
Descriptors: MW 383.53, ALogP 5.43, HBA 3, HBD 3, PSA 83.55, QED 0.55
Compound (SMILES): COC(=O)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c(F)c2)C1
InChIKey: DOJCISQOFNVCQB-OAHLLOKOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 590.55, ALogP 3.45, HBA 7, HBD 3, PSA 143.14, QED 0.3
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCC[C@@H](C)[C@@H]2c2ccccc2)c1
InChIKey: CUDIKPHGNNXSIE-CRAIPNDOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1cnc2nc1Nc1cc([nH]n1)C(=O)NCCc1ccc(cc1)N2
InChIKey: PSWCPQJFTNFMCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.37, ALogP 2.28, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)C[C@@H]2F)cc1
InChIKey: ACGMNHREYQCHCG-ZEQRLZLVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]ketanserin from human 5-HT2C receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.55, ALogP 4.61, HBA 3, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Nc3ccccc3[C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)ccc2c1
InChIKey: WENODHPYJNLWBH-AKTNVOMRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 684.88, ALogP 7.99, HBA 6, HBD 1, PSA 69.26, QED 0.19
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1C3=CCC(=O)N[C@@]3(C)CC[C@H]21
InChIKey: WBQWOIVATJNHEC-DDKMDXNESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 408.59, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): c1ccc(CCNc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1
InChIKey: QPEOPYVPCVBAKN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 365.44, ALogP 4.83, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)cn1
InChIKey: PNLPHGXRRNXSNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): CCc1cccc(Cl)c1C(=O)N(CC)C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: FDYNLPUKTNZKDP-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 555.96, ALogP 3.99, HBA 6, HBD 3, PSA 113.48, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)C4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: GQZSSHYSGPXJLE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 503.8 nM (pChEMBL 6.300000190734863)
Descriptors: MW 708.89, ALogP 4.33, HBA 10, HBD 2, PSA 134.46, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)c4ccc(Br)cc4)sc3n2)cc1OC
InChIKey: AXCKENQONCBLHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 9394 nM (pChEMBL 5.03000020980835)
Descriptors: MW 605.51, ALogP 7.24, HBA 8, HBD 1, PSA 92.9, QED 0.19
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(N)nc12
InChIKey: PKBYDFCWGJLABS-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR using GFP-4E-BP1 as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 420.54, ALogP 0.44, HBA 9, HBD 2, PSA 108.05, QED 0.73
Compound (SMILES): Cc1cccc(C)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: ZGSPTRGIBCWWRQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.57, ALogP 6.93, HBA 2, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): CN(C)CCNc1cncc(-c2cccc(/C=C3\SC(=S)NC3=O)c2)n1
InChIKey: MWIKBSDMSGLIJY-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.52, ALogP 2.61, HBA 7, HBD 2, PSA 70.15, QED 0.59
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnc(N)nc1)NC(=O)C2=C(C)C
InChIKey: IFBKHXFJOOOZKK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 451.51, ALogP 3.28, HBA 7, HBD 3, PSA 136.3, QED 0.51
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCN(C)C2)c(=O)c2cc3scnc3n12
InChIKey: MFPMUPCZQGUUCB-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.5, ALogP 1.44, HBA 8, HBD 1, PSA 84.53, QED 0.73
Compound (SMILES): N#Cc1ccc(Nc2ncncc2S(=O)(=O)CCCCS(=O)(=O)CCO)cc1
InChIKey: PKGGWBFYGAKOCS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.5, ALogP 1.05, HBA 9, HBD 2, PSA 150.11, QED 0.53
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4c[nH]c5nc(C)ccc45)cc23)c(F)c1
InChIKey: FVQSVXQLBLFBJI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 5.37, HBA 5, HBD 2, PSA 75.72, QED 0.42
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: IFPUQYWBUKZKKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 4648 nM (pChEMBL 5.329999923706055)
Descriptors: MW 516.57, ALogP 6.27, HBA 6, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): c1cnc2[nH]cc(-c3ccc4ncnc(NC5CCOCC5)c4c3)c2c1
InChIKey: FJIZCIYFEJXFMX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 345.41, ALogP 3.76, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc(Cl)c2)c(Cl)cc1Cl
InChIKey: KTTISXIPINXGRG-FBCYGCLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.66, ALogP 3.49, HBA 5, HBD 1, PSA 98.82, QED 0.48
Compound (SMILES): N#Cc1c(-c2cc3cc(Cl)ccc3nc2N2CCOCC2)cc(-c2cccc(O)c2)[nH]c1=O
InChIKey: AUUYQWHEYJWZHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by ADP-Glo luminescent assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.91, ALogP 4.32, HBA 6, HBD 2, PSA 102.24, QED 0.47
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C(C)(C)C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: SMUWQHVFXRNAMW-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.61, ALogP 2.5, HBA 8, HBD 2, PSA 120.3, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cn1
InChIKey: FZJOOMLXWWDHHV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-RHKK(Acetyl)-AMC peptide as fluorogenic substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 427.51, ALogP 3.11, HBA 6, HBD 3, PSA 103.17, QED 0.42
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCN(C)C)nc4)cc3c21
InChIKey: UXGXXWSERXGHGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.5, ALogP 3.47, HBA 7, HBD 0, PSA 65.18, QED 0.49
Compound (SMILES): COc1ncc(-c2cc(OCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HHJDUJYJRMVBNS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 712.74, ALogP 6.38, HBA 10, HBD 3, PSA 167.65, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIKey: WMWYLNGNPBBHOX-FSXAQXDRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 3388.78
Compound (SMILES): CC(Nc1ccccc1)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12
InChIKey: NEANGZDQGTXPDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 362.45, ALogP 5.56, HBA 4, HBD 2, PSA 54.26, QED 0.49
Compound (SMILES): Cc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)cc1.Cl
InChIKey: BOCUZOHTQWWBFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 290.37, ALogP 4.41, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3csc4ccccc34)nn2)nc(N)n1
InChIKey: LKUMVKGKRIOXSY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 130.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.51, ALogP 4.43, HBA 8, HBD 1, PSA 106.3, QED 0.46
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3cc(C(=O)O)ccc3n12
InChIKey: WGLHMIASSDPWJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.47, ALogP 3, HBA 8, HBD 3, PSA 130.74, QED 0.5
Compound (SMILES): Cc1ccc2c(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c[nH]c2c1
InChIKey: ZAKKPJDDPGCSEK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 420.48, ALogP 4, HBA 7, HBD 2, PSA 122.09, QED 0.45
Compound (SMILES): CCn1cc(-c2ccc(C)cc2)c(=O)c2c(Nc3ccc(Oc4ncnc5cc(OC)c(OC)cc45)c(F)c3)nccc21
InChIKey: DVYVSTMPCPXIIT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 33.39 nM (pChEMBL 7.480000019073486)
Descriptors: MW 577.62, ALogP 7.03, HBA 9, HBD 1, PSA 100.39, QED 0.21
Compound (SMILES): COc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)c1.Cl
InChIKey: XHNNHHAWXORIRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.42, ALogP 4.89, HBA 4, HBD 1, PSA 57.37, QED 0.69
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cncc3ccccc13)NC2(C)C
InChIKey: HEYGKDWNDKMNJJ-SZVBFZGTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4ccccc4c3)c2)s1
InChIKey: PVIJGRDNMBGEKG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransfected with MMTV-luc and renilla plasmid at incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.57, ALogP 5.13, HBA 6, HBD 2, PSA 101.57, QED 0.36
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(F)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: AFUANWIQYIYUAL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.43, ALogP 1.4, HBA 6, HBD 2, PSA 110.16, QED 0.65
Compound (SMILES): O=C(CCOC[C@@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1
InChIKey: YSVWRWHSYZIFDS-HOTGVXAUSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.95, ALogP 2.32, HBA 8, HBD 1, PSA 103.89, QED 0.55
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)ccc1Br
InChIKey: KRAYLQVJPUMBPE-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.38, ALogP 3.75, HBA 7, HBD 3, PSA 105.24, QED 0.5
Compound (SMILES): Cc1nn([C@H](C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: GXOALVFPYNWGHO-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 8924 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@H]12
InChIKey: PRBWKAHBBPZNNA-AIFQOJHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnn(C2CCCCC2)c1)B(O)O
InChIKey: KKRJCEPSZBRPLG-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 307.2
Compound (SMILES): NC(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VZLRRWATGCRUPB-KEZOAJOQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 609.68, ALogP -1.75, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1cc(-n2cc(CN3C(=O)C(=O)c4ccccc43)nn2)ccc1O
InChIKey: UZBVXKJRVOQVHN-YRNVUSSQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 529.35, ALogP 4.36, HBA 7, HBD 1, PSA 105.39, QED 0.23
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: WIQBEPAALNQBFG-VQTJNVASSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 501.59, ALogP 2.39, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SCXWLSZGLSLHDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 558.56, ALogP 3.21, HBA 6, HBD 2, PSA 144.07, QED 0.39
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: WYDRXCRHZXCROL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 679.85, ALogP 5.18, HBA 9, HBD 2, PSA 131.22, QED 0.21
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1ccco1
InChIKey: CKSXBOBZGXBJBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO A expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 405.45, ALogP 4.09, HBA 6, HBD 1, PSA 76.05, QED 0.45
Compound (SMILES): CC(c1cc(C(=O)Nc2cccc([C@]3(c4nncn4C)C[C@@H](CC#N)C3)c2)nc2cc[nH]c12)N1CCC[C@H](C)C1
InChIKey: CWJSJKUVYLZNKV-FBTZJGKYSA-N
Target: E3 ubiquitin-protein ligase CBL-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULV8
Assay: Inhibition of c-Cbl (unknown origin) expressed in Escherichia coli measured for 90 mins by HTRF method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 536.68, ALogP 5.35, HBA 7, HBD 2, PSA 115.52, QED 0.33
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)N(CCN)c3ccccc32)c2cc(Br)ccc21.Cl
InChIKey: WEYYQKHQJAPQEZ-CMBBICFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-CoV-2 main protease incubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 398.26, ALogP 2.64, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3F)ncnc2cc1OC
InChIKey: QBXAXZOWNLMJQL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 507.57, ALogP 5.79, HBA 6, HBD 3, PSA 114.47, QED 0.32
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1-c1nc(-c2cccnc2)no1
InChIKey: IENARVKVCUVYFG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells assessed as kinetic dissociation constant by NanoBRET assay
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 373.2, ALogP 5.07, HBA 6, HBD 0, PSA 77.84, QED 0.5
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(CCCNC(=N)N)nn3)CN2C1=O
InChIKey: KPFZSXDUVZTNAQ-DCSPQAIFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1257.47
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(C3CCOCC3)cc12
InChIKey: ASMRURXAYIPUFR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 330.43, ALogP 2.71, HBA 5, HBD 1, PSA 63.27, QED 0.93
Compound (SMILES): CC(C)NC(=O)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: DLTIJXDCEGNJEW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Affinity Biochemical interaction: (fluorescence polarisation assay, inhibition of enzyme activity) EUB0002577a PDE4A
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 299.32, ALogP 3.22, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1CN(C)CC[C@@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-OIEUEQSUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using MFC as substrate incubated for 30 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CCNC(=O)COc1cc(=O)n(C)cc1-c1cc(C(C)(C)O)ccc1Oc1c(C)cccc1C
InChIKey: JQFLCNTZHWNALH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in HEK293 cells at -80 mV holding potential by automated patch clamp electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.56, ALogP 4.2, HBA 6, HBD 2, PSA 89.79, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: WPFCVJDCVIKHGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 128.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.55, ALogP 2.53, HBA 10, HBD 2, PSA 131.04, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: KFWWZVVPUJJYJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 543.58, ALogP 3.06, HBA 10, HBD 2, PSA 131.04, QED 0.46
Compound (SMILES): CC(=O)N1CCC(S(=O)(=O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: HNLYVBVRTVTYTP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 378.43, ALogP 2.14, HBA 6, HBD 1, PSA 92.26, QED 0.88
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)O)S/C2=N/N=C/c2c(C)ccc(C(C)C)c2O)cc1
InChIKey: ACTXCQHXPKCRIZ-IMSXMHJPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.54, ALogP 4.15, HBA 7, HBD 2, PSA 111.79, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(-n4ccnc4C)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: UGVHUUTVPLIEGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by P81 filter-binding method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 483.45, ALogP 5.31, HBA 6, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3[nH]c(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)nc3c2)C1
InChIKey: ZRXOEGMBVWGSAQ-RXEHIIAQSA-N
Target: E3 ubiquitin-protein ligase CBL-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULV8
Assay: Inhibition of c-Cbl (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.62, ALogP 6.33, HBA 5, HBD 1, PSA 62.63, QED 0.33
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: GUJZSSQTXMYMRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 446.44, ALogP 1.63, HBA 8, HBD 2, PSA 155, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: PXERSONYQKALBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 503.6, ALogP 2.26, HBA 6, HBD 3, PSA 146.87, QED 0.36
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: JMVKDDRQAFAHIR-FPYGCLRLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 464.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 514.56, ALogP 6.05, HBA 6, HBD 2, PSA 102.44, QED 0.25
Compound (SMILES): N#Cc1c[nH]c2cc3cnccc3cc12
InChIKey: UHSYUXJDTQLOMQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 193.21, ALogP 2.59, HBA 2, HBD 1, PSA 52.47, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CCCN2C=O
InChIKey: FXYUDDIHBPGRDY-XPGKHFPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 410.6, ALogP 4.62, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4Cl)c3)n2)CC1
InChIKey: QRVJVTAVMDZGBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.93, ALogP 3.84, HBA 7, HBD 1, PSA 93.01, QED 0.57
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1cccnc1
InChIKey: NDQAPBVGLNOQFC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells assessed as kinetic dissociation constant by NanoBRET assay
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 391.21, ALogP 3.83, HBA 6, HBD 1, PSA 103.6, QED 0.31
Compound (SMILES): COc1cc(SCC(F)(F)C(F)F)c(OC)cc1CCN.Cl
InChIKey: WHNHKJUUYXAYHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 327.34, ALogP 3.2, HBA 4, HBD 1, PSA 44.48, QED 0.59
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(C#N)cc2)NC1=O
InChIKey: FLUVWHWXURJLOT-NPEUYAIASA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta-1 in human erythrocytes using Z-LLE-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 627.83, ALogP 4.79, HBA 5, HBD 4, PSA 140.19, QED 0.21
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2OCc2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: YBAPZJOPFSGUQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) expressed in baculovirus infected insect cells using luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by luminescence based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 449.3, ALogP 3.52, HBA 8, HBD 3, PSA 156.21, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCC4CCCC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LOAHRIPTAZQSQI-PQHGXVRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 130.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 554.78, ALogP 6.69, HBA 5, HBD 1, PSA 42.96, QED 0.39