lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1F
InChIKey: VFXGJBMGVJCVPD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)cc1F
InChIKey: VDMPFMWHJRGPBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cccc3ccccc23)NC1=O
InChIKey: ITLYXDNRBUUVNH-DUQWPARQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: ADGBJGBZINGZOT-DUQWPARQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KZPMZJUWJIEYBH-DUQWPARQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HOTGVXAUSA-N
Target: Protein mono-ADP-ribosyltransferase PARP16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Y8
Assay: Inhibition of full length recombinant human His6-tagged PARP16 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-NZQKXSOJSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): CCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: CFMJBMZVLYGUOI-LBNVMWSVSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.61, ALogP 6.3, HBA 5, HBD 1, PSA 70.14, QED 0.31
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: OBJZAQZWSSSART-BHDXBOSCSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.66, ALogP 6.74, HBA 5, HBD 1, PSA 70.14, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GIQXKAXWRLHLDD-VYACWCJYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VP16 tagged-VDR-LBD after 16 hrs by luciferase reporter gene based transcription assay
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 552.71, ALogP 3.42, HBA 7, HBD 5, PSA 153.75, QED 0.3
Compound (SMILES): Cc1ccc(C(C)(C)O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIKey: QLTCKDVHRJIRHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 by GTP-gamma-S binding assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.49, ALogP 3.98, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: MFEYEMJHPUUNEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 346.32, ALogP 1.32, HBA 6, HBD 2, PSA 144.76, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GKFZCIMPMVFMLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 291.33, ALogP 1.17, HBA 4, HBD 3, PSA 115.28, QED 0.74
Compound (SMILES): Nc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AEQGYCNJSFFQEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 306.35, ALogP 1.56, HBA 4, HBD 4, PSA 127.31, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: OAXQSXKAAXUOFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 420.45, ALogP 2.66, HBA 5, HBD 3, PSA 130.72, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1
InChIKey: WQBFMGOWUXIOSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 438.44, ALogP 2.8, HBA 5, HBD 3, PSA 130.72, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: ZALMFWQHIQUZOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 454.9, ALogP 3.31, HBA 5, HBD 3, PSA 130.72, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
InChIKey: UTFZXISYQYPAEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 499.35, ALogP 3.42, HBA 5, HBD 3, PSA 130.72, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1
InChIKey: YIBCANYWXNDXHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 465.45, ALogP 2.57, HBA 7, HBD 3, PSA 173.86, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: AETBZXKNLNTEJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 434.48, ALogP 2.97, HBA 5, HBD 3, PSA 130.72, QED 0.58
Compound (SMILES): COc1ccc2c(c1)/C(=N/c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: IVZDIJOFMITBFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 450.48, ALogP 2.67, HBA 6, HBD 3, PSA 139.95, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
InChIKey: MKXLSNNZIAXFSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 514.36, ALogP 3.81, HBA 5, HBD 4, PSA 142.75, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1
InChIKey: ZZGZXKHCFDTMJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 480.46, ALogP 2.96, HBA 7, HBD 4, PSA 185.89, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: UQUWAROTJVYLFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 449.49, ALogP 3.36, HBA 5, HBD 4, PSA 142.75, QED 0.48
Compound (SMILES): COc1ccc2c(c1)/C(=N/c1ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: RLFZXDWPWMEAQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 465.49, ALogP 3.06, HBA 6, HBD 4, PSA 151.98, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: XKAQRWFXAWNZKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to recombinant 5-HT1B receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 3744 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.58, ALogP 5.44, HBA 5, HBD 0, PSA 37.71, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: WMPOYDYTKCFORM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to recombinant 5-HT1B receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 455.6, ALogP 5.83, HBA 5, HBD 0, PSA 37.71, QED 0.31
Compound (SMILES): Cl.O=C(CCCCN1CCN(c2ccccc2O)CC1)n1c2ccccc2c2ccccc21
InChIKey: HOTMQGRIKYVWCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to recombinant 5-HT2B receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 427.55, ALogP 5.13, HBA 5, HBD 1, PSA 48.71, QED 0.43
Compound (SMILES): Cl.O=C(CCCCCN1CCN(c2ccccc2O)CC1)n1c2ccccc2c2ccccc21
InChIKey: OGPCEZKIXQTBRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to recombinant 5-HT1A receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 441.58, ALogP 5.52, HBA 5, HBD 1, PSA 48.71, QED 0.38
Compound (SMILES): CN1CCCN(Cc2ccc(CN)cc2)CC1
InChIKey: AQLZGQUKWNQYPH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His tagged human PRMT6 expressed in Sf9 cells using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 233.36, ALogP 1.28, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4o3)cc2)[nH]1)C(C)C
InChIKey: QKFUCROVTLGTAV-VOIOCNMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A in HCV genotype 4a assessed as reduction in viral replication by cell based replicon assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 778.91, ALogP 6.97, HBA 9, HBD 4, PSA 187.78, QED 0.11
Compound (SMILES): COCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC
InChIKey: ZXNSGRMQSJUSGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD19
Assay: Inhibition of NEK9 (unknown origin) assessed as dissociation constant
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.41, ALogP 1.89, HBA 10, HBD 1, PSA 123.09, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(CC#Cc2ccnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)CC1
InChIKey: YLOHWEBOWAAUCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 621.67, ALogP 4.51, HBA 8, HBD 1, PSA 113.96, QED 0.3
Compound (SMILES): COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BBRINJUWZRLWKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 627.69, ALogP 3.31, HBA 8, HBD 1, PSA 121.8, QED 0.31
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)cc12
InChIKey: RJVXWJADDFXFIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 15 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 265.31, ALogP 3.51, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): N=C(N)NC(=N)N/C(=N/O)c1nonc1N
InChIKey: QDFLGWBZRQJVTM-UHFFFAOYSA-N
Target: Pleckstrin homology domain-containing family A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB21
Assay: Antagonist activity at human Tapp1-PH domain (180 to 305 residues) assessed as reduction in PI(3,4)P2/Tapp1-PH interaction after 30 mins by competitive SPR analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.19, ALogP -2.2, HBA 8, HBD 7, PSA 195.31, QED 0.12
Compound (SMILES): N=C(N/C(=N/O)c1nonc1N)N1CCCN=C1N
InChIKey: XZALCVQZUCMEJE-UHFFFAOYSA-N
Target: Pleckstrin homology domain-containing family A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB21
Assay: Antagonist activity at human Tapp1-PH domain (180 to 305 residues) assessed as reduction in PI(3,4)P2/Tapp1-PH interaction after 30 mins by competitive SPR analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.25, ALogP -1.67, HBA 9, HBD 5, PSA 175.03, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2cccc(C(=O)NO)c2)cc1
InChIKey: GGOMUUCAQVUHPY-WOJGMQOQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 by fluorimetry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.36, ALogP 1.64, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): CN(/N=C/c1cccc(C(=O)NO)c1)C(=O)c1ccc(N(C)C)cc1
InChIKey: XGKPUBHBZZHFGK-XDHOZWIPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 by fluorimetry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.38, ALogP 1.98, HBA 5, HBD 2, PSA 85.24, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)NO)cc2)cc1
InChIKey: HHDICTUTXIOTBC-WOJGMQOQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 by fluorimetry
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 326.36, ALogP 1.64, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): CN(/N=C/c1ccc(C(=O)NO)cc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: YOJNZHSNJLHVML-XDHOZWIPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 by fluorimetry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.38, ALogP 1.98, HBA 5, HBD 2, PSA 85.24, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: YBJMRJLHXVKOOB-XDHOZWIPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 by fluorimetry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.38, ALogP 2.03, HBA 5, HBD 3, PSA 94.03, QED 0.44
Compound (SMILES): C/C(=N\N(C)C(=O)c1ccc(N(C)C)cc1)c1ccc(C(=O)NO)cc1
InChIKey: JCTMSWPCFNKFGT-DEDYPNTBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 by fluorimetry
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 354.41, ALogP 2.37, HBA 5, HBD 2, PSA 85.24, QED 0.49
Compound (SMILES): CSc1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
InChIKey: LNAPKMDXHWIJOO-UXXRCYHCSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as glucagon stimulated glycogen content after 3 hrs by colorimetric GOD method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.39, ALogP -0.3, HBA 8, HBD 4, PSA 111.74, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4cc(O)ccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NIISQLDYQPIYIM-UYTYNIKBSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of glycogen phosphorylase in human hepatocytes assessed as glucagon stimulated glycogen content after 3 hrs by colorimetric GOD method
Measurement: IC50 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 361.35, ALogP -0.16, HBA 8, HBD 5, PSA 131.97, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3cc4ccccc4c4ccccc34)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CVSJVTYANOYZHD-QMCAAQAGSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of glycogen phosphorylase in Wistar rat hepatocytes assessed as decrease in glucagon stimulated glucose release after 3 hrs by glucose oxidase method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 1.29, HBA 7, HBD 4, PSA 111.74, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4c(c3)OCO4)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PABJJEAAACZXBV-UXXRCYHCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 339.3, ALogP -1.29, HBA 9, HBD 4, PSA 130.2, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@]2(CC(c3ccc4c(c3)OCCO4)=NO2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AVDNKXXKSPSFFF-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 353.33, ALogP -1.25, HBA 9, HBD 4, PSA 130.2, QED 0.52
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccc(CO)cc3)cccc12
InChIKey: WULUTTPQLCZADQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins by kinase-glo luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 2.18, HBA 6, HBD 1, PSA 75.8, QED 0.79
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccsc3)cccc12
InChIKey: VVPZQPLKOPNVER-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IQQYNQGXQCQOIG-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 557.6, ALogP 0.7, HBA 6, HBD 4, PSA 159.06, QED 0.36
Compound (SMILES): NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXGIXGFYQQZLSO-CMOCDZPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 593.58, ALogP 0.95, HBA 6, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): NC(=O)[C@H]1CC(F)(F)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OXGIXGFYQQZLSO-KJJMTIBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 593.58, ALogP 0.95, HBA 6, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1
InChIKey: NAJMQZHVNVHXHN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 329.36, ALogP 2.69, HBA 5, HBD 2, PSA 93.79, QED 0.6
Compound (SMILES): Cc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: GEINGBVACAIPDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1ccc2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: QGUBRXNQBNBOAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 347.42, ALogP 1.63, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: OBMWWAPUDDHSLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 361.45, ALogP 1.94, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): COc1cccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: HUMSEJOWKKKARF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c1
InChIKey: JHLOCZWRSOITNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2nc(S)n(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: KTVPCPAJKQDVRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c1OC
InChIKey: LHTKXTFMQQIZQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 393.45, ALogP 1.34, HBA 8, HBD 2, PSA 113.51, QED 0.51
Compound (SMILES): COc1cc2c(=O)n(-c3ccc(S(N)(=O)=O)cc3)c(S)nc2c(OC)c1OC
InChIKey: HXFUVTWNRPNMFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 423.47, ALogP 1.35, HBA 9, HBD 2, PSA 122.74, QED 0.47
Compound (SMILES): O=C(O)Cc1cnc(Nc2n[nH]c3ccc(-c4ncccc4Cl)cc23)s1
InChIKey: WEPHZUOLCWCEHY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.84, ALogP 4.11, HBA 6, HBD 3, PSA 103.79, QED 0.48
Compound (SMILES): Nc1n[nH]c2ccn(-c3ccccc3Cl)c(=O)c12
InChIKey: ACWHNYGRRGBSEA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 260.68, ALogP 1.95, HBA 4, HBD 2, PSA 76.7, QED 0.7
Compound (SMILES): Cn1ccc(-c2cn(-c3ccccc3Cl)c(=O)c3c(N)n[nH]c23)n1
InChIKey: TXDFVBXSSUKLQD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 340.77, ALogP 2.35, HBA 6, HBD 2, PSA 94.52, QED 0.59
Compound (SMILES): Nc1n[nH]c2c(-c3ccccn3)cn(-c3ccccc3Cl)c(=O)c12
InChIKey: URUGDNWDUVDOCQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 337.77, ALogP 3.01, HBA 5, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccccc2)c2[nH]nc(N)c2c1=O
InChIKey: FGZMDFJRULIMAF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 316.36, ALogP 3.27, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: VVMMTCDXQMWVBF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 320.36, ALogP 2, HBA 6, HBD 2, PSA 94.52, QED 0.59
Compound (SMILES): CC(C)C(C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: NIBPOBGOGLVDMA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 300.37, ALogP 1.92, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CCC(C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: QBJJOQKBNNXVHH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 286.34, ALogP 1.68, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)Cn1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: YODALXHGNBZTIN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 286.34, ALogP 1.36, HBA 6, HBD 2, PSA 94.52, QED 0.76
Compound (SMILES): CCC(C(C)C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: KJKQUZPNTWUXMZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 314.39, ALogP 2.31, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)C(C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IL-23-induced luciferase gene expression after 24 hrs
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-ZDUSSCGKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IL-23-induced luciferase gene expression after 24 hrs
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): CC(C)[C@@H](C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-CYBMUJFWSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IL-23-induced luciferase gene expression after 24 hrs
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: NIBPOBGOGLVDMA-VIFPVBQESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IL-23-induced luciferase gene expression after 24 hrs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.37, ALogP 1.92, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(N3CCOCC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: QUFKDMKRCKTXPY-LBPRGKRZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IL-23-induced luciferase gene expression after 24 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.47, ALogP 1.76, HBA 8, HBD 2, PSA 106.99, QED 0.71
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(C3CCOCC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: FIEMEGHBBJADPG-LBPRGKRZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IL-23-induced luciferase gene expression after 24 hrs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.48, ALogP 2.82, HBA 7, HBD 2, PSA 103.75, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(N3CCS(=O)(=O)CC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: YUYFNYPOTZWGKF-LBPRGKRZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IL-23-induced luciferase gene expression after 24 hrs
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 433.54, ALogP 1.16, HBA 9, HBD 2, PSA 131.9, QED 0.63
Compound (SMILES): CC(C)[C@@H](C)n1cc(-c2cc(C(C)(C)O)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: MUDVASGRHKWSTJ-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation preincubated for 5 mins followed by GM-CSF stimulation for 15 to 60 mins by flow cytometry analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.45, ALogP 2.15, HBA 7, HBD 3, PSA 114.75, QED 0.66
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: RJTCPQUWULEEAK-GEWUYGHSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.56, ALogP 3.43, HBA 6, HBD 3, PSA 96.25, QED 0.39
Compound (SMILES): O=C(Cn1ncccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: URLFNGRPGJRFPI-YZUZCNPQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): O=C(Cn1cnccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: URTFFBLBZSMIET-YZUZCNPQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): O=C(Cn1cccnc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: NLXXAPYWQLPUAG-QZNHQXDQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCCC5)c(OC)cc34)c(F)c2)c1O
InChIKey: LJSAOZBYSGZILH-FNTLCPBMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 162.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 627.72, ALogP 7.02, HBA 8, HBD 3, PSA 117.54, QED 0.06
Compound (SMILES): O=c1cc(Cl)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: XATVGNRTOUJFHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 412.92, ALogP 4.08, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): O=C(Cn1ccccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: HSUZTUCBYOJAHK-SGIRGMQISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.51, ALogP 2.88, HBA 5, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)n1ncccc1=O
InChIKey: PBXGYXYBIGMVQD-KBABAZTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.52, ALogP 2.84, HBA 6, HBD 3, PSA 96.25, QED 0.53
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)n1ncccc1=O
InChIKey: KJQNVVRQSWUQHQ-WWTKIRLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.51, ALogP 2.23, HBA 7, HBD 3, PSA 109.14, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2cccc(=O)n21
InChIKey: OZXUSBILVIKYQB-GEMTWJNPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.55, ALogP 3.37, HBA 5, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC
InChIKey: ORRNXRYWGDUDOG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by DiscoverX KINOMEscan assay
Measurement: IC50 = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.57, ALogP 4.59, HBA 6, HBD 3, PSA 101.58, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1
InChIKey: HWPGRFRXZNLZEX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 581.68, ALogP 4.07, HBA 8, HBD 4, PSA 126.2, QED 0.28
Compound (SMILES): COc1cc(CN2CCN(C(=O)NCc3ccc(C(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3C)CC2)cc(OC)c1
InChIKey: GKUYUWKWQGAJPA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 609.73, ALogP 4.68, HBA 8, HBD 2, PSA 104.2, QED 0.31
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: XLKQPUKMAZZKTF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader method
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 490.61, ALogP 3.41, HBA 8, HBD 3, PSA 97.1, QED 0.44
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: HRENYLUIHAWKOD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader method
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 504.64, ALogP 3.8, HBA 8, HBD 3, PSA 97.1, QED 0.4
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: UUHHPKDLEFNZAP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.66, ALogP 4.19, HBA 8, HBD 3, PSA 97.1, QED 0.37
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: PBYCSFCOYVZDBM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 532.69, ALogP 4.58, HBA 8, HBD 3, PSA 97.1, QED 0.33
Compound (SMILES): COc1cc(CN2CCN(CCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: IGOVDAPJIXBKMU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader method
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.66, ALogP 4.02, HBA 8, HBD 1, PSA 75.1, QED 0.43
Compound (SMILES): COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: FWHCOVUYSHAHBM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader method
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 532.69, ALogP 4.41, HBA 8, HBD 1, PSA 75.1, QED 0.39
Compound (SMILES): COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: JMDBRPIWAAFYSL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader method
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 546.72, ALogP 4.8, HBA 8, HBD 1, PSA 75.1, QED 0.35
Compound (SMILES): COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: DRWATOKSPFWENI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate-reader method
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 560.74, ALogP 5.19, HBA 8, HBD 1, PSA 75.1, QED 0.31
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nnco2)cc1
InChIKey: IMTICVASEJSMDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.58, ALogP 5.11, HBA 9, HBD 0, PSA 82.1, QED 0.23
Compound (SMILES): Cn1cccc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: BLGOAHHKRXNKKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D2 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.55, ALogP 4.4, HBA 7, HBD 0, PSA 48.11, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(-c3nnc(SCCCN4CCOC(c5ccc(C(F)(F)F)cc5)C4)n3C)cc2)no1
InChIKey: CRCNNTYVVVULMG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.6, ALogP 5.42, HBA 9, HBD 0, PSA 82.1, QED 0.22
Compound (SMILES): Cc1ccc(C2CN(CCCSc3nnc(-c4ccc(-c5noc(C)n5)cc4)n3C)CCO2)cc1
InChIKey: WQOCUOYKDKZARU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG potassium channel by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 490.63, ALogP 4.7, HBA 9, HBD 0, PSA 82.1, QED 0.26
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCCCC1
InChIKey: SNOYXNAOKVYMSM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells after 90 mins by [35S]-GTPgamma S assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.59, ALogP 5.44, HBA 6, HBD 0, PSA 43.18, QED 0.4