lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)NCCOc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
InChIKey: GAWCCMHWAMQURK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.43, ALogP 2.37, HBA 6, HBD 2, PSA 112.28, QED 0.47
Compound (SMILES): C[C@H]1COCCN1c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: ITOKNBPWGKEKPE-ZDUSSCGKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 381.44, ALogP 2.3, HBA 6, HBD 2, PSA 96.45, QED 0.83
Compound (SMILES): O=C(N[C@H]1CC[C@H](N2CC(F)C2)CC1)c1cnc2cc(C3CC3)ncc2c1
InChIKey: XKUZPLRRSSZIFY-IYARVYRRSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.46, ALogP 3.2, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: OZFQTHHXRRYGDQ-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 619.09, ALogP 6.47, HBA 8, HBD 1, PSA 95.04, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]cnc3c2)Cn2nnnc2N1C
InChIKey: ALPNZULUJPWPKG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 0.91, HBA 7, HBD 2, PSA 104.62, QED 0.73
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCCNCCCN1CCOCC1
InChIKey: HVCGBSXQPSQAFS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 4802 nM (pChEMBL 5.320000171661377)
Descriptors: MW 383.56, ALogP 3.99, HBA 5, HBD 1, PSA 27.74, QED 0.7
Compound (SMILES): CCC(=O)N1CC(C)(C)N(Cc2ccccc2)c2ccccc21
InChIKey: LRYTULSIIIWYBH-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.43, ALogP 4.23, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OC[C@H]2C1
InChIKey: RSEWFMXCMHFDMS-CZUORRHYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.51, ALogP 4.62, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CC4CCOCC4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: YTGJXFMVMWXTCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.53, ALogP 4.27, HBA 7, HBD 0, PSA 69.21, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC(=O)CCC(=O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: BXGZHYQIHUJPKH-NZQKXSOJSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human SGC-7901 cells incubated for 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 28910 nM (pChEMBL 4.539999961853027)
Descriptors: MW 579.52, ALogP 2.38, HBA 12, HBD 1, PSA 186.13, QED 0.09
Compound (SMILES): COc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)CC2)c1
InChIKey: OPHAPZIKCGUXLJ-SFHVURJKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 428.5, ALogP 4.33, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCN1CCOCC1
InChIKey: VJQXIWLVJMDRGV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 312.44, ALogP 3.62, HBA 4, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C(C)C2CCOCC2)O3)cc1
InChIKey: VCVFNNINNOIMIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 501.69, ALogP 5.35, HBA 5, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): CC(C)N1C[C@H](NC(=O)N2Cc3ccccc3[C@@H]2C)[C@@H](C)C1
InChIKey: IMDMWQYWHACQHO-ZQIUZPCESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 3, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cc1cc(C)n(CCCC[C@H]2CO[C@@H](c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
InChIKey: RXERRFMVNHOERJ-HLTNAHAZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.59, ALogP 6.09, HBA 5, HBD 1, PSA 64.96, QED 0.33
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C23CC4CC(CC(C4)C2)C3)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: HSNAPQSIVZETPK-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 625.77, ALogP 9.8, HBA 7, HBD 0, PSA 83.95, QED 0.2
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4c(O)cccc43)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: NZCCELNTVTXIEC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 414.21, ALogP 2.75, HBA 7, HBD 2, PSA 116.7, QED 0.52
Compound (SMILES): N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccc([N+](=O)[O-])c1
InChIKey: AWTYFQJESBHIPF-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease by phenol red method
Measurement: IC50 = 98930 nM (pChEMBL 4)
Descriptors: MW 327.26, ALogP 0.19, HBA 7, HBD 3, PSA 167.9, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3cccnc3)cc2)c1OC
InChIKey: BNVUPTWLCPAJAP-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 537.58, ALogP 4.25, HBA 8, HBD 4, PSA 147.23, QED 0.25
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(F)c3)c2cc1C(N)=O
InChIKey: OTTZVFWUVPOMRH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 584.65, ALogP 5.45, HBA 8, HBD 3, PSA 133.39, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)OCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: VILCJZQENJKTHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.63, ALogP 4.37, HBA 9, HBD 2, PSA 96.78, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
InChIKey: SYSFJLSWEUVDHF-ROUUACIJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 443.5, ALogP 0.89, HBA 6, HBD 4, PSA 142.28, QED 0.4
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNS(C)(=O)=O
InChIKey: ATSRJSICZUBQJU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506, ALogP 4.08, HBA 6, HBD 3, PSA 113.08, QED 0.38
Compound (SMILES): c1ccc(CNCCC2CCNC(c3ccccc3)C2)cc1
InChIKey: FRTGDRZWKJSEQS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membranes assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 294.44, ALogP 3.91, HBA 2, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)Nc2ccccn2)c(Cl)cc1F
InChIKey: NYJLLRCXLMMGDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.79, ALogP 4.33, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CC(Nc1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)CC3)c2n1)c1cccc(F)c1
InChIKey: YULGUEUNAUSRLU-RTUCITHXSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.45, ALogP 3.07, HBA 6, HBD 3, PSA 91.55, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3nc(O)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: HFKNPWLMGOWKIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 408.48, ALogP 0.84, HBA 9, HBD 2, PSA 130.31, QED 0.76
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2C=CCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZALZJDUQZMQING-QJJAIXLWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to wild type FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 815.02, ALogP 7.57, HBA 11, HBD 0, PSA 114.46, QED 0.09
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C(C)C)CC3)c2n1
InChIKey: YAZUGADDKIIJOC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 405.55, ALogP 1.69, HBA 8, HBD 2, PSA 105.3, QED 0.58
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)C=C(CF)OC(N)=N1
InChIKey: ZQFLRWYEGRWKEH-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 397.33, ALogP 3.08, HBA 6, HBD 2, PSA 94.53, QED 0.76
Compound (SMILES): CCCCc1cc2ccccc2nc1N
InChIKey: IHTBKVYBYWJXII-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 200.28, ALogP 3.16, HBA 2, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
InChIKey: DRWCQAUIQXYCLK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.56, ALogP 4.71, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: SJLAAMAKAKHNLF-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.43, ALogP 2.58, HBA 7, HBD 1, PSA 102.82, QED 0.54
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: OBVTUIVRKYLAAI-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.48, ALogP 4.74, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): O=C1NC2(CCN(C(=O)c3ccccc3)CC2)N=C1c1ccc(Br)cc1
InChIKey: RBOPPFXFXGEDNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 412.29, ALogP 3, HBA 3, HBD 1, PSA 61.77, QED 0.82
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PHIUHBOJEMIHQZ-XFWRWKLISA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE expressed in insect cells by fondaparinux assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2078.08
Compound (SMILES): S=c1n(CN2CCN(Cn3nc(Cn4cc(-c5ccccc5)nn4)n(-c4ccccc4)c3=S)CC2)nc(Cn2cc(-c3ccccc3)nn2)n1-c1ccccc1
InChIKey: JNJGJADWNMBMAR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using chromogenic substrate (Ac-PLG-[2-mercapto-4-methyl-pentanoyl]-LG-OC2H5) incubated for 60 mins by colorimetric assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 778.98, ALogP 5.97, HBA 16, HBD 0, PSA 113.4, QED 0.14
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: XHZYZBBELANBFU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant Wee1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 489.58, ALogP 3.07, HBA 10, HBD 2, PSA 110.33, QED 0.33
Compound (SMILES): COCCOCOc1c(OC(C)=O)cc(C(=O)O[C@@H]2Cc3c(OC(C)=O)cc(OC(C)=O)cc3O[C@@H]2c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIKey: MGVMVJJGEAFVES-FZNHDDJXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of cGAMP-STING signaling pathway in human THP-1 cells assessed as increase in ISRE activation by measuring luciferase activation in presence of cGAMP by luciferase reporter gene assay
Measurement: EC50 = 997 nM (pChEMBL 6)
Descriptors: MW 840.74, ALogP 4.06, HBA 20, HBD 0, PSA 247.32, QED 0.09
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1cc(I)c(Br)cc1O
InChIKey: SOPWLEVFHSWSKJ-ZZXKWVIFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 10.98 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.04, ALogP 4.79, HBA 2, HBD 1, PSA 37.3, QED 0.42
Compound (SMILES): O=C(Cc1csc(NS(=O)(=O)C2CC2)n1)Nc1cccc(Cl)c1
InChIKey: PFIDURKXYPJRLN-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.87, ALogP 2.88, HBA 5, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CCC1CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: QIUNPJREZURMGC-RFNIIBAYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 461.61, ALogP 4.14, HBA 5, HBD 3, PSA 96.27, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: BNMDYIGEWXWOOI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.29, ALogP 2.22, HBA 4, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): CCCCOc1ccc(CCC(=O)N2CCN(c3ccc(O)cn3)CC2)cc1
InChIKey: YSCNKXDDPMRZQX-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.49, ALogP 3.25, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ccccc2)cc1
InChIKey: BFPIOTHCNQDBNL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin)
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.25, ALogP 3.21, HBA 3, HBD 1, PSA 55.17, QED 0.65
Compound (SMILES): O=C(O)COc1ccc(-c2cc(O)c(SCCc3ccccc3)c(=O)o2)cc1
InChIKey: ZWVMLEVADZPJBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.44, ALogP 3.81, HBA 6, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(CCCCCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: SAEPQRZIUGNGGW-JCVMJVTQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.62, ALogP 6.81, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): CN(C)CCCNc1ccc(Nc2cc3ncn(-c4c(Cl)cccc4Cl)c(=O)c3cn2)cc1
InChIKey: WICVPHAWJHCOIM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.4, ALogP 5.19, HBA 7, HBD 2, PSA 75.08, QED 0.34
Compound (SMILES): Cn1c(NC2CCN(CCc3ccc(-c4nc(C(=O)O)no4)cc3)CC2)nc2ccccc21
InChIKey: MPAQRIMBDHBVDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.51, ALogP 3.44, HBA 8, HBD 2, PSA 109.31, QED 0.44
Compound (SMILES): CCC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)OC)cc4)nc32)CC1
InChIKey: VCEUOPAWORNCKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.57, ALogP 3.08, HBA 9, HBD 1, PSA 114.71, QED 0.58
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)[nH]2)cc1
InChIKey: JYDTUYVUVDEFQE-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 62510 nM (pChEMBL 4.199999809265137)
Descriptors: MW 415.45, ALogP 5.85, HBA 4, HBD 2, PSA 109.12, QED 0.29
Compound (SMILES): CCC1(O)CCN(C(=O)c2cc(C)ccc2-c2ccncc2)CC1
InChIKey: MSEFNJNSFDKEEK-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 324.42, ALogP 3.43, HBA 3, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CCO)C4)c2C#N)c1F
InChIKey: LDKFPSOZPITNMS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 449.49, ALogP 2.71, HBA 7, HBD 2, PSA 103.41, QED 0.6
Compound (SMILES): CC(C)N1CC2C(C1)C2c1nnc(-c2nn(C(C)C)c3ccccc23)o1.O=C(O)C(=O)O
InChIKey: NXAGTNRLPFLAHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.72, HBA 6, HBD 0, PSA 59.98, QED 0.72
Compound (SMILES): O=C(NCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)c1ccc(Cl)cc1
InChIKey: BWICGQRKKZANRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 32910 nM (pChEMBL 4.480000019073486)
Descriptors: MW 505.36, ALogP 5.34, HBA 6, HBD 1, PSA 90.02, QED 0.34
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1OC
InChIKey: LINADDGAJUVTDP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 508.6, ALogP 3.18, HBA 10, HBD 1, PSA 101.82, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)C(Cl)Cl
InChIKey: XQBMBDPFTGWKLX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human recombinant PDHK1 using KKKYHGHSMSDPGVSYRT as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma-32P]-ATP based scintillation counting analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.25, ALogP 3.66, HBA 7, HBD 0, PSA 80.29, QED 0.27
Compound (SMILES): CCCCNc1cc2c(nc(CCCC)n2Cc2ccccc2)c(N)n1
InChIKey: WHERYBKKMGQKJO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.5, ALogP 4.62, HBA 5, HBD 2, PSA 68.76, QED 0.55
Compound (SMILES): CC(C)n1nc(C(=O)NC2C3CN(Cc4ccccc4)CC32)c2ccccc21
InChIKey: DYQMXVLMJHADRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.49, ALogP 3.48, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): CCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
InChIKey: WQTKNBPCJKRYPA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of human wild type CXCR3
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 603.6, ALogP 5.81, HBA 8, HBD 0, PSA 99.44, QED 0.2
Compound (SMILES): CC(C)OCCCC(=O)c1n[nH]cc1NC(=O)c1ccccc1
InChIKey: MOIBIGCMAZZHIQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 315.37, ALogP 3.05, HBA 4, HBD 2, PSA 84.08, QED 0.58
Compound (SMILES): O=C(CN=C=S)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: BPXUTNBNQQJGBQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human recombinant tissue transglutaminase expressed in Escherichia coli using Cbz-Glu-(gamma-p-nitrophenylester)Gly (AL5) as substrate assessed as substrate hydrolysis by measuring KI incubated for 20 mins by colorimetric analysis
Measurement: Ki = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.48, ALogP 1.98, HBA 4, HBD 0, PSA 52.98, QED 0.58
Compound (SMILES): CC(C)[C@@H]1[C@@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12
InChIKey: LUTMDLOYQQVPTF-YPAWHYETSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins in presence of haloperidol
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 305.47, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC(=O)O[C@H]1CCC[C@@]2(C)C1=CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WQHGTBBZLJSFLR-AJQSKXSLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 95060.48 nM (pChEMBL 4.019999980926514)
Descriptors: MW 344.45, ALogP 3.63, HBA 4, HBD 0, PSA 60.44, QED 0.68
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(C4CCCCC4)c(-c4c(Cl)ccc5[nH]ncc45)c3C)C2)C1
InChIKey: SCJXPAVGHNHVEO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 6 hrs by MSD assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.01, ALogP 5.79, HBA 4, HBD 1, PSA 66.81, QED 0.5
Compound (SMILES): C#CCSc1nc(Sc2nnnn2-c2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: PFBWGSSOYLFQJE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 491.99, ALogP 3.78, HBA 11, HBD 0, PSA 100.09, QED 0.15
Compound (SMILES): NC1CCCN(c2nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]2)C1
InChIKey: MTCVTFIHWHTWAS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.41, ALogP 2.85, HBA 7, HBD 2, PSA 96.61, QED 0.7
Compound (SMILES): Fc1cccc(F)c1-c1ccncc1CN1C(c2ccco2)=NOC1c1ccccc1
InChIKey: DRUSGINQBXCFTA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 417.42, ALogP 5.51, HBA 5, HBD 0, PSA 50.86, QED 0.43
Compound (SMILES): Cc1ccc(-c2ncc3c(=O)n(CC4(O)CCN(C(=O)C[C@H](C)n5cccn5)CC4)cnn23)cc1
InChIKey: CSJWULTZZLZNMC-IBGZPJMESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.55, ALogP 2.07, HBA 9, HBD 1, PSA 110.55, QED 0.46
Compound (SMILES): Cc1cc(F)ncc1N(C)C(=O)c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIKey: VUPIIHSYRDZCSU-ZWKOTPCHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST using ART(mK)QTARKSTGGKAPRKQLAGGK-biotin as substrate incubated for 15 mins
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 353.44, ALogP 3.66, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: LKNRZDFYJMFQIM-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 381.48, ALogP 3.64, HBA 8, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): CC(C)(C)COCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: UOILAQATIAPDMP-BYNSBNAKSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of human GBA2 over-expressed in HEK293T cells using 4-methylumbeliferone as substrate incubated for 1 hrs by FluoPol-ABPP assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 319.44, ALogP -0.02, HBA 6, HBD 4, PSA 93.39, QED 0.47
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3)C2)cc1
InChIKey: SCDHFURRXQERLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 316.7 nM (pChEMBL 6.5)
Descriptors: MW 391.5, ALogP 4, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1N=[N+]=[N-]
InChIKey: IIMCQUSCHBBGLE-XONGFMGISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 23120.65 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.46, ALogP 3.92, HBA 5, HBD 0, PSA 109.2, QED 0.31
Compound (SMILES): Cc1nc2cc(-c3cc(C(C)(C)O)ccc3Oc3ccc(F)cc3F)ccc2[nH]c1=O
InChIKey: ZBIVJRRCETYKLB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 422.43, ALogP 5.2, HBA 4, HBD 2, PSA 75.21, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KFHFGKRZUBZDEO-OFRFHDCUSA-N
Target: Cytotoxic T-lymphocyte protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P16410
Assay: Binding affinity to recombinant human CTLA4 assessed as binding constant at 150 to 200 micromol/L measured for 600 sec bio-layer interferometry assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1918.18
Compound (SMILES): CON(C)C(=O)c1sc(-c2ccccc2O)nc1O
InChIKey: UFNWXHVCAXKDMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 280.31, ALogP 1.85, HBA 6, HBD 2, PSA 82.89, QED 0.84
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(CCCN1CCOCC1)Cc1cccc(C(=O)OC)c1
InChIKey: YXQXTVHRCQZZAN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 572.75, ALogP 4.91, HBA 9, HBD 1, PSA 98.74, QED 0.21
Compound (SMILES): CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(N2CCNCC2)c1
InChIKey: ZMCWXOFYJNAJIR-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.47, ALogP 1.98, HBA 5, HBD 3, PSA 83.28, QED 0.74
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnc(NC(=O)[C@H]2C[C@H](Cl)C2)c1
InChIKey: QLGFITMILZNZCU-SHTZXODSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 449.89, ALogP 3.92, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCCCCO)OC(=O)CCCCCCCCCCC
InChIKey: AKBJOKOMFSRNPE-CZNDPXEESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 659.03, ALogP 8.01, HBA 8, HBD 3, PSA 127.95, QED 0.05
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)C[C@H](C2CCOCC2)O3)cc1
InChIKey: KTUUNRBNZNVZPP-JUERFOTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.64, ALogP 4.71, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): CC(Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: FQZKDZIINPUTOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 396.46, ALogP 1.48, HBA 7, HBD 4, PSA 151.57, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n([C@@H]5C=CCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: LZTPSBCGWGMOMP-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 526.65, ALogP 3.59, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@H](Cc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HVYZKGMSMITJFV-ZOIKUAMBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 590.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 374.52, ALogP 5.33, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)CN(C)C
InChIKey: XADQZSIZCUNNDK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 590.73, ALogP 3.67, HBA 10, HBD 1, PSA 125.04, QED 0.21
Compound (SMILES): C[C@H](C(=O)NC1Cc2ccccc2C1)c1ccccc1
InChIKey: PNYZYESHOBUXRB-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGluR7 expressed in CHO cells expressing CRE-Luc reporter gene assessed as reduction in forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin stimulation and measured after 5 hrs by luminescence based Steady glo assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 265.36, ALogP 3.07, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: XOVXEGAZAJVMDI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.56, ALogP 4.93, HBA 7, HBD 1, PSA 87.5, QED 0.52
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(c4)ncn5C)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: NKVZWTXEIRYGIH-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 6 hrs by MSD assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 526.04, ALogP 5.6, HBA 6, HBD 1, PSA 84.63, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc32)cc1
InChIKey: ZCGIMJFQLSQTEB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 470.54, ALogP 2.63, HBA 9, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(C)CCN(CC)CC)OC(=O)CCCCCCCCCCC
InChIKey: OOZIGXPCTOAGJL-UWGUOLQLSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 686.1, ALogP 8.58, HBA 8, HBD 2, PSA 110.96, QED 0.05
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: NXYMZBKRTGAUGQ-NLMZKZONSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 630.63, ALogP -2.2, HBA 13, HBD 7, PSA 235.66, QED 0.13
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)CCO)cc1
InChIKey: CNGIFXJOIFIXBT-NBVRZTHBSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.47, ALogP 2.72, HBA 4, HBD 1, PSA 47.02, QED 0.65
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(CCO)CC1
InChIKey: HLMGEAGTAXWLDI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 615.78, ALogP 3.32, HBA 10, HBD 2, PSA 130.05, QED 0.21
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3)CC2)nc(N2CCCC2)n1
InChIKey: UURILWWMYYNAGX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 351.45, ALogP 2.35, HBA 5, HBD 0, PSA 52.57, QED 0.85
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(CNc4ccc(F)cc4)nn3)cc12
InChIKey: GJCGOFDWDIVOQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.9, ALogP 5.5, HBA 6, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1Cc1cccc(Cn2c(-c3cccc(OS(=O)(=O)[O-])c3)nc3ccccc3c2=O)c1.[Na+].[Na+]
InChIKey: RAZKYJOXHQDUCU-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 738.76, ALogP 4.9, HBA 12, HBD 2, PSA 196.98, QED 0.18
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCOCC3)n2)c1
InChIKey: VADXZGARHQDAFW-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 436.56, ALogP 2.87, HBA 8, HBD 2, PSA 88.34, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2[nH]c(Cc3ccc(C(=O)O)o3)nc2C(N)=O)cc1
InChIKey: QVRZXZHIFZTREK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 410.43, ALogP 2.94, HBA 5, HBD 4, PSA 151.31, QED 0.49
Compound (SMILES): Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4ccc(F)cc4)CC3)nc12
InChIKey: XXASSOIFBDGGSR-ZIKNSQGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.32, ALogP 6.23, HBA 3, HBD 1, PSA 36.36, QED 0.53
Compound (SMILES): CCN1CCN(Cc2cccc3ccccc23)[C@H](CCO)C1
InChIKey: FDUWKETXXFSWBN-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to sigma 1 receptor expressed in guinea pig brain
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 298.43, ALogP 2.73, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cc1c(-c2cnc3c(c2)CNCC3)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIKey: DODCZIVTLKVTEW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 468.63, ALogP 5.57, HBA 6, HBD 2, PSA 70.9, QED 0.36
Compound (SMILES): Oc1cc2ccc1Oc1ccc(cc1)CCc1ccc(c(O)c1)Oc1ccc(cc1)CC2
InChIKey: XBYUENLTLHTMGB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA S94A
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 424.5, ALogP 6.57, HBA 4, HBD 2, PSA 58.92, QED 0.34