lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) expressed in rat RH7777 cells assessed as increase in intracellular calcium level measured every 3.42 secs for 70 secs by Fura-2-AM dye based fluorescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(SC(F)(F)F)cc2[n+]1[O-]
InChIKey: IRJROIRFULTGIX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.28, ALogP 2.15, HBA 6, HBD 1, PSA 113.17, QED 0.3
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O
InChIKey: NPDPTVOAXHIGFY-XHVHYUDBSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Binding affinity to human monomeric CD69 receptor expressed in Escherichia coli by equilibrium dialysis
Measurement: Kd = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 830.79, ALogP -9.17, HBA 21, HBD 14, PSA 383.31, QED 0.08
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZHKSBEBKWSIVCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A expressed in CHOKI cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccccc1
InChIKey: FUNLPOKPIPLUBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A expressed in CHOKI cells
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 373.52, ALogP 3.04, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: RGLCSVSNNAHOSL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.38, ALogP 3.83, HBA 6, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): O=C1CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIKey: WNVWLPPJRMIRBG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP D130V mutant using varying ATP levels in presence of saturating levels of microtubule by Lineweaver-Burke plot
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 291.27, ALogP 4.26, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c1
InChIKey: WZFZJBLMKXXFQH-VAWYXSNFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIKey: ROSLASNGQXLYNJ-SDNWHVSQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)c1
InChIKey: YJLRQUGTWVZNRR-OUKQBFOZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc4ccccc4c3)nc3ccccc3c2=O)cc1
InChIKey: BZHUTPPIGZFJFB-MHWRWJLKSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.45, ALogP 5.41, HBA 4, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): COc1ccc2cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccc(C(=O)O)cc3)ccc2c1
InChIKey: RWASLWQKJGIXES-VIZOYTHASA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 448.48, ALogP 5.42, HBA 5, HBD 1, PSA 81.42, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1
InChIKey: RXTLLNBJPBKVHH-SAPNQHFASA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.45, ALogP 5.41, HBA 4, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): Oc1ccc2cc(-c3ccc(Cc4ccncc4)cc3)ccc2c1
InChIKey: OCQPVXWUPNNJIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsome
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 311.38, ALogP 5.2, HBA 2, HBD 1, PSA 33.12, QED 0.56
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KZUDZUZMYZXWMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation at Gal4 fused PPARgamma LBD (unknown origin) expressed in African green monkey COS7 cells after 42 hrs by luciferase assay
Measurement: EC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 370.45, ALogP 5.4, HBA 3, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)CCC2
InChIKey: WMBHFEGLMDPHMG-LCYFTJDESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal 6-His tagged recombinant PDGFRbeta Kinase domain (unknown origin) expressed in baculovirus expression system incubated for 30 mins in the presence of [33p]-ATP by scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.36, ALogP 3.18, HBA 3, HBD 3, PSA 99.26, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1-c1ccccc1
InChIKey: DLFPOODQJJMTHD-OUKQBFOZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat recombinant GLuR1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 325.37, ALogP 3.95, HBA 4, HBD 0, PSA 47.78, QED 0.57
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 FITC-geldanamycin binding to recombinant human full-length C-terminal His-tagged HSP90alpha N-terminal domain (1 to 732 residues) expressed in Escherichia coli after 1 hr by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.53, ALogP 3.12, HBA 5, HBD 2, PSA 67.25, QED 0.81
Compound (SMILES): c1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: PBMOMMUCOYVEFZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 306.41, ALogP 3.75, HBA 3, HBD 0, PSA 19.62, QED 0.73
Compound (SMILES): COc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: YCWVGXHIBUBRER-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: SARQYPUTTRFHLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1Cl
InChIKey: BAUZWUSZPXPFMT-JOCHJYFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.84, ALogP 5.4, HBA 4, HBD 1, PSA 76.69, QED 0.61
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2cccnc2)nc2ccc(I)cc2c1=O
InChIKey: CDEPFBOADPQNNG-DHZHZOJOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.29, ALogP 4.56, HBA 5, HBD 0, PSA 57.01, QED 0.4
Compound (SMILES): CCOC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: IXOXZCSVVMIYCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 379.25, ALogP 3.65, HBA 6, HBD 1, PSA 82.51, QED 0.7
Compound (SMILES): FC(F)CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: WDONHKNAYNXFMH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 400.47, ALogP 4.78, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): CCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: XPJMTJRBFHPHRB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: SPOINIWQULRMHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: SABMFDYGMZQFQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: PFNUVBPVMKJIAZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: OBRQLJITIRIMLQ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): OCCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: GZHZMFFLSDMMTQ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by TR-FRET assay
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 280.33, ALogP 2.49, HBA 5, HBD 2, PSA 70.93, QED 0.7
Compound (SMILES): CNc1cc(-c2cc3cnccc3c(NCCCO)n2)ccn1
InChIKey: WZOQKGRFRIFIEB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.53, HBA 6, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GVSRILDMSGVJTR-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): Clc1cc(-c2cc3cnccc3c(N3CCNCC3)n2)ccn1
InChIKey: GAEKZIARZJRZTM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.8, ALogP 2.75, HBA 5, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: CLMUJDJFMCAVDV-XNTDXEJSSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 368.39, ALogP 4.25, HBA 4, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
InChIKey: FJNDONBFGMVFMC-OVCLIPMQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: ZZOJKBVNKSLMJV-NTEUORMPSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: YAGOGGKRKVPLQS-NTCAYCPXSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.42, ALogP 4.26, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: KFRHIFMJBBRWCK-XCVCLJGOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.28, ALogP 4.25, HBA 5, HBD 1, PSA 85.08, QED 0.43
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccnc3)nc3ccc(I)cc3c2=O)c1
InChIKey: YORHQLZAHABKTK-RMKNXTFCSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.28, ALogP 4.25, HBA 5, HBD 1, PSA 85.08, QED 0.43
Compound (SMILES): Cn1cc(Cl)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: QUDDUNFBOHGRTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O46635
Assay: Binding affinity to dog 5HT2A receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.81, ALogP 1.85, HBA 5, HBD 0, PSA 58.44, QED 0.78
Compound (SMILES): FCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: YCXKREHMDGDOCM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.45, ALogP 4.1, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): CCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: CZPHWPDUDLEVFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1cccc(CN2CCN(Cc3cc4ccccc4o3)CC2)c1
InChIKey: YVFOUXAUJUJYKV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): COc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: GWBXCMYQCTUKHM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.44, ALogP 3.76, HBA 4, HBD 0, PSA 28.85, QED 0.71
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: PHIMDBFVULXZSR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 28.85, QED 0.67
Compound (SMILES): c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1
InChIKey: DIZACSOTRSXCHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 ( assessed as residual activity at 1 uM ) by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.52, ALogP 3.85, HBA 6, HBD 2, PSA 65.97, QED 0.71
Compound (SMILES): NC(=O)c1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: XNWDRALEEPGBHB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of beta-1 adrenoceptor
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.5, ALogP 2.4, HBA 6, HBD 3, PSA 96.17, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: MSHQFDKNDZQDDH-VGOFMYFVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: JEMKIWNHLLSANA-MDWZMJQESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 436.39, ALogP 5.27, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccccc3c2=O)cc1
InChIKey: MDOFFYPSLKIDGH-VGOFMYFVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: ZZPBFUMULMNIMG-CCEZHUSRSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.41, ALogP 4.47, HBA 6, HBD 0, PSA 87.26, QED 0.36
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIKey: DQDILNDNGZRYFK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.34, ALogP 2.67, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): FCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: LYTRMOLMTBLUAN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 368.45, ALogP 4.1, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): CCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: YLTFHKSBGVTTMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.49, ALogP 4.54, HBA 4, HBD 0, PSA 28.85, QED 0.62
Compound (SMILES): FCCCOc1ccccc1CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: SNNROGFAGCOBBW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 382.48, ALogP 4.49, HBA 4, HBD 0, PSA 28.85, QED 0.54
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc(O)c3)nc3ccccc3c2=O)cc1
InChIKey: QJWWXLYAPVWUPJ-MDWZMJQESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 384.39, ALogP 3.96, HBA 5, HBD 2, PSA 92.42, QED 0.56
Compound (SMILES): Cc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: WCGHOVBNFXEYNJ-NTEUORMPSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: HMGAUNPDAMDQHH-NTCAYCPXSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.O=C(O)C(F)(F)F
InChIKey: KDQQKKGHZKKJPD-NSLUPJTDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 556.69, ALogP 0.33, HBA 6, HBD 7, PSA 207.35, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: IMQIBRYLMRBDJM-RFPXDPOKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 578.14, ALogP 1.16, HBA 6, HBD 6, PSA 183.5, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: CAUGICSHOVSDFW-QGLFPKSOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 553.73, ALogP 3.04, HBA 5, HBD 4, PSA 145.45, QED 0.25
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: CRHRPKSTHUFKST-OUPRKWGVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 0.108 nM (pChEMBL 9.970000267028809)
Descriptors: MW 575.18, ALogP 3.86, HBA 5, HBD 3, PSA 121.6, QED 0.38
Compound (SMILES): N#Cc1c(N)nc(S)c(C#N)c1-c1ccccc1
InChIKey: KTPFGSXXUDJFFQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.3, ALogP 2.36, HBA 5, HBD 2, PSA 86.49, QED 0.76
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)cc1Cl
InChIKey: UQDSHTUMDVKJES-OAQYLSRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 > 4310 nM (pChEMBL 5.366000175476074)
Descriptors: MW 393.87, ALogP 5.08, HBA 4, HBD 1, PSA 76.69, QED 0.78
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: BHHDBWXURVOBCU-OAQYLSRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 423.9, ALogP 5.09, HBA 5, HBD 1, PSA 85.92, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: UEFQOMDIKWXOOK-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc(Cl)ccc3c2=O)cc1
InChIKey: YQEZAHMBNWQPGT-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3c(Cl)cccc3c2=O)cc1
InChIKey: XXCWMDYAHBZBNA-KPKJPENVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat recombinant GLuR1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 447.83, ALogP 4.82, HBA 6, HBD 1, PSA 115.33, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2
InChIKey: JPIZMTCZKMZLDC-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.53, ALogP 2.68, HBA 6, HBD 3, PSA 91.51, QED 0.5
Compound (SMILES): CCOc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: JGKCAKXTJGJFBV-JOCHJYFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.93, ALogP 5.48, HBA 5, HBD 1, PSA 85.92, QED 0.65
Compound (SMILES): CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: BBTDOQATPTVBOJ-PGMHBOJBSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by radiometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.61, ALogP 4.32, HBA 6, HBD 3, PSA 134.43, QED 0.29
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(F)cc3c2=O)cc1
InChIKey: QGGFOIODGFERBM-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.38, ALogP 4.3, HBA 6, HBD 1, PSA 115.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(Br)cc3c2=O)cc1
InChIKey: ASHQLYIIPSCOCR-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.29, ALogP 4.93, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(I)cc3c2=O)cc1
InChIKey: DKRKUZQTJLPPTN-NYYWCZLTSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 539.29, ALogP 4.77, HBA 6, HBD 1, PSA 115.33, QED 0.22
Compound (SMILES): Cc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: TYUCUCMQIPGMAW-WUXMJOGZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.42, ALogP 4.47, HBA 6, HBD 1, PSA 115.33, QED 0.37
Compound (SMILES): COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: GNLVJIICVWDSNI-LFYBBSHMSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.42, ALogP 4.17, HBA 7, HBD 1, PSA 124.56, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC1CCN(C)CC1)NC2
InChIKey: GFWDPXHTWJXOEI-RUZDIDTESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 475.59, ALogP 3.46, HBA 6, HBD 3, PSA 91.51, QED 0.48
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIKey: XNULRSOGWPFPBL-REWPJTCUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.91, ALogP 5.26, HBA 4, HBD 1, PSA 76.69, QED 0.74
Compound (SMILES): CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(NS(=O)(=O)c4ccccc4)cc32)[nH]c2c1C(=O)CCC2
InChIKey: VMUAYDSPKYLLJV-XLNRJJMWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit by radiometric method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 518.64, ALogP 4.32, HBA 5, HBD 3, PSA 111.37, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cc3c2=O)cc1
InChIKey: KGHVTRAMVPYKQZ-CXUHLZMHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.49, ALogP 5.83, HBA 6, HBD 1, PSA 115.33, QED 0.24
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc4ccccc4cc3c2=O)cc1
InChIKey: ZEEHOJSQWZGUDC-MDWZMJQESA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.45, ALogP 5.32, HBA 6, HBD 1, PSA 115.33, QED 0.21
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: HIBGPRWWCKCJIN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.75, ALogP 3.41, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): CCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIKey: RNQOQGINTAOCKX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.82, ALogP 4.05, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): CCCc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: IDZNQQYUSYPESR-RIYZIHGNSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.47, ALogP 5.12, HBA 6, HBD 1, PSA 115.33, QED 0.31
Compound (SMILES): CC(=O)N(O)CCC(=O)O
InChIKey: LHKANXXRMMZCKB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant PHD2 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.13, ALogP -0.3, HBA 3, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): Nc1n[nH]c(N2CCN(CCOc3ccc(Br)cc3)CC2)n1
InChIKey: GGFPYJPCWQIIKE-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2095 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.25, ALogP 1.35, HBA 6, HBD 2, PSA 83.3, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCN(c2ccccn2)CC1
InChIKey: ZAXKSLQZANTESC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.41, ALogP 3.19, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCCCC1=C(C(=O)OC)C(c2ccccc2Cl)C(C#N)=C(C)N1
InChIKey: BUUOLGKPFRELSS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.84, ALogP 4.44, HBA 4, HBD 1, PSA 62.12, QED 0.8
Compound (SMILES): N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1
InChIKey: MHNSKVYWFDVXHV-GMAHTHKFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 4.6, HBA 4, HBD 1, PSA 76.69, QED 0.84
Compound (SMILES): NS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1
InChIKey: URWBEJZZFHZFJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 241.23, ALogP -0.38, HBA 5, HBD 1, PSA 113.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: DSSZDNBKKXDICA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration activity based stopped flow assay
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 241.23, ALogP -0.38, HBA 5, HBD 1, PSA 113.13, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(/C=C/c4ccccc4)cc3c2=O)cc1
InChIKey: YAFQLVVRTOWGQM-DBJUCQNNSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.53, ALogP 6.33, HBA 6, HBD 1, PSA 115.33, QED 0.15
Compound (SMILES): CN(C)CCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: ZJCVVCAESRPFCJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant PHD2 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.36, ALogP 1.58, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: FRFHWXZBVUOLJY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant PHD2 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CN(C)CCCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: WWLPYEGNHQEHQU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant PHD2 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 2.36, HBA 4, HBD 2, PSA 81.08, QED 0.31
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: BKCNFBWOOAHROL-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.49, ALogP 2.81, HBA 5, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): CCN1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCCN(C)C
InChIKey: ZNDQOACBIHODQO-HSZRJFAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.55, ALogP 3.54, HBA 5, HBD 2, PSA 73.49, QED 0.55
Compound (SMILES): CCCC1=C(C(=O)OC)C(c2ccc(F)cc2Cl)C(C#N)=C(C)N1
InChIKey: ZBHGJXVSUFQFPP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.81, ALogP 4.19, HBA 4, HBD 1, PSA 62.12, QED 0.83
Compound (SMILES): COC(=O)C1=C(C(F)(F)F)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: PZBXDKKVRHRWOI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 374.72, ALogP 3.95, HBA 4, HBD 1, PSA 62.12, QED 0.63
Compound (SMILES): COC(=O)C1=C(Cn2ccnc2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: VKOYHMBQGJRYAN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
Compound (SMILES): COC(=O)c1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)c1
InChIKey: UEOQWFSGDDLBLM-AWNIVKPZSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.45, ALogP 4.05, HBA 7, HBD 1, PSA 107.72, QED 0.44
Compound (SMILES): CN(C)CCCCCCCCN(O)C(=O)CCC(=O)O.Cl
InChIKey: NZQQFCWUUPREEJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant PHD2 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCN(C)CCCCCCCCC(=O)N(O)CCC(=O)O.Cl
InChIKey: VJNUIYKPYDEVGR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant PHD2 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.47, ALogP 3.14, HBA 4, HBD 2, PSA 81.08, QED 0.27
Compound (SMILES): COC(=O)C1=C(Cn2cccn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: DSSRNDXICGBGMR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.81, ALogP 3.29, HBA 6, HBD 1, PSA 79.94, QED 0.82
Compound (SMILES): COC(=O)C1=C(Cn2cncn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: MSXMGTMTOVJLOZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.8, ALogP 2.68, HBA 7, HBD 1, PSA 92.83, QED 0.81
Compound (SMILES): COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIKey: QWWNXNFWXOZGLJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): COC(=O)C1=C(Cn2cnnn2)NC(C)=C(C#N)[C@H]1c1ccc(F)cc1Cl
InChIKey: QWWNXNFWXOZGLJ-OAHLLOKOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 388.79, ALogP 2.08, HBA 8, HBD 1, PSA 105.72, QED 0.8
Compound (SMILES): Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CO[C@@H]3[C@@H]2C2CCCC2)ccc1C#N
InChIKey: SSZMAARPGXYFMA-GOTSBHOMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 401.47, ALogP 4.25, HBA 5, HBD 1, PSA 85.92, QED 0.83
Compound (SMILES): CC(C)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
InChIKey: VEZZBPBPTOZPBS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 486.42, ALogP 2.67, HBA 7, HBD 1, PSA 88.39, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc(OC(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: HKBCLLAGNDHRQB-VGOFMYFVSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 434.4, ALogP 4.86, HBA 5, HBD 1, PSA 81.42, QED 0.47