lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1
InChIKey: DQNLRFRBAWCJHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N)CC2
InChIKey: IRVWPZRYDQROLU-ZDUSSCGKSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.38, ALogP 2.39, HBA 6, HBD 2, PSA 91.01, QED 0.89
Compound (SMILES): CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCc2ccoc2)OC1=O
InChIKey: HPVSJNGZYYDDMU-CHVWLSOJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length recombinant N-terminal GST-tagged human TCPTP expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.54, ALogP 6.96, HBA 4, HBD 1, PSA 59.67, QED 0.32
Compound (SMILES): CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CCC(C)(O)CCCc2ccoc2)OC1=O
InChIKey: QFBUNOKEKXMSCV-UYYPKTQPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length recombinant N-terminal GST-tagged human TCPTP expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 416.56, ALogP 6.16, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(O)C[C@@H]1C(=O)O[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]1[C@H](O)C(=O)O3
InChIKey: HGJXAVROWQLCTP-YABCKIEDSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human COLO201 cellular topoisomerase-1 mediated plasmid DNA cleavage by electrophoresis in presence of 14 units of enzyme
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 954.66, ALogP 0, HBA 26, HBD 13, PSA 447.09, QED 0.06
Compound (SMILES): O=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3-c3c1cc(O)c(O)c3O)[C@H](O)O[C@@H]1COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]21
InChIKey: ZJVUMAFASBFUBG-RILGRMFESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1084.72
Compound (SMILES): CNCCCOc1c(Br)cc(CCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/O)cc1Br
InChIKey: QNWJAZMBGXECMI-TURZUDJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using butyrylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 636.18, ALogP 4.7, HBA 6, HBD 3, PSA 92.18, QED 0.14
Compound (SMILES): NC(=O)Cc1ccc(O)cc1
InChIKey: YBPAYPRLUDCSEY-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 151.17, ALogP 0.42, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RWNHLTKFBKYDOJ-DDHMHSPCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JAYAGJDXJIDEKI-PTGWOZRBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 985.13, ALogP 0.61, HBA 20, HBD 8, PSA 288.28, QED 0.1
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1
InChIKey: OBATZBGFDSVCJD-LALPQLPRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 943.09, ALogP 0.04, HBA 19, HBD 9, PSA 282.21, QED 0.1
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: UVYVLBIGDKGWPX-XJVHMSFUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1229.32
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1-c1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: OIFVLHZEBAXHPM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@H]3C(=O)OC[C@H]23)ccc1O
InChIKey: CAYMSCGTKZIVTN-TYILLQQXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 after 30 mins by fluorometric assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 356.37, ALogP 2.59, HBA 6, HBD 2, PSA 85.22, QED 0.82
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
InChIKey: IPQKDIRUZHOIOM-IAAKTDFRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.31
Compound (SMILES): COc1cc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O
InChIKey: YEQVRBJRNFLOQJ-PABCKOPISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.5, ALogP 4.47, HBA 5, HBD 2, PSA 75.99, QED 0.59
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)O
InChIKey: ZQPPMHVWECSIRJ-MDZDMXLPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): Cc1c(O)c(C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIKey: VSEIMGCATUFLSE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 298.29, ALogP 3.19, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): COc1cc(O)c2c(c1CC=C(C)C)O[C@H](c1ccc(O)cc1O)CC2
InChIKey: NKWZCXSFJQEDSE-IBGZPJMESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as oxidation of L-dopa by spectrophotometric analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 356.42, ALogP 4.39, HBA 5, HBD 3, PSA 79.15, QED 0.71
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey: PBSOJKPTQWWJJD-ZBDZJSKLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) assessed as dissociation constant (KD) by surface plasmon resonance assay
Measurement: Kd = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.53, ALogP 3.36, HBA 5, HBD 3, PSA 90.9, QED 0.67
Compound (SMILES): CC(C)=CCc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O
InChIKey: OCIIFJFJVOTFTN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse BMDM cells assessed as reduction in IL-1beta release by ELISA
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 370.36, ALogP 3.5, HBA 7, HBD 5, PSA 131.36, QED 0.35
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2O)[C@H]1O
InChIKey: QIWOFDHUQPJCJF-LSDHHAIUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.54
Compound (SMILES): COc1cc(O)ccc1CCCc1ccc(O)cc1
InChIKey: CJJJQWAYMRTLJT-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate preincubated for 15 mins prior substrate addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 75400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 258.32, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.86
Compound (SMILES): COc1c(O)cc(O)c2c(=O)c3cccc(O)c3n(C)c12
InChIKey: QEGXAAUCDUFHPJ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Lineweaver-Burk double-reciprocal plots
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 287.27, ALogP 1.82, HBA 6, HBD 3, PSA 91.92, QED 0.59
Compound (SMILES): Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1
InChIKey: LHPRYOJTASOZGJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413) expressed in Escherichia coli BL21 using [3H]-cAMP/[3H]-cGMP after 15 mins by liquid scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 242.23, ALogP 3.22, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): CCn1c(=O)ccc2cc(COc3cc(F)cc(C4(OC)CCOCC4)c3)ccc21
InChIKey: ZROVOGSXAWNIQB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration required against 5-lipoxygenase activity in intact cells of human neutrophils
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 411.47, ALogP 4.39, HBA 5, HBD 0, PSA 49.69, QED 0.6
Compound (SMILES): CC1(C)C=C2[C@H]3CC[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(=O)O)CC1
InChIKey: RGZSSKBTFGNUCG-VNTGHVHSSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP2 expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate after 1 hr
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
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]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: JCGHAEBIBSEQAD-UUUCSUBKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 938.67, ALogP 1.67, HBA 26, HBD 15, PSA 444.18, QED 0.07
Compound (SMILES): CC(C)=CCc1cc(-c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2O)cc(O)c1O
InChIKey: NQBROFAEMRVICP-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.48, ALogP 5.01, HBA 7, HBD 5, PSA 131.36, QED 0.28
Compound (SMILES): CC(C)=CCc1c(CCCc2ccc(O)cc2O)cc(O)c(O)c1CC=C(C)C
InChIKey: PNQQDEFGJPUAGZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase by kinetic based assay
Measurement: Ki = 180.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.53, ALogP 5.7, HBA 4, HBD 4, PSA 80.92, QED 0.34
Compound (SMILES): CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIKey: PGCKDCPTJAQQSQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.36, ALogP 3.79, HBA 6, HBD 4, PSA 111.13, QED 0.53
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: QBLQLKNOKUHRCH-ZDUSSCGKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.64
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)c(=O)c1c(CC=C(C)C)ccc(O)c1n2C
InChIKey: DYCRIHPNHAPQTH-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Lineweaver-Burk double-reciprocal plots
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.48, ALogP 4.83, HBA 5, HBD 3, PSA 82.69, QED 0.44
Compound (SMILES): COc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c12
InChIKey: GKBPFZFFEMNSRA-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Lineweaver-Burk double-reciprocal plots
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.39, ALogP 3.33, HBA 6, HBD 3, PSA 91.92, QED 0.5
Compound (SMILES): COc1ccc(CCCc2ccc(O)cc2)c(O)c1
InChIKey: MSNVBURPCQDLEP-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate preincubated for 15 mins prior substrate addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 98700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 258.32, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.86
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O
InChIKey: NXBYIJSAISXPKJ-WEVVVXLNSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.38, ALogP 3.91, HBA 5, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): CC(C)=CCc1cc2cc(-c3cc(O)cc(O)c3)oc2cc1O
InChIKey: WBSCSIABHGPAMC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIKey: KBKUJJFDSHBPPA-ZNCGZLKOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.55, ALogP 2.91, HBA 7, HBD 2, PSA 109.5, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cc(F)c(O)c(F)c1)c1ccccc1
InChIKey: YAWFBTGILXVPSB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lenses
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 285.27, ALogP 2.47, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1
InChIKey: KFCPLBLWUKHLOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lenses
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.29, ALogP 2.05, HBA 4, HBD 3, PSA 92.42, QED 0.6
Compound (SMILES): CN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: MSZOZSZESCSJNX-FSRHSHDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: XCFSOYPGNBPGLP-FSRHSHDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 359.43, ALogP 4.22, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): Cc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl
InChIKey: ZSVOQLKAAOSCNE-PFEQFJNWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 281.36, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1
InChIKey: GTCMWECCHJOPLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of Fischer-344 rat kidney AK1A1
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 315.3, ALogP 2.48, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CN1CCc2cc(-c3cccc4c3oc3ccccc34)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: BDRWETGQFGCXLQ-GNAFDRTKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 433.51, ALogP 6.42, HBA 4, HBD 2, PSA 56.84, QED 0.3
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](C3CCCCC3)CN(CCCc3ccccc3)C2)C1=O
InChIKey: GMZOGMORLAJOAZ-FKJWPSLMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 530.71, ALogP 5.89, HBA 5, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): CC(c1ccccc1)n1cnc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21
InChIKey: LGZJDOMWASTSDR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Protection of human pregnane X receptor against proteolytic digestion in presence of trypsin
Measurement: EC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.94, ALogP 5.24, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)ncn2Cc1ccccc1)c1ccccc1Cl
InChIKey: WQOZQUOBLZIYNU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Protection of human pregnane X receptor against proteolytic digestion in presence of trypsin
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.89, ALogP 4.54, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)c(C)c1
InChIKey: NZGPNMYYBHSCBR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Protection of human pregnane X receptor against proteolytic digestion in presence of trypsin
Measurement: EC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.52, ALogP 4.81, HBA 4, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)c(C)c1C
InChIKey: IRGZMWLWLHSDHZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Protection of human pregnane X receptor against proteolytic digestion in presence of trypsin
Measurement: EC50 = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.58, ALogP 5.43, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIKey: YQLJDECYQDRSBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.54, ALogP 7.82, HBA 7, HBD 1, PSA 91.29, QED 0.31
Compound (SMILES): COC(=O)c1ccc(NC(C)=O)cc1O
InChIKey: LCXHOHRQXZMSQN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 209.2, ALogP 1.14, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): CCOc1cc(NC(C)=O)ccc1C(=O)OC
InChIKey: GOVWOKSKFSBNGD-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 237.25, ALogP 1.83, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIKey: WYJKUPYMQJTADT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells by luciferase assay
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494, ALogP 6.36, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CN(CCO)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: YNCNPACQCPGDEK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha decantation activity
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 355.83, ALogP 2.83, HBA 5, HBD 1, PSA 58.36, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: POTQARLKMQWNDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells by luciferase assay
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.87, ALogP 5.85, HBA 2, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: OQNYYUBHUMEXNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells by luciferase assay
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 504.9, ALogP 6.24, HBA 2, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: TXMCPXVAYLCZFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells by luciferase assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 504.9, ALogP 6.1, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: QGDJXRXKUHTDSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHOK1 cells by luciferase assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 464.84, ALogP 5.32, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
InChIKey: DMUAPQTXSSNEDD-QALJCMCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 813.98, ALogP 2.77, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): Cc1cc2[nH]c3cnccc3c2c(C)c1O
InChIKey: RRUTVQQPPTZUTL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): Cc1cc2c(c(C)c1O)c1ccncc1n2C
InChIKey: JCDJPCUBMGHYGU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells
Measurement: Ki = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 226.28, ALogP 3.05, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): Cc1cc2[nH]c3cccnc3c2c(C)c1O
InChIKey: ISLNUDFCPIKSRK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): Cc1cc2c(c(C)c1O)c1ncccc1n2C
InChIKey: HGIQNBUVVTWBSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells
Measurement: Ki = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 226.28, ALogP 3.05, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O
InChIKey: YADYXCVYLIKQJX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 2.55, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Cc1cc(C)nc(NC(=S)NC(=O)c2ccccc2)n1
InChIKey: OXVLEIAERHXYHU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.36, ALogP 2.22, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CCOc1cc(OCC)nc(NC(=S)NC(=O)C(c2ccc(Cl)cc2)C(C)C)n1
InChIKey: KEBSUBNRBRTCHK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 436.97, ALogP 4.18, HBA 6, HBD 2, PSA 85.37, QED 0.6
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)n1
InChIKey: PDZWMWIADVKZOV-YVMONPNESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 438.86, ALogP 3.26, HBA 6, HBD 2, PSA 85.37, QED 0.68
Compound (SMILES): COc1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1
InChIKey: AAFHHXQPWZUDFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 357.42, ALogP 4.21, HBA 6, HBD 3, PSA 99.08, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1
InChIKey: AFBYNDQCDGJGBD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 387.44, ALogP 4.22, HBA 7, HBD 3, PSA 108.31, QED 0.44
Compound (SMILES): COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1OC
InChIKey: GICRJTKAQVGUGG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 4.23, HBA 8, HBD 3, PSA 117.54, QED 0.4
Compound (SMILES): Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1
InChIKey: BJJFDFPYWNZIKB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.28, ALogP 5.51, HBA 5, HBD 3, PSA 89.85, QED 0.4
Compound (SMILES): Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(F)cc3)nc2c1
InChIKey: NIUYHJHZOHMWPP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 345.38, ALogP 4.34, HBA 5, HBD 3, PSA 89.85, QED 0.48
Compound (SMILES): CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1)C(=O)OCC
InChIKey: VMTODJCTVNGYMG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 556.62, ALogP 4.21, HBA 10, HBD 4, PSA 171.55, QED 0.15
Compound (SMILES): COc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1
InChIKey: MRWNSJWIGJXVCR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.38, ALogP 4.87, HBA 8, HBD 1, PSA 133.32, QED 0.35
Compound (SMILES): COc1cc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc(OC)c1
InChIKey: FOEFLYHIVQBYGG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 447.41, ALogP 4.87, HBA 9, HBD 1, PSA 142.55, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1OC
InChIKey: GZQBZLLREYQXRO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.41, ALogP 4.87, HBA 9, HBD 1, PSA 142.55, QED 0.31
Compound (SMILES): COc1cc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc(OC)c1OC
InChIKey: FCYDUGAZFOYVOQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 477.43, ALogP 4.88, HBA 10, HBD 1, PSA 151.78, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(-c3ccccc3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1
InChIKey: NUQJDIJEMIQYKK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 456.25, ALogP 6.16, HBA 7, HBD 1, PSA 124.09, QED 0.28
Compound (SMILES): CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1)C(=O)OCC
InChIKey: AJBVCPXPRDVGSG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 616.59, ALogP 4.86, HBA 12, HBD 2, PSA 205.79, QED 0.12
Compound (SMILES): CO/N=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FNGTXIQGXDOBSN-ZBXJEJADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 313.31, ALogP -1.15, HBA 8, HBD 4, PSA 120.97, QED 0.4
Compound (SMILES): NC(=S)N/N=C/c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: HTXSWHOZQNLKBQ-WJLQVOCJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 71830 nM (pChEMBL 4.139999866485596)
Descriptors: MW 639.69, ALogP 4.27, HBA 10, HBD 2, PSA 147.77, QED 0.08
Compound (SMILES): NC(=O)N/N=C/c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: NFCXGXMRZPBKKT-WJLQVOCJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 48720 nM (pChEMBL 4.309999942779541)
Descriptors: MW 623.62, ALogP 4.1, HBA 10, HBD 2, PSA 164.84, QED 0.11
Compound (SMILES): O=C(O[C@H]1[C@H](Oc2ccc(/C=N/O)cc2)OC[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIKey: VANSWGFGJKCYHC-HKWVRCECSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 581.58, ALogP 4.91, HBA 10, HBD 1, PSA 129.95, QED 0.1
Compound (SMILES): CO/N=C\c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: HITZNFPIXVOIKB-AEUSAGJUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 45830 nM (pChEMBL 4.340000152587891)
Descriptors: MW 595.6, ALogP 5.08, HBA 10, HBD 0, PSA 118.95, QED 0.11
Compound (SMILES): Cc1ccc(N2C(=O)CS/C2=N\N=C/c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)cc1
InChIKey: OCONDAUZMGJVHB-KZMAYGFYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human platelet COX1
Measurement: IC50 = 87120 nM (pChEMBL 4.059999942779541)
Descriptors: MW 585.72, ALogP 4.6, HBA 8, HBD 0, PSA 112.59, QED 0.17
Compound (SMILES): CN(C)/C=N/S(=O)(=O)c1ccc(-n2cc(/C=N\N=C3/SCC(=O)N3c3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1
InChIKey: ZOIFEYWRVOGYAD-LAQXCBALSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human platelet COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 606.13, ALogP 4.94, HBA 8, HBD 0, PSA 112.59, QED 0.16
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(Br)cc3)cs/c2=N\N=C/c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)cc1
InChIKey: SLRUKOOLECYYPS-SUOUTXFWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 724.71, ALogP 7.34, HBA 8, HBD 0, PSA 97.21, QED 0.09
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: HCAWPGARWVBULJ-IRXDYDNUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): c1ccc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1
InChIKey: JCDROPVAEVESRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 388.47, ALogP 3.61, HBA 6, HBD 0, PSA 56.32, QED 0.51
Compound (SMILES): c1ccc(-c2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1
InChIKey: ROVLEDBBPHYZHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]WIN-55212-2 from CB2 receptor in Sprague-Dawley rat spleen membrane
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.44, ALogP 3.69, HBA 6, HBD 0, PSA 56.32, QED 0.53
Compound (SMILES): OCCO
InChIKey: LYCAIKOWRPUZTN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 62.07, ALogP -1.03, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): O=C(NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: HGZUYHXMZAQXGS-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 438.25, ALogP 4.08, HBA 7, HBD 2, PSA 123.19, QED 0.27
Compound (SMILES): Cc1cc(C)nc(NC(=S)NC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)n1
InChIKey: NQAVCWZRMPCFGK-POHAHGRESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.86, ALogP 3.86, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1cc(C)nc(NC(=S)NC(=O)c2ccc(Cl)cc2F)n1
InChIKey: LBPGLZSIZIYBKZ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 338.8, ALogP 3.01, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): COc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(Cl)cc2F)n1
InChIKey: AEKULRJZMUXJPW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 375.21, ALogP 3.06, HBA 5, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)n1
InChIKey: JBMOITFSAHJIGR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.27, ALogP 2.69, HBA 7, HBD 2, PSA 94.6, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)[C@@H]1[C@H](/C=C(\Cl)C(F)(F)F)C1(C)C
InChIKey: DTMMRFMBPZOSGG-BAHSTFSOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.87, ALogP 3.44, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C
InChIKey: RETQUNDTWBSXKR-IONNQARKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 366.31, ALogP 3.08, HBA 3, HBD 3, PSA 70.23, QED 0.66
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(O)c1O
InChIKey: UKCODVXNYJFPIN-OMKLEDIQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGE2 formation pre-incubated for 5 mins before arachidonic acid addition and measured after 20 mins by ELISA
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 454.52, ALogP 5.46, HBA 7, HBD 4, PSA 116.45, QED 0.32
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(OC)c1O
InChIKey: UPBJEHBYZUPVDF-JUALLIRVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 production pre-incubated for 10 mins before arachidonic acid addition and measured after 10 mins by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.55, ALogP 5.76, HBA 7, HBD 3, PSA 105.45, QED 0.42
Compound (SMILES): COc1cc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O
InChIKey: YHOYRZLJSAAOGW-WFQOKMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 454.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.45, QED 0.45
Compound (SMILES): CCOC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O
InChIKey: RCDIUAFMNCXJRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.32, ALogP 2.89, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XXKIWCKZQFBXIR-SXFAUFNYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 460.39, ALogP 0.23, HBA 11, HBD 5, PSA 176.12, QED 0.34
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
InChIKey: SEEZIOZEUUMJME-FOWTUZBSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes using [14C]-AEA as substrate measured after 30 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.49, ALogP 5.76, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O
InChIKey: SQOJOAFXDQDRGF-MMQTXUMRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets.
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): COc1cc(C)c(C(=O)O[C@H]2CC3=C(COC(/C=C/CO)=C3)C(=O)[C@@]2(C)O)c(O)c1
InChIKey: BZFOKKQJMFIXDI-NQQCORKOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 416.43, ALogP 1.72, HBA 8, HBD 3, PSA 122.52, QED 0.62
Compound (SMILES): COc1cc(C)c(C(=O)O[C@]2(C)C(=O)C3=C(C=C(/C=C/CO)OC3)C[C@@H]2O)c(O)c1
InChIKey: RXZVFRWOOCCTMJ-NQQCORKOSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of human DNA polymerase gamma
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 416.43, ALogP 1.72, HBA 8, HBD 3, PSA 122.52, QED 0.62
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: WGNKTWBIPBOGLO-ILXRZTDVSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 0.62, HBA 5, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(OC)c1OC
InChIKey: YTFVRYKNXDADBI-SNAWJCMRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.24, ALogP 1.81, HBA 4, HBD 1, PSA 64.99, QED 0.79
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O
InChIKey: FPUXKXIZEIDQKW-VKMVSBOZSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.4, ALogP -0.34, HBA 9, HBD 2, PSA 128.59, QED 0.41