lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1O)C(Cc1ccc(O)cc1)NCC2
InChIKey: LVVKXRQZSRUVPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.34, ALogP 2.54, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)NCC2
InChIKey: NKBBUUNAVOMVER-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.37, ALogP 2.84, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): C/C=C(\C=O)[C@@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C=C1C(=O)OC
InChIKey: NTVLUSJWJRSPSM-AHHXMMTISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.42, ALogP 3.29, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: WVJYEKGQSBGNRP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 464.56, ALogP 6.29, HBA 6, HBD 4, PSA 111.13, QED 0.19
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: TXKFRRCKZWJXBW-GPRNFGOXSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST (unknown origin) by SPR analysis
Measurement: Kd = 211.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 438.34, ALogP -1.05, HBA 12, HBD 8, PSA 210.51, QED 0.18
Compound (SMILES): COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO)cc(OC)c1O
InChIKey: ZDVZKBOFCHOPLM-SUNYJGFJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.46, ALogP 2.04, HBA 8, HBD 4, PSA 117.84, QED 0.54
Compound (SMILES): COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO)ccc1O
InChIKey: ZPRAJLPWRSLALC-SUNYJGFJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.43, ALogP 2.03, HBA 7, HBD 4, PSA 108.61, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)N(C)CC2
InChIKey: ZBKFZIUKXTWQTP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.4, ALogP 3.18, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIKey: RAFHNDRXYHOLSH-SFTVRKLSSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.4, ALogP -0.31, HBA 11, HBD 7, PSA 186.37, QED 0.3
Compound (SMILES): COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@@H]2O
InChIKey: DRYDKQOPVBDZMQ-ZKHWAINJSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 638.58, ALogP 2.16, HBA 14, HBD 6, PSA 226.58, QED 0.27
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-PMTKVOBESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells measured after 10 mins
Measurement: IC50 = 2214 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)C=CC(C)(C)O2
InChIKey: DPAGRPSAFDXQDN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.37, ALogP 4.65, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): COc1cc(O)cc(O)c1C(=O)c1ccc(O)c(O)c1
InChIKey: MLVVZWQVFLLMQZ-UHFFFAOYSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.24, ALogP 1.75, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): COc1cc(O)c2c(=O)cc(C)oc2c1
InChIKey: SUTUBQHKZRNZRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 206.2, ALogP 1.82, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: VWDLOXMZIGUBKM-AUGXRQBFSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 574.84, ALogP 5.63, HBA 6, HBD 4, PSA 99.38, QED 0.28
Compound (SMILES): C[C@@]12CC[C@]3(C1)[C@H](CC2=O)C[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@]3(C)CCC[C@]1(C)C(=O)O
InChIKey: DQBAMWXMUCSBLO-CADUKSBLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.56, ALogP 5.28, HBA 4, HBD 1, PSA 80.67, QED 0.65
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: HFSACQSILLSUII-ISSAZSKYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.73, ALogP 8.17, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O
InChIKey: HNICUWMFWZBIFP-IRQZEAMPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 296.45, ALogP 4.86, HBA 2, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: WHWHDGKOSUKYOV-GDXNDQEESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.71, ALogP 7.52, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CO)CC[C@]3(C)CC[C@]12C
InChIKey: NAOCHKKFDYTOII-MGIZKUGISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 442.73, ALogP 7.43, HBA 2, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC1OC(=O)C=C2C3=C(OC(C)(C)CC3)C(=O)C(O)=C21
InChIKey: OSJKAGRXDVEZQO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]human-MIP1-alpha from human CCR5 receptor expressed in CHO cells by SPA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 276.29, ALogP 2.1, HBA 5, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): CC1Oc2cc3oc4c(O)c(O)ccc4c(=O)c3c(O)c2C1(C)C
InChIKey: UMGNGSNVYJDUQS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5887 nM (pChEMBL 5.230000019073486)
Descriptors: MW 328.32, ALogP 3.12, HBA 6, HBD 3, PSA 100.13, QED 0.43
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O
InChIKey: FLWKTILHZPCXDW-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate measured after 30 mins by malachite green dye based inorganic phosphatase coupled absorbance assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.32, ALogP 3.57, HBA 5, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)C[C@H](O)[C@]12C
InChIKey: MYVWXXMGILJAQC-ZHGVIFCFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.73, ALogP 7.43, HBA 2, HBD 1, PSA 37.3, QED 0.42
Compound (SMILES): C[C@H]1C(=O)[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: KVLFXTHBJNNYDP-KWDXJSKJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 472.71, ALogP 6.49, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): C[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)[C@@H]2C[C@@H](O)[C@]1(O)OC3
InChIKey: JPAXVSRGFJVPEU-XCIUXINDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.71, ALogP 5.62, HBA 4, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)C[C@@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: JTBGJQZJEYVBJZ-FVRJYRSZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)C[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: JTBGJQZJEYVBJZ-YLXTXNMFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)C[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: RUJQEBHXYLCSKV-TYNJRVMBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
InChIKey: WFMVRFNXMBGKEW-BGGOGDBVSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E by fluorescence assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 979.19, ALogP 0.35, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human recombinant ERalpha LBD by SPA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LIIFBMGUDSHTOU-CFYIDONUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.71, ALogP 8.38, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C[C@H]1C(=O)O
InChIKey: IWVWTVWLRSUYNC-YLOASUEESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C[C@H]1C(=O)O
InChIKey: QGMNTKNSMLYTKS-BHHXOIJJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.69, ALogP 6.27, HBA 3, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism to the H1 receptor of guinea pig ileum was determined
Measurement: Kd = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JAYVHSBYKLLDJC-DSNJPTTOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.39, ALogP 0.15, HBA 9, HBD 7, PSA 160.07, QED 0.34
Compound (SMILES): Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIKey: KGRVJHAUYBGFFP-UHFFFAOYSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of GRP78 (26 to 636 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells pre-incubated for 10 mins before FITC-NRLLLTG fluorescent peptide addition in presence of 20 uM ADP followed by further incubation for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.51, ALogP 5.9, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)ccc3O)[C@@H](C)CC[C@]12C
InChIKey: JSPUCPNQXKTYRO-LWILDLIXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 314.47, ALogP 5.44, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): C=C1[C@H]2CC[C@H](CO)[C@@]23CC[C@H](C3)C1(C)C
InChIKey: OOYRHNIVDZZGQV-BHPKHCPMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 220.36, ALogP 3.39, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O
InChIKey: WEYVVCKOOFYHRW-GOSISDBHSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.32, ALogP 2.13, HBA 7, HBD 3, PSA 121.13, QED 0.55
Compound (SMILES): O=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: IYMHVUYNBVWXKH-ZITZVVOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-catalyzed hydrolysis of S-2222
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 784.54, ALogP 0.67, HBA 22, HBD 13, PSA 377.42, QED 0.07
Compound (SMILES): C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1
InChIKey: OOXBEOHCOCMKAC-UTOQUPLUSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase-1
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 314.47, ALogP 6.06, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccccc23)N1C
InChIKey: UVIKYYAHZODERH-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 33833 nM (pChEMBL 4.46999979019165)
Descriptors: MW 254.29, ALogP 1.56, HBA 2, HBD 2, PSA 60.49, QED 0.76
Compound (SMILES): C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccccc23)N1C
InChIKey: GXBMTEAMDOVNLO-TVSYJCFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 9017 nM (pChEMBL 5.039999961853027)
Descriptors: MW 268.32, ALogP 1.9, HBA 2, HBD 1, PSA 51.7, QED 0.8
Compound (SMILES): C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1
InChIKey: JOLVYUIAMRUBRK-UTOQUPLUSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase-1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.47, ALogP 6.35, HBA 1, HBD 1, PSA 20.23, QED 0.35
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cccc(O)c1
InChIKey: YLKVIMNNMLKUGJ-FPLPWBNLSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1
Measurement: IC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 302.5, ALogP 6.8, HBA 1, HBD 1, PSA 20.23, QED 0.31
Compound (SMILES): CCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: UEOBFNCQTNUCCY-WAYWQWQTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate after 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 2172 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.51, ALogP 6.5, HBA 2, HBD 2, PSA 57.53, QED 0.3
Compound (SMILES): C[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CC[C@@]2(C)C3=CCCC(C)(C)[C@H]3CC[C@@H]2C)[C@]1(C)Cc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: ISHYMTDFKKAWQS-XCDPGULHSA-L
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 678.95, ALogP 8.95, HBA 6, HBD 2, PSA 127.2, QED 0.2
Compound (SMILES): C=CC(=C)CCC=C(C)C
InChIKey: UAHWPYUMFXYFJY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 136.24, ALogP 3.48, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): C[C@@H]1CC=C2[C@@H](CCC[C@@]2(C)CC[C@@]2(C)C3=CCCC(C)(C)[C@H]3CC[C@@H]2C)[C@]1(C)Cc1cc(O)ccc1O
InChIKey: MODPMDZVEQEKRC-ZXGJXZSTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 518.83, ALogP 10, HBA 2, HBD 2, PSA 40.46, QED 0.3
Compound (SMILES): CC(=O)CC[C@@H]1[C@](C)(CC[C@@]2(O)[C@H](C)CC[C@@H]3OC(C)(C)CCC[C@@]32C)CCC[C@@]1(C)C(=O)Cc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-].[Na+].[Na+]
InChIKey: LMSHTWPIJLWGAM-MBDBHREBSA-L
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 744.97, ALogP 6.64, HBA 10, HBD 3, PSA 190.8, QED 0.18
Compound (SMILES): CC1=C(Cc2cc(OS(=O)(=O)[O-])ccc2OS(=O)(=O)[O-])[C@]2(C)CCC[C@@](C)(CC[C@@]3(O)[C@H](C)CC[C@@H]4OC(C)(C)CCC[C@@]43C)[C@H]2CC1.[Na+].[Na+]
InChIKey: PPCVRDXPHLAPTA-OXKRVXNYSA-L
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 712.97, ALogP 7.81, HBA 8, HBD 3, PSA 156.66, QED 0.17
Compound (SMILES): CC1=C(Cc2cc(O)ccc2O)[C@]2(C)CCC[C@@](C)(CC[C@@]3(O)[C@H](C)CC[C@@H]4OC(C)(C)CCC[C@@]43C)[C@H]2CC1
InChIKey: IXMHVVOWESQOGA-DNXQUZTMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 552.84, ALogP 8.86, HBA 4, HBD 3, PSA 69.92, QED 0.25
Compound (SMILES): CC1(C)CCC[C@]2(C)OC3CC[C@](C)(C4CC[C@]5(C)C4CC[C@]4(C)c6c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c6CC54)[C@]3(C)CCC12.[Na+].[Na+]
InChIKey: RTIKRQLOSCQFCH-WLVQLFOFSA-L
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 694.95, ALogP 7.88, HBA 7, HBD 2, PSA 136.43, QED 0.3
Compound (SMILES): CC1(C)CCC[C@]2(C)OC3CC[C@](C)(C4CC[C@]5(C)C4CC[C@]4(C)c6c(O)ccc(O)c6CC54)[C@]3(C)CCC12
InChIKey: VCNJMPOFIIFUFK-IYVAYJQYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity by poly(rA)n.oligo(dT)12-18-directed incorporation of [3H]dTTP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 534.83, ALogP 8.92, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): CC1(C)CCC[C@]2(C)OC3CC[C@](C)(C4CC[C@]5(C)C4CC[C@]4(C)C6=C(CC54)C(=O)C=CC6=O)[C@]3(C)CCC12
InChIKey: LUMOIISMYSGMEA-IYVAYJQYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 532.81, ALogP 8.41, HBA 3, HBD 0, PSA 43.37, QED 0.32
Compound (SMILES): CC(C)=CCC/C(C)=C\CO
InChIKey: GLZPCOQZEFWAFX-YFHOEESVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 154.25, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O
InChIKey: NOOLISFMXDJSKH-KXUCPTDWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at TRPM8 (unknown origin) by fluorometric imaging plate reader analysis
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): C=CCc1ccc(OC)cc1
InChIKey: ZFMSMUAANRJZFM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 148.2, ALogP 2.42, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3ccnc(c13)C2=O
InChIKey: ZYKCETVKVRJFGD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.36, ALogP 3.48, HBA 6, HBD 0, PSA 66.88, QED 0.56
Compound (SMILES): CC(C)(O)CCC(=O)[C@@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: PIGAXYFCLPQWOD-CBJCAJNSSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1 expressed in human JY cells interaction with ICAM1-IG expressed in human HeLa cell monolayer after 45 mins by cell adhesion assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.68, ALogP 3.84, HBA 7, HBD 4, PSA 132.13, QED 0.41
Compound (SMILES): CN1C(=O)[C@@H]2C[C@@]3([C@@]45C[C@H]6C(=O)N(C)[C@@H](Cc7ccccc7)C(=O)N6[C@@H]4Nc4ccccc45)c4ccccc4N[C@H]3N2C(=O)[C@@H]1Cc1ccccc1
InChIKey: IQIGYVQQRKFGLN-HSYVCWSSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P receptor
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 692.82, ALogP 3.73, HBA 6, HBD 2, PSA 105.3, QED 0.33
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@@H]12
InChIKey: ZEANERNKMXBETI-BJHDJDSNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 664.77, ALogP 3.05, HBA 6, HBD 4, PSA 122.88, QED 0.26
Compound (SMILES): C[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: YRBKDBZXOAEMOT-KVTDHHQDSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4FZV0
Assay: Inhibition of rat epididymis beta-mannosidase assessed as p-nitrophenol release by spectrophotometrically
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): C[C@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: YRBKDBZXOAEMOT-VANKVMQKSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine epididymis alpha-L-fucosidase assessed as p-nitrophenol release by spectrophotometrically
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): C[C@H]1N[C@@H](CO)[C@@H](O)[C@H]1O
InChIKey: YRBKDBZXOAEMOT-DPYQTVNSSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine epididymis alpha-L-fucosidase assessed as p-nitrophenol release by spectrophotometrically
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): C/C=C1/CC2[C@H](C(=O)OC)C(NC)Cc3c([nH]c4ccccc34)[C@@H](c3cc4c(cc3OC)C3CCN5C[C@H]6C[C@H](CC)[C@H]5[C@@](C(=O)OC)(C6)C3N4)C[C@H]12
InChIKey: YASZRXHHZSXNQI-VRHVUSBISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor transfected in CHO cells expressing apoaequorin as a reporter for G-protein-coupled receptor-mediated calcium signaling by bioluminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 720.96, ALogP 6.78, HBA 8, HBD 3, PSA 104.92, QED 0.19
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal subunit of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): C[C@H]1O[C@H](OC[C@H]2NC[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: PESKMWOASBCMRV-JGLDSSSWSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine epididymis alpha-L-fucosidase assessed as p-nitrophenol release by spectrophotometrically
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.32, ALogP -4.11, HBA 9, HBD 7, PSA 151.87, QED 0.28
Compound (SMILES): C=C(C)[C@H]1COc2c(C)cc3oc4c(CC=C(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIKey: MXGMZMKTWCNKRS-OPAMFIHVSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of recombinant calmodulin mediated bovine brain PDE1 activation assessed as effect on inorganic phosphate release by spectrophotometry
Measurement: IC50 = 29160 nM (pChEMBL 4.539999961853027)
Descriptors: MW 406.48, ALogP 5.09, HBA 5, HBD 2, PSA 79.9, QED 0.47
Compound (SMILES): C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-RPJJWQTDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
InChIKey: WOMKDMUZNBFXKG-ZWKOPEQDSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human recombinant cytoplasmic lysyl-tRNA synthetase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.33, ALogP 2.53, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: WOJBBIJJRKFKOJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 4.8, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: SMGBXXZKAPMTBB-FQEVSTJZSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 332.31, ALogP 3.04, HBA 5, HBD 0, PSA 81.42, QED 0.74
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: BZDICYRSPZNHNV-LULZRBEKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 556.78, ALogP 7.35, HBA 5, HBD 1, PSA 89.9, QED 0.29
Compound (SMILES): O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: BDCDNTVZSILEOY-UXYNSRGZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Gallus gallus
UniProt: P12276
Assay: Inhibition of chicken liver FASN
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.35, ALogP 0.1, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: PXGWEUQZDRUMRE-KQOASZHBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after 1 hr by fluorescence method
Measurement: IC50 = 18050 nM (pChEMBL 4.739999771118164)
Descriptors: MW 616.48, ALogP 0.44, HBA 16, HBD 10, PSA 277.27, QED 0.1
Compound (SMILES): COc1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: PCBCGLHWIGZJQI-UKWZQOBBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of cow milk xanthine oxidase
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.41, ALogP -0.24, HBA 12, HBD 7, PSA 199.51, QED 0.25
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OS(=O)(=O)[O-])ccc1O.[K+]
InChIKey: OBHPUIPWBGHSKF-UHFFFAOYSA-M
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of cow milk xanthine oxidase
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 396.33, ALogP 1.77, HBA 9, HBD 4, PSA 163.73, QED 0.48
Compound (SMILES): O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
InChIKey: DEMKZLAVQYISIA-ZRWXNEIDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 418.4, ALogP 0.28, HBA 9, HBD 5, PSA 145.91, QED 0.47
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
InChIKey: DLIKSSGEMUFQOK-SFTVRKLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 434.4, ALogP -0.02, HBA 10, HBD 6, PSA 166.14, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1
InChIKey: HMUJXQRRKBLVOO-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by EROD assay
Measurement: IC50 = 3147 nM (pChEMBL 5.5)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): COc1cc(O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1
InChIKey: DEVKCCHIUHLHCF-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of baker's yeast alpha-glucosidase
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O
InChIKey: DWFFHRSGCPBMKD-OOJAHTAHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 48 hrs by fluorescence polarization assay
Measurement: IC50 = 16.82 nM (pChEMBL 7.769999980926514)
Descriptors: MW 560.64, ALogP 2.06, HBA 9, HBD 3, PSA 163.48, QED 0.34
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: KYQZWONCHDNPDP-QNDFHXLGSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.38, ALogP 0.34, HBA 9, HBD 5, PSA 149.82, QED 0.41
Compound (SMILES): COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1
InChIKey: KXXZLMLLYMPYJE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader based analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 260.29, ALogP 3.52, HBA 4, HBD 2, PSA 58.92, QED 0.89
Compound (SMILES): O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12
InChIKey: ISQRJFLLIDGZEP-CMWLGVBASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: VOMDIEGPEURZJO-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of recombinant influenza A virus H1N1 A/Bervig_Mission/1/18 sialidase activity using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as substrate by fluorimetric analysis
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 272.3, ALogP 3.15, HBA 4, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: SGEWCQFRYRRZDC-VPRICQMDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 432.38, ALogP 0.09, HBA 10, HBD 7, PSA 181.05, QED 0.3
Compound (SMILES): CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKey: XIWFQDBQMCDYJT-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.57, ALogP 6.57, HBA 0, HBD 0, PSA 0, QED 0.27
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: GZYPWOGIYAIIPV-JBDTYSNRSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1109.31
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: NODILNFGTFIURN-GZPRDHCNSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1079.28
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: RLDVZILFNVRJTL-IWFVLDDISA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 947.17, ALogP -0.03, HBA 18, HBD 12, PSA 298.14, QED 0.09
Compound (SMILES): COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O
InChIKey: HGXBRUKMWQGOIE-WZBLMQSHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 358.39, ALogP 3.19, HBA 6, HBD 2, PSA 77.38, QED 0.87
Compound (SMILES): O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O
InChIKey: JQQBXPCJFAKSPG-SVYIMCMUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 952.65, ALogP -1.1, HBA 27, HBD 14, PSA 450.25, QED 0.05
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
InChIKey: TUSDEZXZIZRFGC-XIGLUPEJSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 634.46, ALogP -0.3, HBA 18, HBD 11, PSA 310.66, QED 0.1
Compound (SMILES): CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: IXQKXEUSCPEQRD-QATBOUOLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 by Western blotting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 558.71, ALogP 3.5, HBA 8, HBD 3, PSA 138.2, QED 0.26
Compound (SMILES): CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: QGNJRVVDBSJHIZ-QHLGVNSISA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): O=C(O)c1c(O)cccc1O
InChIKey: AKEUNCKRJATALU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: KMOUJOKENFFTPU-QNDFHXLGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: Ki = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
InChIKey: YFVGIJBUXMQFOF-PJOVQGMDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.55, ALogP -0.8, HBA 14, HBD 7, PSA 217.97, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
InChIKey: NLZCOTZRUWYPTP-MIUGBVLSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.41, ALogP 0.35, HBA 10, HBD 5, PSA 159.05, QED 0.37