lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: OBRQLJITIRIMLQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIKey: DQDILNDNGZRYFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A receptor (unknown origin) assessed as dissociation constant at 100 nM by Grating-coupled interferometry
Measurement: Kd = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 289.34, ALogP 2.67, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIKey: XNULRSOGWPFPBL-REWPJTCUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV nsp14
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.91, ALogP 5.26, HBA 4, HBD 1, PSA 76.69, QED 0.74
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 178.38 nM (pChEMBL 6.75)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Ibogaine from human alpha3beta4 nAChRs expressed in HEK293 cells assessed as inhibition constant incubated for 2 hrs by scintillation counter analysis
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: Ki = 9.635 nM (pChEMBL 8.020000457763672)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 519.91, ALogP 3.42, HBA 6, HBD 2, PSA 96.33, QED 0.5
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PDKKUZJALFQAFX-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 513.91, ALogP 2.92, HBA 7, HBD 2, PSA 122.63, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: OBRQLJITIRIMLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN-1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIKey: DQDILNDNGZRYFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to A2A receptor (unknown origin) assessed as dissociation constant at 1000 nM by Grating-coupled interferometry
Measurement: Kd = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 289.34, ALogP 2.67, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2517.97 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: DRUGMATRIX: Melanocortin MC3 radioligand binding (ligand: [125I] NDP-alpha-MSH)
Measurement: IC50 = 3395 nM (pChEMBL 5.46999979019165)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 519.91, ALogP 3.42, HBA 6, HBD 2, PSA 96.33, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin) incubated for 12 to 16 hrs by FP competition assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: OBRQLJITIRIMLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1100.27 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: DRUGMATRIX: Melanocortin MC3 radioligand binding (ligand: [125I] NDP-alpha-MSH)
Measurement: Ki = 2963 nM (pChEMBL 5.53000020980835)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey: IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal HSP90alpha (unknown origin) ATPase activity incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 9.89 nM (pChEMBL 8.010000228881836)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12
InChIKey: AQRLDDAFYYAIJP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1184.95 nM (pChEMBL 5.929999828338623)
Descriptors: MW 376.44, ALogP 3.18, HBA 3, HBD 1, PSA 63.13, QED 0.76
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: DRUGMATRIX: Melanocortin MC5 radioligand binding (ligand: [125I] NDP-alpha-MSH)
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: DRUGMATRIX: Melanocortin MC5 radioligand binding (ligand: [125I] NDP-alpha-MSH)
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 3568 nM (pChEMBL 5.449999809265137)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1457, 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: DRUGMATRIX: Protein Tyrosine Kinase, EGF Receptor enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 3216 nM (pChEMBL 5.489999771118164)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: IC50 = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-IBXSQZDTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at recombinant alpha3beta4 nAChR in HEK293 cells by voltage-clamp based electrophysiological method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR in HEK293 cells by voltage-clamp based electrophysiological method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChRs expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced Ca+2 influx incubated for 5 mins by FLIPR analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CC[N@@](C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]Ibogaine from human alpha3beta4 nAChRs expressed in HEK293 cells assessed as inhibition constant incubated for 2 hrs by scintillation counter analysis
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: DXEIVYGUSNQVQA-UTKZUKDTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.47, ALogP 3.78, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): O=C1Nc2ccc(-n3cncn3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: WOAVNQWAOKKNOV-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.34, ALogP 3.16, HBA 6, HBD 2, PSA 98.14, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1)C(=S)SSC(=S)N(CC)Cc1ccccc1
InChIKey: LHVXHXIGDKZIBU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 420.69, ALogP 5.98, HBA 4, HBD 0, PSA 6.48, QED 0.42
Compound (SMILES): S=C(SSC(=S)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIKey: RXSZRGMRAQEECZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.66, ALogP 5.05, HBA 4, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCCc1ccccc1
InChIKey: NIGQJHUEVLJHRJ-VLGQDORFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 451.52, ALogP 3.45, HBA 6, HBD 0, PSA 89.98, QED 0.41
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C(=O)N1C(=O)CCCc1ccccc1
InChIKey: KROHCDCVAGGBSF-WMTVXVAQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 465.55, ALogP 3.84, HBA 6, HBD 0, PSA 89.98, QED 0.37
Compound (SMILES): C=CCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O
InChIKey: URZCVJJZSUHTQX-NEPJUHHUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 279.34, ALogP 1.84, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): C=CCCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O
InChIKey: CKWXNKGISRYRSO-OLZOCXBDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 293.36, ALogP 2.23, HBA 4, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): Cc1cc2oc(=O)c(Cc3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2cc1C
InChIKey: DYDUFLRXXWEPTB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 392.41, ALogP 4.14, HBA 6, HBD 2, PSA 100.88, QED 0.5
Compound (SMILES): O=c1oc2c3c(ccc2c(O)c1Cc1cccc2ccccc12)CCCC3
InChIKey: QBNGRDQEQKAJRX-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 356.42, ALogP 5.12, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccc(C(F)(F)F)cc2)(C(F)(F)F)O1
InChIKey: OZDOALOAQBDLFY-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 452.74, ALogP 5.11, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C1Nc2ccc(-c3ncc[nH]3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: DWZVMPOKZGECQV-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 434.35, ALogP 3.97, HBA 4, HBD 3, PSA 96.11, QED 0.54
Compound (SMILES): S=C(SSC(=S)N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1
InChIKey: OMUDMACDVNKSCN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 500.82, ALogP 6.85, HBA 4, HBD 0, PSA 6.48, QED 0.33
Compound (SMILES): CCN(CC)C(=S)CSC(=S)N(CC)CC
InChIKey: CNCIYWYBJUTHQW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.51, ALogP 3.02, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): S=C(CSC(=S)N1CCOCC1)N1CCOCC1
InChIKey: YVXPQSDJFWPICX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 306.48, ALogP 1, HBA 5, HBD 0, PSA 24.94, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N1C(=O)CCCc1ccccc1
InChIKey: KKPHFVJYRUNQQU-VJFOWDLASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 513.59, ALogP 4.72, HBA 6, HBD 0, PSA 89.98, QED 0.29
Compound (SMILES): C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIKey: YVOHUYLNINAICN-KNQAVFIVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.51, ALogP 3.95, HBA 4, HBD 0, PSA 63.68, QED 0.44
Compound (SMILES): C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: RGKPNOXROOKWJX-AEFFLSMTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.45, ALogP 3.28, HBA 4, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): COc1cc2oc(=O)c(Cc3c(O)c4cc(OC)c(OC)cc4oc3=O)c(O)c2cc1OC
InChIKey: QBPJMTXRFMJGAJ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.4, ALogP 2.94, HBA 10, HBD 2, PSA 137.8, QED 0.42
Compound (SMILES): CCC1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21
InChIKey: WNPJVICRCZZELS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 2255 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.79, ALogP 4.9, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CC(C)C1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21
InChIKey: GUQFSODZHDWFSC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 5031 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.81, ALogP 5.14, HBA 4, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): CC(C)c1ccc(C(=O)NCC2(C(F)(F)F)OC(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: UDAIVTJWMNDIHV-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 1869 nM (pChEMBL 5.730000019073486)
Descriptors: MW 426.82, ALogP 5.21, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccc(-c3ccccc3)cc2)(C(F)(F)F)O1
InChIKey: BOLJPJHAQUWCBM-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.84, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): O=C1Nc2ccc(N3CCCC3=O)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: YVGGYHZIJCVOIE-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 451.38, ALogP 3.7, HBA 4, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): O=C1Nc2ccc(N3CCOC3=O)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: HTQWMIDJYLWWKA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.35, ALogP 3.53, HBA 5, HBD 2, PSA 96.97, QED 0.69
Compound (SMILES): S=C(SSC(=S)N1CCSCC1)N1CCSCC1
InChIKey: PJJXATNEHBOAAJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-maltose binding protein
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.65, ALogP 3.04, HBA 6, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): CN1CCN(C(=S)SSC(=S)N2CCN(C)CC2)CC1
InChIKey: OOBDBFPYJXJEHC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.6, ALogP 1.43, HBA 6, HBD 0, PSA 12.96, QED 0.47
Compound (SMILES): CN(C)C(=S)SC(=S)N(C)C
InChIKey: REQPQFUJGGOFQL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 208.38, ALogP 1.41, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): CN(C)C(=S)SC(=S)N1CCOCC1
InChIKey: CWOLIIXBWRRZPE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 250.41, ALogP 1.18, HBA 4, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: JAGXXIJCMPVOFC-GCJKJVERSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CNC1=O
InChIKey: NQDBXDDVKPOLEB-DYVFJYSZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.37, ALogP 2.57, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=c1oc2c3c(ccc2c(O)c1Cc1c(O)c2ccc4c(c2oc1=O)CCCC4)CCCC3
InChIKey: JPIJTYZBTQWJKI-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 444.48, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): C1CN(SSN2CCOCC2)CCO1
InChIKey: HLBZWYXLQJQBKU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.36, ALogP 0.86, HBA 6, HBD 0, PSA 24.94, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC2(C(F)(F)F)OC(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: IVQZACOKIZTUKX-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.83, ALogP 3.49, HBA 5, HBD 2, PSA 101.57, QED 0.72
Compound (SMILES): O=C(NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21)Nc1ccc(F)cc1
InChIKey: BJJLMCGAKMRHBT-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 417.75, ALogP 4.62, HBA 3, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): C1CCN(SSN2CCCCC2)CC1
InChIKey: FAEFMMUOKVKFBE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 232.42, ALogP 3.17, HBA 4, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CCN(CC)SSN(CC)CC
InChIKey: REOGMQUIPSUVSU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.4, ALogP 2.88, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): C[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIKey: XLBHDIYWMSFKIS-OFNKIYASSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.54, ALogP 4.34, HBA 4, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
InChIKey: DLPTXAHVYPPGPQ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.35, ALogP 3.52, HBA 6, HBD 2, PSA 100.88, QED 0.53
Compound (SMILES): Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc2c1C
InChIKey: YBMLSPDMGFNSQM-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 392.41, ALogP 4.14, HBA 6, HBD 2, PSA 100.88, QED 0.5
Compound (SMILES): O=c1oc2c3c(ccc2c(O)c1Cc1ccc2ccccc2c1)CCCC3
InChIKey: KNKZVMSSULFNJW-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 356.42, ALogP 5.12, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCC1(C2CC2)OC(=O)Nc2ccc(Cl)cc21
InChIKey: RRABGJAXSNNCQT-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 1414 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.8, ALogP 4.9, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: UYWRUEVDNQJADG-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.73, ALogP 4.23, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN1C(=O)CCC1=O
InChIKey: SQSHBJWLWQSASB-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-maltose binding protein
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 371.57, ALogP 6.28, HBA 2, HBD 0, PSA 37.38, QED 0.19
Compound (SMILES): COc1cccc2oc(=O)c(Cc3c(O)c4c(OC)cccc4oc3=O)c(O)c12
InChIKey: QPGNBIKZCZLZOF-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 396.35, ALogP 2.92, HBA 8, HBD 2, PSA 119.34, QED 0.51
Compound (SMILES): O=c1oc2c3c(ccc2c(O)c1Cc1ccccc1)CCCC3
InChIKey: AGXYLUCTDKGDGR-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 306.36, ALogP 3.97, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1oc2ccc3c(c2c(O)c1Cc1cccc2ccccc12)CCCC3
InChIKey: RTNKJVPYENADGO-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 356.42, ALogP 5.12, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): O=c1oc2ccc3c(c2c(O)c1Cc1ccc2ccccc2c1)CCCC3
InChIKey: PTINTNGGKFMJLC-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 356.42, ALogP 5.12, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): O=c1oc2ccc3c(c2c(O)c1Cc1ccccc1)CCCC3
InChIKey: VVGMGNIOZFKXQQ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 306.36, ALogP 3.97, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCC1(c2ccccc2)OC(=O)Nc2ccc(Cl)cc21
InChIKey: JZSZQUFZQQVHGY-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.83, ALogP 5.53, HBA 4, HBD 2, PSA 76.66, QED 0.57
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)O)C1=O
InChIKey: AIKFRNBMIWBTQF-SFYZADRCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 197.23, ALogP 0.32, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIKey: PXQRUGFCIMQGGP-RLWLMLJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 455.55, ALogP 4.84, HBA 4, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): COc1ccc2oc(=O)c(Cc3c(O)c4cc(OC)ccc4oc3=O)c(O)c2c1
InChIKey: VISBUWIQAVVPBB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.35, ALogP 2.92, HBA 8, HBD 2, PSA 119.34, QED 0.51
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1cccc2ccccc12
InChIKey: PRHLSJVWKOFWSE-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 302.33, ALogP 4.24, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1ccc2ccccc2c1
InChIKey: UHCUHNQBQRRJOC-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 302.33, ALogP 4.24, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: FLWGBLAHZZXWDD-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 368.29, ALogP 3.58, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C1Nc2ccc(-c3ccccc3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: DMQCTPMXNCRRFN-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 444.38, ALogP 5.24, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): C[C@@H](OC(=O)CCc1ccccc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
InChIKey: CTJHECFOTWAHFR-XLIONFOSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.46, ALogP 3.17, HBA 4, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1ccccc1
InChIKey: AEIVRFFWQSJCAR-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 252.27, ALogP 3.09, HBA 3, HBD 1, PSA 50.44, QED 0.71