lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O
InChIKey: GLAAQZFBFGEBPS-UHFFFAOYSA-N
Target: Taste receptor type 2 member 31 (SINGLE PROTEIN), Homo sapiens
UniProt: P59538
Assay: Inhibition of human TAS2R31 receptor expressed in HEK293T cells overexpressing chimeric G-protein alpha-subunit
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O
InChIKey: KLAOKWJLUQKWIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1c(O)cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc1c2c34
InChIKey: KLAGYIBJNXLDTL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.25, ALogP 1.92, HBA 8, HBD 2, PSA 119.34, QED 0.42
Compound (SMILES): CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIKey: ZRVDANDJSTYELM-FXAWDEMLSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P17865
Assay: Inhibition of Bacillus subtilis FtsZ GTPase activity by enzyme-coupled assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 286.46, ALogP 5.55, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C
InChIKey: ADWFEADZGIHPDE-QGERINELSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: B7UUK1
Assay: Inhibition of bee venom PLA2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.61, ALogP 5.54, HBA 4, HBD 0, PSA 60.44, QED 0.44
Compound (SMILES): C/C=C/c1ccc(OC)cc1
InChIKey: RUVINXPYWBROJD-ONEGZZNKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 148.2, ALogP 2.73, HBA 1, HBD 0, PSA 9.23, QED 0.63
Compound (SMILES): C/C=C/c1ccc2c(c1)OCO2
InChIKey: VHVOLFRBFDOUSH-NSCUHMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 162.19, ALogP 2.45, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C
InChIKey: NPNUFJAVOOONJE-GFUGXAQUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 204.36, ALogP 4.73, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): CC1=CCC2CC1C2(C)C
InChIKey: GRWFGVWFFZKLTI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 136.24, ALogP 3, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: QUVGEKPNSCFQIR-UTOQUPLUSA-N
Target: Histone acetyltransferase KAT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92993
Assay: Inhibition of TIP60 in human HeLa cell extracts by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.48, ALogP 6.05, HBA 2, HBD 2, PSA 57.53, QED 0.34
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: YXHVCZZLWZYHSA-FPLPWBNLSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1 at 125 ug/mL
Measurement: IC50 = 76320 nM (pChEMBL 4.119999885559082)
Descriptors: MW 346.51, ALogP 6.5, HBA 2, HBD 2, PSA 57.53, QED 0.3
Compound (SMILES): CCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: CEUCMBLQZFAWPS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Non-competitive inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli assessed as dissociation constant for binary enzyme-inhibitor complex using NAD+ substrate by Lineweaver-Burk plot method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.45, ALogP 5.55, HBA 2, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O
InChIKey: APPXYONGBIXGRO-AIQWNVMPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of whole human gut bacterial beta-glucuronidase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 692.72, ALogP 7.33, HBA 11, HBD 8, PSA 209.12, QED 0.06
Compound (SMILES): CC(C)=CCC12Oc3cc(O)ccc3C1(O)Oc1cc(O)c([C@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3ccc(O)cc3O)c(O)c1C2=O
InChIKey: SUOXGDJCEWTZIZ-HCEROAJISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 708.72, ALogP 6.25, HBA 12, HBD 8, PSA 214.44, QED 0.08
Compound (SMILES): COc1cc2c(cc1O)C(Cc1ccc(O)cc1)NCC2
InChIKey: LVVKXRQZSRUVPY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.37, ALogP 2.84, HBA 4, HBD 2, PSA 50.72, QED 0.91
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: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
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 loop2 (unknown origin) by SPR analysis
Measurement: Kd = 531.9 nM (pChEMBL 6.269999980926514)
Descriptors: MW 438.34, ALogP -1.05, HBA 12, HBD 8, PSA 210.51, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)N(C)CC2
InChIKey: ZBKFZIUKXTWQTP-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 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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 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 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 450.4, ALogP -0.31, HBA 11, HBD 7, PSA 186.37, QED 0.3
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 = 2200 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: 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 = 10000 nM (pChEMBL 5)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 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 <= 15900 nM (pChEMBL 4.798999786376953)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
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: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 574.84, ALogP 5.63, HBA 6, HBD 4, PSA 99.38, QED 0.28
Compound (SMILES): CC1Oc2cc3oc4c(O)c(O)ccc4c(=O)c3c(O)c2C1(C)C
InChIKey: UMGNGSNVYJDUQS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 14444 nM (pChEMBL 4.840000152587891)
Descriptors: MW 328.32, ALogP 3.12, HBA 6, HBD 3, PSA 100.13, 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 D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by fluorescence assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from human recombinant ERbeta LBD by SPA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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: 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 424.71, ALogP 8.38, HBA 1, HBD 0, PSA 17.07, QED 0.36
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to CHO cells bearing transfected muscarinic acetylcholine receptor M3
Measurement: Ki = 0.329 nM (pChEMBL 9.479999542236328)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(Cc3cc(O)ccc3O)[C@@H](C)CC[C@]12C
InChIKey: JSPUCPNQXKTYRO-LWILDLIXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested for Cholesteryl ester transfer protein (CETP) inhibition by CETP-SPA assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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 by competitive displacement assay
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
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: 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 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
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 784.54, ALogP 0.67, HBA 22, HBD 13, PSA 377.42, QED 0.07
Compound (SMILES): C/N=C1\NC(=O)/C(=C\c2c[nH]c3ccccc23)N1C
InChIKey: UVIKYYAHZODERH-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 3075 nM (pChEMBL 5.510000228881836)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 268.32, ALogP 1.9, HBA 2, HBD 1, PSA 51.7, QED 0.8
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 at 125 ug/mL
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
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: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase-1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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 DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
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 DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 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 = 2500 nM (pChEMBL 5.599999904632568)
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 DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
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 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 = 13200 nM (pChEMBL 4.880000114440918)
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: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: 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 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP 3.48, HBA 6, HBD 0, PSA 66.88, QED 0.56
Compound (SMILES): C[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: YRBKDBZXOAEMOT-KVTDHHQDSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase assessed as p-nitrophenol release by spectrophotometrically
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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: Ki = 490 nM (pChEMBL 6.309999942779541)
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: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity against mouse TRPM8 expressed in T-REx HEK cells assessed as inhibition of menthol-induced increase in intracellular Ca2+ accumulation pre-incubated for 3 mins prior to menthol stimulation by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal brush border membrane maltase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
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 inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
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), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Inhibition of Plasmodium falciparum KRS expressed in Escherichia coli BL21 using tRNA(Lys) as substrate after 45 mins in presence of L-lysine by AMP-GLO assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation 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: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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 = 13300 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: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV/NS5 RNA-dependent RNA polymerase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.35, ALogP 0.1, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OS(=O)(=O)[O-])ccc1O.[K+]
InChIKey: OBHPUIPWBGHSKF-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of pig lens aldose reductase by spectrophotometry
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
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 AITC-induced increase in intracellular Ca2+ level
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
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 Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 by EROD assay
Measurement: IC50 = 2196 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
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 20 hrs by fluorescence polarization assay
Measurement: IC50 = 22.18 nM (pChEMBL 7.650000095367432)
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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.38, ALogP 0.34, HBA 9, HBD 5, PSA 149.82, QED 0.41
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 Jinan/15/90 H3N2 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: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
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 Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
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: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.57, ALogP 6.57, HBA 0, HBD 0, PSA 0, QED 0.27
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 358.39, ALogP 3.19, HBA 6, HBD 2, PSA 77.38, QED 0.87
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 in presence of replication protein A by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
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: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: IYIYMCASGKQOCZ-DJRRULDNSA-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 = 5699.9 nM (pChEMBL 5.239999771118164)
Descriptors: MW 353.51, ALogP 5.22, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C(=O)O
InChIKey: MBIZFBDREVRUHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 182.18, ALogP 1.4, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COC(=O)c1ccc(O)cc1O
InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): COC(=O)c1ccc(O)c(O)c1
InChIKey: CUFLZUDASVUNOE-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COC(=O)c1cc(O)cc(O)c1
InChIKey: RNVFYQUEEMZKLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DJSISFGPUUYILV-ZFORQUDYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 462.36, ALogP -0.15, HBA 11, HBD 7, PSA 207.35, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(O)cc1O
InChIKey: BRDIPNLKURUXCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(O)c(O)c1
InChIKey: KBPUBCVJHFXPOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(O)cc(O)c1
InChIKey: APHYVLPIZUVDTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): COc1cc(CC(=O)O)ccc1O
InChIKey: QRMZSPFSDQBLIX-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 182.18, ALogP 1.03, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1CC[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]2C1(C)C
InChIKey: RIXNFYQZWDGQAE-DFHVBEEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 498.75, ALogP 7.8, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1
InChIKey: IMIXFUXOSFSXPC-IYIVSNSKSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human tissue kallikrein-1 expressed in baculovirus infected insect cells using Abz-KLRSSQ-EDDnp as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 558.5, ALogP 4.43, HBA 11, HBD 7, PSA 194.21, QED 0.18
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O
InChIKey: KIGVXRGRNLQNNI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase by spectrophotometry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 346.29, ALogP 2.3, HBA 8, HBD 4, PSA 129.59, QED 0.53
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BTXWOKJOAGWCSN-JBYJGCOVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.74, ALogP 7.32, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: ITGZZZYNPULRNZ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 51.16, QED 0.92
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(ccc(O)c3O2)CCN1C
InChIKey: NEQWPVBUZDJIHK-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): COc1ccc2c(c1O)Oc1c(OC)ccc3c1[C@H](C2)N(C)CC3
InChIKey: IJSPIEAJJJWASA-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 51.16, QED 0.92
Compound (SMILES): COc1ccc2c(c1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: ZBTOEEFERPMYTH-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)Oc1c(O)ccc3c1[C@H](C2)N(C)CC3
InChIKey: VRFVDWALYCNYTM-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1ccc(O)cc1)NCC2
InChIKey: NKBBUUNAVOMVER-INIZCTEOSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.37, ALogP 2.84, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): COC(=O)[C@]1(C)[C@@H]2CC[C@@]3(C)CC4=CC(=O)[C@@H]5[C@](C)(CC[C@@H](O)[C@]5(C)CO)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O
InChIKey: WWVFRAVFOHSRSP-CKYRRACTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.72, ALogP 4.44, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: FMUNNDDBCLRMSL-DRRPMNBXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of recombinant human PTP1B using p-NPP as substrate assessed as inhibition constant incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: FMUNNDDBCLRMSL-PIGMOXAFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of recombinant human PTP1B using p-NPP as substrate assessed as inhibition constant incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 12180 nM (pChEMBL 4.909999847412109)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CCCCC/C=C/C=C/C=O
InChIKey: JZQKTMZYLHNFPL-BLHCBFLLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 152.24, ALogP 2.88, HBA 1, HBD 0, PSA 17.07, QED 0.25
Compound (SMILES): COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OC[C@@]21O
InChIKey: ZHPYEBFYLDGZKF-LEWJYISDSA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 22030 nM (pChEMBL 4.659999847412109)
Descriptors: MW 354.4, ALogP 3.62, HBA 5, HBD 2, PSA 68.15, QED 0.82
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)c(CC=C(C)C)c3O[C@@H]21
InChIKey: LDKAMVCGTURXMH-CPJSRVTESA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 392.5, ALogP 5.72, HBA 4, HBD 2, PSA 58.92, QED 0.65
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2O[C@H]2c4ccc(O)cc4OC[C@@H]32)O1
InChIKey: LWTDZKXXJRRKDG-KXBFYZLASA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79