lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1
InChIKey: QHKBORYIAAMNRV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.44, ALogP 2.69, HBA 6, HBD 1, PSA 109.33, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)cs1
InChIKey: QGSJYYIRAFRPIT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 192.24, ALogP 2.1, HBA 4, HBD 2, PSA 59.14, QED 0.73
Compound (SMILES): Nc1nc(C2CCCCC2)n[nH]1
InChIKey: MHKYLXXPZPFWRK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 166.23, ALogP 1.43, HBA 3, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): c1ccc(CCNc2ncnc3[nH]cnc23)cc1
InChIKey: GPGPFPKQCMKMDY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.28, ALogP 2.01, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): COC(=O)c1ccc2nc(N)sc2c1
InChIKey: DNGZINUIRBDWED-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 208.24, ALogP 1.67, HBA 5, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCCCC3)cc2s1
InChIKey: RMXGLOPWFFSJAP-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki = 141000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 261.35, ALogP 2.5, HBA 4, HBD 1, PSA 59.22, QED 0.86
Compound (SMILES): O=C(c1ccc(-c2ccc(C(=O)C(O)S(=O)(=O)[O-])cc2)cc1)C(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: QUKRUARISYJGLA-UHFFFAOYSA-L
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by LC-MS based HTP assay in presence of Pep8-(O2)
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.41, ALogP 0.13, HBA 8, HBD 4, PSA 183.34, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3cc4[nH]c(=O)c(C)nc4cc3n2CCCc2ccccc2)cc1
InChIKey: RGYJUDSQOIKHIS-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by LC-MS based HTP assay in presence of Pep8-(O2)
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 451.53, ALogP 4.84, HBA 5, HBD 2, PSA 92.67, QED 0.39
Compound (SMILES): O=C(c1ccc(-c2ccc(C(=O)C(O)O)cc2)cc1)C(O)O
InChIKey: DDPNUFITOMENNU-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by luminescent kinase assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 302.28, ALogP 0.34, HBA 6, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): CCCc1cc(=O)oc2cc3c(c(O)c12)C(=O)CC(C)O3
InChIKey: OMSVDZFJLVKJSP-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by luminescent kinase assay
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 288.3, ALogP 2.8, HBA 5, HBD 1, PSA 76.74, QED 0.86
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3N)C2=O)cc1
InChIKey: ZAKVYFKOQFBNTN-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.46, ALogP 1.31, HBA 8, HBD 2, PSA 129.93, QED 0.58
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3O)C2=O)cc1
InChIKey: AHNFQQHGOJRCIY-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.44, ALogP 1.43, HBA 8, HBD 2, PSA 124.14, QED 0.58
Compound (SMILES): COc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O
InChIKey: WSZPVEPHZIBFKY-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 20999.99 nM (pChEMBL 4.679999828338623)
Descriptors: MW 430.47, ALogP 1.74, HBA 8, HBD 1, PSA 113.14, QED 0.57
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3S)C2=O)cc1
InChIKey: JWLQSWJBHJDZPV-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 11000.01 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.51, ALogP 2.02, HBA 8, HBD 2, PSA 103.91, QED 0.46
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCNCCc2ccc(Cl)cc2)c1
InChIKey: HWRHGOUNQXGWCL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type rat nNOS by hemoglobin capture assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.96, ALogP 2.18, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCOCCc2cccc(F)c2)c1
InChIKey: AQFHFNHZQKRGMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type rat nNOS by hemoglobin capture assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NC(=O)CNCCc2cccc(F)c2)c1
InChIKey: ATHLQWRHZJQYBB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type rat nNOS by hemoglobin capture assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.49, ALogP 1.19, HBA 5, HBD 4, PSA 92.07, QED 0.51
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(Cl)nc3)C[C@@H]2C1
InChIKey: QZPCTRNKBFDOCH-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 237.73, ALogP 1.73, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): Brc1ccc(N2C[C@H]3CNC[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIKey: RLYDOISMZKXPGD-UFIFRZAQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 268.16, ALogP 1.5, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: HYLBWYXHCHUAGL-UFIFRZAQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 268.16, ALogP 1.5, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)/C=C/C(=O)O
InChIKey: RGERNULCPOUWJV-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 247.34, ALogP 1.53, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): OC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZJRUOSSQTZGFJV-IECVIRLLSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibition of Caldocellum saccharolyticum beta-glucosidase assessed as D-glucose release after 30 mins by Glucose B-test
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.28
Compound (SMILES): C[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: GBQAQDYHLUTAGE-CQOGJGKDSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of yeast alpha-glucosidase assessed as D-glucose release after 30 mins by Glucose B-test
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.32
Compound (SMILES): OCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: IUJDTJSEAKUOOC-KEGYGLKMSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine epididymis alpha-L-fucosidase assessed as p-nitrophenol release after 30 mins by spectrophotometry
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 339.34, ALogP -4.75, HBA 10, HBD 8, PSA 172.1, QED 0.23
Compound (SMILES): O=C(NCCCCC1C(=O)/C(=C(\O)C2CCC2)C(=O)N1Cc1ccccc1)Nc1cccc(Cl)c1
InChIKey: WFFWDQSMOLGSGW-WCWDXBQESA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32755
Assay: Inhibition of rat 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 496.01, ALogP 5.22, HBA 4, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): C=C(C)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: DKFBIZDHPKUBIT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 498.58, ALogP 5.01, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): C=C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: MYYPVSMRQLUUCW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.57, ALogP 4.77, HBA 4, HBD 5, PSA 145.37, QED 0.16
Compound (SMILES): CC#Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: FNPAYHPYLXUHPD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.127 nM (pChEMBL 9.899999618530273)
Descriptors: MW 496.57, ALogP 4.35, HBA 4, HBD 5, PSA 145.37, QED 0.18
Compound (SMILES): C/C=C\Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: UHSOJTIMDDIBQO-PLNGDYQASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.684 nM (pChEMBL 9.15999984741211)
Descriptors: MW 512.61, ALogP 5.09, HBA 4, HBD 5, PSA 145.37, QED 0.15
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(CCCCC)c3ccccc23)C(=O)O)cc1
InChIKey: PMDQNXBWBVMTMJ-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 482.6, ALogP 4.21, HBA 5, HBD 2, PSA 97.63, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(CC3CCC3)c3ccccc23)C(=O)O)cc1
InChIKey: NTBLUXWHDIKMIO-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 480.59, ALogP 3.82, HBA 5, HBD 2, PSA 97.63, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(CCCCOc3ccccc3)c3ccccc23)C(=O)O)cc1
InChIKey: DKPDDCMZCBAZFB-GDLZYMKVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 560.67, ALogP 4.88, HBA 6, HBD 2, PSA 106.86, QED 0.17
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)O)cc1
InChIKey: KSOITDQDVXPBED-AREMUKBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 502.59, ALogP 4.07, HBA 5, HBD 2, PSA 97.63, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccccc3-c3ccccc3)c3ccccc23)C(=O)O)cc1
InChIKey: VNFRGIVJIDRVIG-JGCGQSQUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 578.69, ALogP 5.73, HBA 5, HBD 2, PSA 97.63, QED 0.2
Compound (SMILES): COC(=O)CCCCNC(=O)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1
InChIKey: CPIPABQEBNFIHA-JKSUJKDBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A by microtiter plate method
Measurement: Ki = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 362.43, ALogP 2.15, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): COC(=O)[C@H]1CC[C@H]1NC(=O)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1
InChIKey: KOBVCLORGCSZKP-CAOSSQGBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A by microtiter plate method
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 360.41, ALogP 1.76, HBA 5, HBD 2, PSA 93.73, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1CC[C@@H]1NC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIKey: KOBVCLORGCSZKP-WCVJEAGWSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A by microtiter plate method
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 360.41, ALogP 1.76, HBA 5, HBD 2, PSA 93.73, QED 0.75
Compound (SMILES): O=C(NN1C(=O)c2ccccc2C1=O)c1ccncc1
InChIKey: WVDRNFXMKIJOMO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.24, ALogP 1.02, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCC2=O)c1
InChIKey: RQXGWBAZTYRGOW-AHKZPQOWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 586.63, ALogP 4.89, HBA 5, HBD 4, PSA 93.7, QED 0.23
Compound (SMILES): Cc1cccc(-c2ccc3nc(N)[nH]c3c2)c1
InChIKey: DPYWSITZBJYBDK-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): CCn1c(N)nc2ccccc21
InChIKey: AQOCOHSUICOLQL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 161.21, ALogP 1.64, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): Nc1nc2ccccc2n1CCc1ccccc1
InChIKey: PVVMFRWPQHLCJY-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 237.31, ALogP 2.86, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: JBNABAJVIVYIDA-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 292.17, ALogP 3.97, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): Nc1nc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: JGIMDXAWKSVXJR-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 326.61, ALogP 4.63, HBA 3, HBD 1, PSA 43.84, QED 0.75
Compound (SMILES): CCCOc1cccc2nc(N)n(Cc3ccc(Cl)c(Cl)c3)c12
InChIKey: ODCTYJXVCFVIBH-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 350.25, ALogP 4.76, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): Nc1nc2cccc(-c3ccccc3)c2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: JFVMZMBFRZPOFF-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 368.27, ALogP 5.64, HBA 3, HBD 1, PSA 43.84, QED 0.51
Compound (SMILES): Cc1cccc(C)c1N(C)C(=O)[C@@H]1CCCN1
InChIKey: BWPSXOJXEOQCHP-LBPRGKRZSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 232.33, ALogP 2.02, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@H]1CCCN1Cc1ccccc1
InChIKey: NXEXWPLVLDOYDR-GOSISDBHSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 308.42, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@@H]1CCCN1Cc1ccccc1
InChIKey: NXEXWPLVLDOYDR-SFHVURJKSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: ISTWCTAZPPLWBK-GOSISDBHSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 308.42, ALogP 3.76, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCOCC1
InChIKey: SLGNGDDFVGQQPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 0.35, HBA 9, HBD 1, PSA 103.61, QED 0.62
Compound (SMILES): COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCCC1
InChIKey: VUNGHUKQQDSODO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.45, ALogP 1.11, HBA 8, HBD 1, PSA 94.38, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OCCN(C)C
InChIKey: LJHZZECIHXGADH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 373.41, ALogP 0.58, HBA 8, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): CCN(CC)CCOc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OC
InChIKey: HPJQLBQUFRMPSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 401.47, ALogP 1.36, HBA 8, HBD 1, PSA 94.38, QED 0.61
Compound (SMILES): COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OCCN1CCCCC1
InChIKey: NTDYXYFTOQZJNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 1.5, HBA 8, HBD 1, PSA 94.38, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1
InChIKey: AYXWCPYBVSRVPO-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of PMA-induced transcriptional activation treated 24 hrs before PMA challenge by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.88, ALogP 4.51, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)sc1-c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: JTWNFXOZYFFYDW-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of TNF-alpha-induced transcriptional activation treated 24 hrs before TNFalpha challenge measured after 20 to 24 hrs by luciferase assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 479.39, ALogP 6.87, HBA 6, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): O=C1CN(/N=C2\CCOc3ccc(O)cc32)C(=O)N1CCCCN1CCCCC1
InChIKey: CNWQVOHHHNIERX-RELWKKBWSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 400.48, ALogP 2.41, HBA 6, HBD 1, PSA 85.68, QED 0.59
Compound (SMILES): O=C1CN(/N=C2\CCOc3ccc(Cl)cc32)C(=O)N1CCCCN1CCCCC1
InChIKey: ACEQFFQZRWIKGD-PTGBLXJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 418.93, ALogP 3.36, HBA 5, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIKey: OVKGJGZSUDUXGB-FCDQGJHFSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 398.51, ALogP 3.01, HBA 5, HBD 0, PSA 65.45, QED 0.55
Compound (SMILES): COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: VVFOXBMFGUEEGE-RELWKKBWSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 415.49, ALogP 1.08, HBA 7, HBD 0, PSA 77.92, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): NC(=O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: ODDAHTFPIRNFKH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 323.31, ALogP 1.26, HBA 5, HBD 3, PSA 114.42, QED 0.63
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(-c3ccccc3)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: XEYPTDVUZPGTAF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.43, ALogP 5.24, HBA 3, HBD 3, PSA 82.19, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@H]1CCN(Cc2ccccc2)C1
InChIKey: ISTWCTAZPPLWBK-SFHVURJKSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 308.42, ALogP 3.76, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cccc(C)c1OC[C@H](N)C(C)C
InChIKey: YONZEVQTIYSTAP-LBPRGKRZSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OCCN1CCOCC1
InChIKey: OIJSJSOMTZSQNV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 0.35, HBA 9, HBD 1, PSA 103.61, QED 0.62
Compound (SMILES): CN(C)CCOc1cccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIKey: FVYQSAAJAMSFPH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.39, ALogP 0.57, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): CCN(CC)CCOc1cccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIKey: JLZWWVVRMVULIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.44, ALogP 1.35, HBA 7, HBD 1, PSA 85.15, QED 0.68
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(OCCN4CCCCC4)c3)nc2n(C)c1=O
InChIKey: ZVUMUCRNXOYIMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.45, ALogP 1.49, HBA 7, HBD 1, PSA 85.15, QED 0.72
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(OCCN4CCOCC4)c3)nc2n(C)c1=O
InChIKey: DKGCSVKNSVZVMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.42, ALogP 0.34, HBA 8, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: CGVMLFZWFFLDTB-FCDQGJHFSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 429.52, ALogP 1.47, HBA 7, HBD 0, PSA 77.92, QED 0.61
Compound (SMILES): CCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: QMLKOAIFZYNZEQ-HIXSDJFHSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 443.55, ALogP 1.86, HBA 7, HBD 0, PSA 77.92, QED 0.57
Compound (SMILES): CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: VQCRADFYXYZCIN-NJNXFGOHSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 457.58, ALogP 2.25, HBA 7, HBD 0, PSA 77.92, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: PERQXAHKPJQDGS-RELWKKBWSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.5, ALogP 1.38, HBA 6, HBD 0, PSA 68.69, QED 0.7
Compound (SMILES): CCCC(C)C(=O)N1c2ccccc2-c2ccccc2C1c1cccs1
InChIKey: DCTXKHYTXQFCET-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 361.51, ALogP 6.29, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CN(C)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: BBCCCRYZDMITLZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.35, ALogP 1.95, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](N)C(C)C
InChIKey: YONZEVQTIYSTAP-GFCCVEGCSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cccc(C)c1OC[C@H](N)Cc1ccccc1
InChIKey: ZAEMMWJTFWLIMU-MRXNPFEDSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 255.36, ALogP 3.25, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): Cc1cc(Cl)cc(C)c1OC[C@H](C)CN
InChIKey: JRDPQDGWJJDILR-MRVPVSSYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 227.74, ALogP 2.93, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cc1cc(Cl)cc(C)c1OC[C@@H](C)CN
InChIKey: JRDPQDGWJJDILR-QMMMGPOBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 227.74, ALogP 2.93, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(OCCN4CCCC4)c3)nc2n(C)c1=O
InChIKey: XQDUFOCVAIJNAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.43, ALogP 1.1, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): CN1CCN(CCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
InChIKey: ACWJDWBHADJNTQ-OQKWZONESA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.91, ALogP 1.73, HBA 6, HBD 0, PSA 68.69, QED 0.68
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1
InChIKey: QURNXQBMNGUUHO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 503.94, ALogP 3.95, HBA 6, HBD 2, PSA 100.87, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1
InChIKey: UVJHXOMIDQIKET-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.39, ALogP 4.61, HBA 6, HBD 2, PSA 100.87, QED 0.37
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1
InChIKey: XQRYZSMUIDBFFU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.36, ALogP 2.31, HBA 7, HBD 2, PSA 106.22, QED 0.54
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1
InChIKey: HMRTVJXQCMHOFR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.4, ALogP 1.63, HBA 6, HBD 2, PSA 100.87, QED 0.66
Compound (SMILES): CN(C)CCCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: YZYPLNUVOXFRDU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.38, ALogP 2.34, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1
InChIKey: PKMLEZGRQYNIRE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.38, ALogP 2.7, HBA 7, HBD 2, PSA 106.22, QED 0.52
Compound (SMILES): Cc1cc(Cl)ccc1OC[C@@H](N)Cc1ccccc1
InChIKey: MZWIMEKAEZCVEK-HNNXBMFYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 275.78, ALogP 3.6, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): Cc1ccccc1OC[C@@H](N)Cc1ccccc1
InChIKey: ROEAIDOFHFWWDF-HNNXBMFYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 241.33, ALogP 2.94, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc3ccccc3c2)ccc1O
InChIKey: OAGVNDJNFSRJHP-JXMROGBWSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTPA after 20 mins by ELISA
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1
InChIKey: ZPEXGRAEJXKPDS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 484.9, ALogP 4.63, HBA 7, HBD 2, PSA 106.22, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1
InChIKey: FMPDOWUVELLXDM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.34, ALogP 5.28, HBA 7, HBD 2, PSA 106.22, QED 0.31
Compound (SMILES): CNCCCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: FMLZVNNWUXXOOH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.35, ALogP 1.99, HBA 5, HBD 3, PSA 83.36, QED 0.51
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1
InChIKey: FOPCMKRPHIRJHT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 498.93, ALogP 5.02, HBA 7, HBD 2, PSA 106.22, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)n1ccnn1
InChIKey: ZEXUOLZFDZCEIL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.94, ALogP 3.17, HBA 9, HBD 2, PSA 136.18, QED 0.34
Compound (SMILES): CNc1ccc(-c2nc3c(O)cccc3s2)cc1
InChIKey: IJBBUIGLTVTLJV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in brain homogenate of patient with Alzheimer's disease by gamma counting
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): CNc1ccc(-c2nc3cc(O)ccc3s2)cc1
InChIKey: FOHCYFXGWJQKQP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in brain homogenate of patient with Alzheimer's disease by gamma counting
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): CNc1ccc(-c2nc3cccc(O)c3s2)cc1
InChIKey: RARHTPWNVNEXEB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in brain homogenate of patient with Alzheimer's disease by gamma counting
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): Cc1cccc(C)c1OC[C@H](C)CN
InChIKey: IUZSMIWGQPHIGJ-SECBINFHSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 193.29, ALogP 2.28, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](C)CN
InChIKey: IUZSMIWGQPHIGJ-VIFPVBQESA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 193.29, ALogP 2.28, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cc1cccc(C)c1SC[C@H](N)c1ccccc1
InChIKey: GYWGQEQEHSQUQC-HNNXBMFYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 257.4, ALogP 4.1, HBA 2, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): Cc1cccc(C)c1SC[C@@H](N)c1ccccc1
InChIKey: GYWGQEQEHSQUQC-OAHLLOKOSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 257.4, ALogP 4.1, HBA 2, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): Cc1cccc(C)c1SC[C@H](C)CN
InChIKey: DKPRBIUBNMXBKY-SECBINFHSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 209.36, ALogP 2.99, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1cccc(C)c1SC[C@@H](C)CN
InChIKey: DKPRBIUBNMXBKY-VIFPVBQESA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 209.36, ALogP 2.99, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1cc(=O)c(O)c(CO)o1
InChIKey: NRHSKONRJVZHAX-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 156.14, ALogP 0.15, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OCDSUQYYFNWFDM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA assessed as NADH oxidation to NAD+ using 2-trans-dodecenoyl-CoA substrate by UV/visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.52, ALogP 3.78, HBA 3, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): O=C(N1CCOCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IIEQLQKYHTVUKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.48, ALogP 2.85, HBA 3, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1
InChIKey: IEMAPJFWPQVOQO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.43, ALogP 2.02, HBA 6, HBD 2, PSA 100.87, QED 0.64
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCn4cccc4)c(O)cc3c21
InChIKey: SREXPGCWXJHMHB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.93, ALogP 5.5, HBA 5, HBD 3, PSA 96.35, QED 0.22
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: WDBRYUHRFVVVLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 522.65, ALogP 5.28, HBA 6, HBD 1, PSA 71.74, QED 0.28
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: JCKHEWUNFQDEPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat brain membranes
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 506.65, ALogP 5.58, HBA 5, HBD 1, PSA 62.51, QED 0.29