lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CCC(=O)[C@@H]2CCC1CCOC1=O
InChIKey: VYGRJLSEKZYMAS-VFVAGYGPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 350.46, ALogP 3.29, HBA 5, HBD 0, PSA 69.67, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CCC(C)[C@@H]2CCC1CCOC1=O
InChIKey: ZRFBDZGXQIKFNC-XPXCCGEHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF receptor using [3H]PAF as radioligand in rabbit platelets
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 350.5, ALogP 4.36, HBA 4, HBD 0, PSA 52.6, QED 0.71
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc(N)cc3)CCc3ccccc32)c1
InChIKey: JDBHHHUDLJMWDY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.6, ALogP 4.47, HBA 4, HBD 5, PSA 128.59, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)NC2CCc3ccccc3N(Cc3cccc(NC(=O)NC(C)C)c3)C2=O)cc1
InChIKey: XWTYUJLKVVCJPX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 515.61, ALogP 4.89, HBA 4, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc(-c4ccccc4)cc3)CCc3ccccc32)c1
InChIKey: NLRXBDBZJLGUQJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 561.69, ALogP 6.55, HBA 3, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc(N(C)C)cc3)CCc3ccccc32)c1
InChIKey: NNFDWIIGXONORP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 528.66, ALogP 4.95, HBA 4, HBD 4, PSA 105.81, QED 0.35
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)O)C1CCCn2c(/C=C/C3CCNCC3)nnc21
InChIKey: XIUUVOUXDREGQI-JLYSBYLFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 516.62, ALogP 0.86, HBA 8, HBD 4, PSA 155.31, QED 0.36
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2C[C@@H](O)C1N2C
InChIKey: MDCYMBSNGHLBLC-GLWUULTISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.33, ALogP 1.45, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2[C@@H](O)CC1N2C
InChIKey: UCMSEZDYTMJIBW-RUXDESIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 1.45, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(N[C@@H](CNC(=O)C1CCCn2c(CCC3CCNCC3)nnc21)C(=O)O)OCc1ccccc1
InChIKey: NJHGFLNQVAIERE-ANYOKISRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of thrombin-induced human gel-filtered platelet aggregation
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 498.58, ALogP 1.58, HBA 8, HBD 4, PSA 147.47, QED 0.39
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): Oc1cccc(CC(O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: GJYBBFYCFSQQJJ-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 311.43, ALogP 3.18, HBA 3, HBD 2, PSA 43.7, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(C)[nH]c2n(CCC)c1=O
InChIKey: HWMDCOLXJWHQCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 250.3, ALogP 1.01, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Cl)c2)C2CCNCC2)c1
InChIKey: YVQFPSIMOIWTLC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.92, ALogP 4.12, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: BYJJCFXPBUDXKH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.39, ALogP 2.93, HBA 8, HBD 1, PSA 107.48, QED 0.53
Compound (SMILES): N[C@@H](Cc1cc(O)no1)C(=O)O
InChIKey: PEHXWVXZPICGAV-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Concentration which causes 50% reduction in receptor binding affinity against Ionotropic glutamate receptor ionotropic kainate using [3H]-kainic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 172.14, ALogP -0.67, HBA 5, HBD 3, PSA 109.58, QED 0.56
Compound (SMILES): COc1ccccc1C(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: YFYUEDBDPOAUSC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.38, ALogP 3.02, HBA 7, HBD 1, PSA 90.41, QED 0.71
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)Oc1ccccc1
InChIKey: CSYLEHSOUHZAFC-KYCCWORLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 571.57, ALogP 6.75, HBA 4, HBD 0, PSA 55.84, QED 0.29
Compound (SMILES): NS(=O)(=O)c1nc2ccc(N3C(=O)c4cccnc4C3=O)cc2s1
InChIKey: LTOXHEYDPJRTGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.38, ALogP 1.14, HBA 7, HBD 1, PSA 123.32, QED 0.68
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1
InChIKey: NJTRIIAWECXRRV-PNRFPLAFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 569.6, ALogP 6.32, HBA 3, HBD 0, PSA 46.61, QED 0.3
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccccc1Cl)C1CCNCC1
InChIKey: QRSRJIUBJHILGQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 494.86, ALogP 5.54, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: NIIGXDSCJHJWSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.29, ALogP 5.62, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): NC1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): OC1C(O)C2N=C(Nc3ccccc3)OC2C1O
InChIKey: KKMTTWOORXFHAR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity was determined against almonds Beta-glucosidase
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 250.25, ALogP -0.68, HBA 6, HBD 4, PSA 94.31, QED 0.53
Compound (SMILES): Cn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VQNBVFSWJQHISD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): Cn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)OC3CCCC3NC(=O)c3ccc(O)cc3)cc2O)n1
InChIKey: SGCYOAAMNDQWOT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): CC1Cc2c(ccc3ccccc23)OC1=O
InChIKey: SUHVASRTABOVSV-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 212.25, ALogP 2.94, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(C(=O)O)ccc3ccccc23)c(O)c1)c1ccc(O)cc1
InChIKey: CTBULQFIIOEIHV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 556.53, ALogP 2.81, HBA 9, HBD 6, PSA 182.49, QED 0.15
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C2OC(=O)c3cccc(O)c32)c(O)c1)c1ccc(O)cc1
InChIKey: RHPDVSROMSAMDQ-WOVMLBJDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 534.52, ALogP 2.48, HBA 10, HBD 6, PSA 174.65, QED 0.27
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(Cc2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: JKBLKEZCQDCPCX-UIDYPRJRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 536.54, ALogP 2.51, HBA 9, HBD 7, PSA 185.65, QED 0.22
Compound (SMILES): CC(C)=CCCC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: VYOHOVAKDQFNDT-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 330.41, ALogP 3.48, HBA 5, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC#N)Cc2ccco2)cc1OC
InChIKey: FAQXODALVVHLBU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.4, ALogP 2.4, HBA 6, HBD 0, PSA 92.77, QED 0.73
Compound (SMILES): C[C@H]1C[C@H]1C1=N[C@H](/C=C\CCCc2ccccc2)CS1
InChIKey: DSLWRWARKTUFIZ-SXZGDUGYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested for inhibitory activity against tubulin polymerization
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.46, ALogP 4.74, HBA 2, HBD 0, PSA 12.36, QED 0.54
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1cccc([N+](=O)[O-])c1
InChIKey: HVHMIAZHRRGKLG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 370.35, ALogP 2.92, HBA 8, HBD 1, PSA 124.32, QED 0.42
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cn(C)cn1
InChIKey: WQOMNVLBWYNNQA-XFAQZLOPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 595.62, ALogP 4.68, HBA 6, HBD 0, PSA 81.5, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCN2C(=O)c3cccnc3C2=O)s1
InChIKey: OSICGNXFPBDFRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 382.38, ALogP -0.79, HBA 9, HBD 2, PSA 165.31, QED 0.5
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonistic activity against stimulation of GTP (gamma) 35 S binding by glutamate in membranes from CHO cells expressing human mGluR2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): O=C(COc1cc(F)cc(C(F)(F)F)c1)N(Cc1cccc(Cl)c1)C1CCNCC1
InChIKey: YCMQWLNVCKPVCD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.86, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(COc1cc(F)cc(F)c1)N(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: JIRPCGSGAFSCJQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.27, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(c2ccc(Cl)c(Cl)c2)C2CCNCC2)c1
InChIKey: PNZBIKULWBRCFZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.34, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)Nc2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YOIICKDIATWVAT-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 521.48, ALogP 1.68, HBA 9, HBD 7, PSA 194.52, QED 0.22
Compound (SMILES): O=C(NC1CCCC1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OVJZHEDXGAPGDA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 507.5, ALogP 3.31, HBA 8, HBD 6, PSA 173.62, QED 0.25
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)C2CCCC[C@@H]2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VQRRRZBHTMCDDO-VOIIDZAXSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 540.57, ALogP 2.58, HBA 9, HBD 6, PSA 182.49, QED 0.23
Compound (SMILES): Cn1c(=O)c2c(nc(C(F)(F)F)n2C)n(C)c1=O
InChIKey: GAQUXLIKHSGSGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 262.19, ALogP -0.01, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): O=C(Nc1nccs1)c1ccccc1
InChIKey: SCQBDADQAVXTMZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Cc1c(C(N)C(=O)O)ccc(C(=O)O)c1O
InChIKey: RISZHZAENDJETH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for functional response of human metabotropic glutamate receptor mGluR1-alpha expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 225.2, ALogP 0.48, HBA 4, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)ccc1C(N)C(=O)O
InChIKey: SGIKDIUCJAUSRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 209.2, ALogP 0.78, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): O=C(Nc1cccnc1C(=O)Nc1nccs1)c1ccccc1F
InChIKey: ADMIVCZHWAYXLT-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.36, ALogP 3.18, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): O=C(Nc1cccnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: BOMLSFCDGFXWEI-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.37, ALogP 3.04, HBA 5, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): NC1C(O)C(O)C(O)C1(O)CO
InChIKey: FFHSAAAKCQFNFB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibitory activity was determined against baker's yeast Alpha-Glucosidase
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 179.17, ALogP -3.87, HBA 6, HBD 6, PSA 127.17, QED 0.24
Compound (SMILES): N[C@@]1(C(=O)O)CSC2C1[C@H]2C(=O)O
InChIKey: QBHIOYZCUZBIEN-RSWQVWFLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=C(COc1cc(Cl)cc(Cl)c1)N(Cc1cccc(Cl)c1)C1CCNCC1
InChIKey: YARGTUMTNIPBSX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.76, ALogP 4.81, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1[N+](=O)[O-]
InChIKey: MFVSCMSTIWNIIV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 370.35, ALogP 2.92, HBA 8, HBD 1, PSA 124.32, QED 0.42
Compound (SMILES): Cc1ccc(O)c(/N=N/c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-CCEZHUSRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 220.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): CCN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: QLWQXUNYTZTCEO-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 621.65, ALogP 6, HBA 5, HBD 0, PSA 74.76, QED 0.29
Compound (SMILES): O=C(COc1cc(Cl)cc(Cl)c1)N(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: QROSISYERPCHRH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.18, ALogP 5.46, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(COc1cc(F)cc(C(F)(F)F)c1)N(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: GNWAPQBJWVCZQD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.27, ALogP 5.32, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1cc(Cl)cc(Cl)c1)C1CCNCC1
InChIKey: WUKHFHAHDAHXMD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.28, ALogP 6.2, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccc(F)c(Br)c1
InChIKey: ITABIKMNLCVNIZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.24, ALogP 3.91, HBA 6, HBD 1, PSA 81.18, QED 0.65
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: KPJDEGAKXAUVAC-GWQXNCQPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 2.44, HBA 9, HBD 6, PSA 182.49, QED 0.19
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c2c(=O)c3c(C(=O)O)cccc3oc2c1)c1ccc(O)cc1
InChIKey: YTBZBUKSRRHOIR-ROPPNANJSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.51, ALogP 2.76, HBA 9, HBD 5, PSA 175.4, QED 0.19
Compound (SMILES): COC(=O)[C@H](CP(=O)(OC)c1ccccc1)NC(=O)OCc1ccccc1
InChIKey: KSCTWFNVFQFHTE-OIGLVOGNSA-N
Target: Kynureninase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16719
Assay: Compound was evaluated for its binding affinity against kynureninase isolated from Pseudomonas fluorescence
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.36, ALogP 2.7, HBA 6, HBD 1, PSA 90.93, QED 0.55
Compound (SMILES): COC(=O)C(=O)NCC(=O)O
InChIKey: SDXQWITYGOFRJF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 catalytic domain (181-426) by FRET assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 161.11, ALogP -1.64, HBA 4, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: IKFMCZJWBBXODH-MJBXVCDLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.48, ALogP 0.08, HBA 5, HBD 5, PSA 136.63, QED 0.35
Compound (SMILES): Cc1ccc(NCCC[C@H](N)C(=O)O)c([N+](=O)[O-])c1
InChIKey: RKSOKQAQNICPDA-VIFPVBQESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.29, ALogP 1.51, HBA 5, HBD 3, PSA 118.49, QED 0.39
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1
InChIKey: IDYKIRFVJVFVPN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 489.48, ALogP 3.53, HBA 7, HBD 4, PSA 150.23, QED 0.29
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: AOKOQPGMOAIBCE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 505.48, ALogP 3.24, HBA 8, HBD 5, PSA 170.46, QED 0.24
Compound (SMILES): Cc1cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c(O)cccc1C(=O)O
InChIKey: CFVUHXVVZNXZMC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.53, ALogP 4.15, HBA 7, HBD 4, PSA 150.23, QED 0.27
Compound (SMILES): OC(Cc1ccc(Br)cc1)CN1CCN(c2ccccc2)CC1
InChIKey: LLFKSJJIEKGMLU-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 375.31, ALogP 3.17, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): O=C1CCc2c(ccc3ccccc23)O1
InChIKey: ISFPDBUKMJDAJH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC3/NcoR2 by fluorescence polarization assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): Cc1cccc(CN(C(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)c1
InChIKey: RAERUCXTDYOQNG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.45, ALogP 5.19, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: LVVOUDOWZDIZFR-ROUUACIJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for its inhibitory activity against calpain isolated from Streptomyces griseus (SC488)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.41, ALogP 1.55, HBA 4, HBD 2, PSA 81.08, QED 0.87
Compound (SMILES): CC(C)c1ncc(Cc2ccccc2)nc1O
InChIKey: CZUORGWXUVRUMV-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was tested for its inhibitory activity against calpain isolated from Streptomyces species
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 228.29, ALogP 2.9, HBA 3, HBD 1, PSA 46.01, QED 0.88
Compound (SMILES): O=C(OC[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: BHTTVKSUOKJDOR-OSGDARACSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand at a concentration of 1000 nM
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 542.53, ALogP 6.48, HBA 4, HBD 0, PSA 52.6, QED 0.25
Compound (SMILES): NS(=O)(=O)c1nnc(N2C(=O)c3cccnc3C2=O)s1
InChIKey: ABZUQTACHNXKQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 311.3, ALogP -0.62, HBA 8, HBD 1, PSA 136.21, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)cc1Cl
InChIKey: HYAWAADXAWDZTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.82, ALogP -0.17, HBA 7, HBD 2, PSA 170.59, QED 0.65
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cccc(Cl)c1)C1CCNCC1
InChIKey: GZMWGGMRTQFVDM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.86, ALogP 5.54, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)c(Cl)c1Cl
InChIKey: LPDIMBQYYZPCHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.27, ALogP 0.48, HBA 7, HBD 2, PSA 170.59, QED 0.64
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2[nH]ccc2c1
InChIKey: UQMQSJFZKTWCCK-MFWMSMGNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 630.66, ALogP 6.42, HBA 4, HBD 1, PSA 79.47, QED 0.23
Compound (SMILES): COc1cccc(C(=O)Oc2cccnc2C(=O)Nc2nccs2)c1[N+](=O)[O-]
InChIKey: GTCTVMDIYBZXHI-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 400.37, ALogP 2.93, HBA 9, HBD 1, PSA 133.55, QED 0.38
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1I
InChIKey: SPHRAVWTCSZJDM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 451.25, ALogP 3.61, HBA 6, HBD 1, PSA 81.18, QED 0.48
Compound (SMILES): OC(Cc1cccc(Br)c1)CN1CCN(c2ccccc2)CC1
InChIKey: BHBJSXWPIOTVGL-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 375.31, ALogP 3.17, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O
InChIKey: LMBBENJQZLAAHZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 364.33, ALogP 2.31, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O
InChIKey: HRXUMICJYDPMMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 338.29, ALogP 1.66, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C)C(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: AMVCYHOEVISGQB-IPYPFGDCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.48, ALogP -0.59, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): Clc1cccc(N2CCN(CCCCN3CC4CCCN4C3)CC2)c1
InChIKey: HBNTXNSLNZMDEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membrane
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 362.95, ALogP 2.98, HBA 4, HBD 0, PSA 12.96, QED 0.72
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc3c2CCC3(C)C)CC1)=C\C(=O)O
InChIKey: WFMNSSJQXRDLTP-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing human Retinoid X receptor RXR-alpha
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 366.55, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C1Cc2c(ccc3ccccc23)O1
InChIKey: KVLORZFYGDNPIQ-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 184.19, ALogP 2.3, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C1CCCc2c1ccc1ccccc21
InChIKey: KBARGPSSEIXDQU-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 196.25, ALogP 3.36, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): O=C(Nc1nccs1)c1ncccc1OC(=O)C1CCCCC1
InChIKey: MLHUZNTWTGOAHV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.4, ALogP 3.28, HBA 6, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): Cc1cccc(CN(C(=O)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)c1
InChIKey: AHZXIVAPVSBKAL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.47, ALogP 5.75, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Fc1ccc(N(CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)cc1
InChIKey: FGBCKWDHROIUKV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.43, ALogP 6.05, HBA 2, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccc(F)cc1
InChIKey: IHEOTGQDVWNBKA-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.34, ALogP 3.15, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ncccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NLWKGWFBMYWDIT-BDPMCISCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 535.51, ALogP 1.83, HBA 10, HBD 6, PSA 195.38, QED 0.19
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)C2CCCC[C@H]2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VQRRRZBHTMCDDO-MIFVJVCISA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 540.57, ALogP 2.58, HBA 9, HBD 6, PSA 182.49, QED 0.23
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: FRFLNGYWZCTYKA-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 325.35, ALogP 3.01, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XFWDWTNIJAGIEH-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 699.84 nM (pChEMBL 6.159999847412109)
Descriptors: MW 652.62, ALogP 5.52, HBA 7, HBD 0, PSA 117.9, QED 0.22
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WJKSMIKOFOWSCB-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 799.83 nM (pChEMBL 6.099999904632568)
Descriptors: MW 652.62, ALogP 5.52, HBA 7, HBD 0, PSA 117.9, QED 0.22
Compound (SMILES): [O-][S+]1CC2(CCN(CC[C@H](COCc3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: CBMMNOSYXCNURZ-YAYCPNDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand at a concentration of 1000 nM
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.55, ALogP 6.84, HBA 3, HBD 0, PSA 35.53, QED 0.3
Compound (SMILES): Cn1c(=O)c2c(nc(C3CCC3)n2C)n(C)c1=O
InChIKey: PUAYLKAZZLFDAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 248.29, ALogP 0.24, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2C)n(C)c1=O
InChIKey: YRLRORFORQUTKS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 273.09, ALogP -0.27, HBA 6, HBD 0, PSA 61.82, QED 0.62
Compound (SMILES): C[C@](N)(Cn1c(=O)[nH]oc1=O)C(=O)O
InChIKey: OQUSXOXYJDOZQS-LURJTMIESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.15, ALogP -2.07, HBA 6, HBD 3, PSA 131.32, QED 0.52
Compound (SMILES): CC(C)(N)CCP(=O)(O)O
InChIKey: OZGZYJKBOIMCOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 167.14, ALogP 0.29, HBA 2, HBD 3, PSA 83.55, QED 0.53
Compound (SMILES): CN(C)CCOc1ccc2c(c1)/C(=N/O)c1ccccc1-2
InChIKey: BRVZFBJTPVBXGO-ISLYRVAYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 1, PSA 45.06, QED 0.59
Compound (SMILES): CC(C)=CC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: HXMWBPFAEQPIPD-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 303.34, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): C/C=C(\C)C(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: QRBGTXXRRJHTFP-YCRREMRBSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 303.34, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): Cc1csc(NC(=O)CNC(=O)[C@@H]2CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)n1
InChIKey: YNBIMLIGLBRWOV-OTWHNJEPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 568.7, ALogP 1.81, HBA 9, HBD 5, PSA 179.06, QED 0.24
Compound (SMILES): CNC(=O)[C@@H]1Cc2cn(c3ccccc23)CCCCO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: URNHVXGRPYRYOM-DYXWJJEUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.56, ALogP 1.76, HBA 6, HBD 4, PSA 121.69, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CC3CCCCN3C2)CC1
InChIKey: QCRFQNCVBRGOHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat cerebral cortex membrane
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 372.56, ALogP 2.73, HBA 5, HBD 0, PSA 22.19, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2-c2ccccc2)c1Br
InChIKey: XEAVSGOYZRKLQG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for binding affinity against Endothelin A receptor
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.29, ALogP 4.27, HBA 5, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: QIUJEIYANWQBLO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCCCC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: DHOLBFBACGNETG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 319.39, ALogP 3.28, HBA 6, HBD 1, PSA 81.18, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: PXPFFSRMMODNKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 305.36, ALogP 2.74, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): O=C1CCc2c(ccc3ccccc23)S1
InChIKey: HYPFEVZIYSXWAP-UHFFFAOYSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: In vitro inhibition of sirtuin 2 was evaluated using yeast whole cell lysates
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.29, ALogP 3.4, HBA 2, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1cccc(F)c1
InChIKey: SHXAAGAIWUDRGY-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 343.34, ALogP 3.15, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): O=C(Oc1cccnc1C(=O)Nc1nccs1)c1ccccc1F
InChIKey: AADMROXYKNDAFH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.34, ALogP 3.15, HBA 6, HBD 1, PSA 81.18, QED 0.74