lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Br)s1)Nc1ccc(Br)cc1
InChIKey: SURKDSUABTZSNB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.19, ALogP 3.58, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DFIQQHPBVDNEIJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.93, ALogP 5.79, HBA 4, HBD 1, PSA 60.33, QED 0.42
Compound (SMILES): N#Cc1cn(OCc2ccccc2)c(=O)[nH]c1=O
InChIKey: UOHHLVIQFQTRMZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.22, ALogP 0.04, HBA 5, HBD 1, PSA 87.88, QED 0.82
Compound (SMILES): COc1ccccc1-c1nnc(S)o1
InChIKey: DVGHKLUHJSFLIT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.24, ALogP 2.03, HBA 5, HBD 1, PSA 48.15, QED 0.77
Compound (SMILES): CC1(C)NOC(=O)c2ccccc2N1
InChIKey: DNGYJDTYIZRYML-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 192.22, ALogP 1.51, HBA 4, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NCc1ccncc1
InChIKey: FSTPOSLRLUYZRJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.32, ALogP 1.38, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: PTOYVIJBEHHAMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.48, ALogP 2.53, HBA 7, HBD 0, PSA 99.21, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(N/C=C2/CCCC2=O)cc1
InChIKey: NTEFZFFRKDTSKS-LUAWRHEFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.29, ALogP 2.69, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: NRCLILOYKYBEDY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Compound Profiling Methods: Strains expressing SCD1 or SCD5 as the sole desaturase, the human SCD1 and SCD5 genes were used to evaluate inhibition of SCD1/SCD5 using reduced growth as a surrogate for SCD inhibition. These yeast strains express human SCD1 or SCD5 from a plasmid harbored in a strain in which the yeast OLE1 gene is deleted.All compound profiling experiments were performed using the same basic protocol. Yeast were cultured using standard techniques in complete synthetic media lacking uracil and containing yeast nitrogen base supplemented with 2% (w/v) glucose (SD-Ura) Starter cultures were inoculated in 3 mL SD-Ura media containing 0.01% tween and 0.2 mM palmitoleic and oleic acid. Cultures were incubated overnight in a 30° C. shaker incubator (225 rpm). Saturated morning cultures were centrifuged, washed in SD-Ura media lacking TWEEN-20 and fatty acids, and then diluted 1:20 in fresh SD-Ura media also lacking TWEEN-20 and fatty acids. Cells were grown for 6 h to an  (optical density) of 0.4-0.8 at 30° C. with shaking.Compound stocks (10 mM in 100% DMSO) were arrayed into 384-round well, v-bottom polypropylene plates and diluted according to indicated dilution factors. Compound administration was performed in two separate steps. First, 15 μL of SD-Ura was dispensed into clear 384-well assay plates using a MULTIDROP Combi reagent dispenser. The diluted compound stock plates were then applied to the assay plates using an automated workstation (Perkin Elmer JANUS) outfitted with a 384-pin tool containing slotted pins that deliver 100 nL of compound. The cultures described above were centrifuged and washed with media lacking TWEEN-20 or oleic and palmitoleic acids. Cultures were then resuspended at a 2-fold concentrated  of 0.02 (final  of 0.0.01) in SD-Ura. 15 μL of diluted culture was then dispensed into the pinned assay plate to achieve 30 μL of the 1× culture (0.01) and a top drug concentration of 33.3 μM.After yeast delivery, assay plates were incubated under humidified conditions at 30° C. for 40 h. Yeast growth was monitored by reading the  of each well using a microplate reader (Perkin Elmer EnVision). Data were analyzed as follows. Raw data were processed by background subtracting and converting values to a percent of the nontreated condition for that strain [(EXP-0.035)/(DMSO-0.035)×100%].
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 395.39, ALogP 3.17, HBA 6, HBD 0, PSA 68.04, QED 0.68
Compound (SMILES): Cc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccc1
InChIKey: ISKJTOOAQYLOCI-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.32, ALogP 3.57, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: BMGWEDZKCXRPNQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.65, ALogP 3.98, HBA 2, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): C=CCn1c(S)nnc1-c1ccco1
InChIKey: YSDWGZLERHARHG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 207.26, ALogP 2.01, HBA 5, HBD 1, PSA 43.85, QED 0.62
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)N=C(c2ccccc2)CS4)c1
InChIKey: AXIAKNLNKJUQSM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.58, ALogP 4.99, HBA 7, HBD 1, PSA 76.35, QED 0.44
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3C3CCCCC3)SC2)cc1OC
InChIKey: GZKQZDCBXDRWEG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.47, ALogP 3.7, HBA 7, HBD 0, PSA 61.53, QED 0.83
Compound (SMILES): Cc1cc(-c2ccccc2)n2nc(C)c(C#N)c2n1
InChIKey: XGFNYRLYWZRFSQ-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 3298 nM (pChEMBL 5.480000019073486)
Descriptors: MW 248.29, ALogP 2.88, HBA 4, HBD 0, PSA 53.98, QED 0.66
Compound (SMILES): O=C(O)CN=C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: KAZLKSZVKKFVST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.35, ALogP 1.5, HBA 4, HBD 2, PSA 95.83, QED 0.64
Compound (SMILES): CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1
InChIKey: JBFWJJPWKGSFID-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.95, ALogP 2.61, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): [O-][n+]1c2ccccc2cc2ccccc21
InChIKey: HYGIWTYYBBTQAL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 195.22, ALogP 2.63, HBA 1, HBD 0, PSA 26.94, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c1C
InChIKey: NFJSJDPZIWMCCE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.44, ALogP 3.69, HBA 7, HBD 2, PSA 127.7, QED 0.41
Compound (SMILES): COc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1
InChIKey: XFVSNTJKANPRFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.39, ALogP 4.18, HBA 5, HBD 0, PSA 58.8, QED 0.72
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnnn2CC)c1
InChIKey: SXOFUVJDHIDQBJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.39, ALogP 1.6, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(Br)cc3)c2)cc1
InChIKey: ZMKKDLOZWPYUPM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.27, ALogP 5.55, HBA 4, HBD 1, PSA 64.4, QED 0.41
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CCC2
InChIKey: DHYAVFLICKKFEP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.41, ALogP 2.63, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)OC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: OGWWQHKPRFUJRK-LDADJPATSA-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 344.41, ALogP 4.55, HBA 4, HBD 0, PSA 55.02, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C3C4C=CCCC4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1OC
InChIKey: DZVSWFIBJVZBBT-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 471.57, ALogP 6.57, HBA 3, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: APQAZYHTLRCCQQ-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.79, ALogP 3.16, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): CCO[C@H]1OC(C(N)=O)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO
InChIKey: HYKLJHBXUOUBPA-ZQIUZPCESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.27, ALogP 2.68, HBA 4, HBD 2, PSA 81.78, QED 0.76
Compound (SMILES): O=C(OCC(=O)N1CCCCCC1)c1ccc(F)cc1F
InChIKey: VLUPREXXHBMRAW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.3, ALogP 2.52, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): COc1cccc(C(=O)c2cn(CC(=O)Nc3cccc(C(F)(F)F)c3)c3nc(C)ccc3c2=O)c1
InChIKey: VUBFSSQVVOITOJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.46, ALogP 4.6, HBA 6, HBD 1, PSA 90.29, QED 0.4
Compound (SMILES): Cc1cccc2nc(CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)cn12
InChIKey: MSHIMUGEPKRTPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.38, ALogP 3.72, HBA 6, HBD 1, PSA 89.12, QED 0.35
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2cccs2)cc1
InChIKey: VLTXYJZVQVRCEU-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 417.64, ALogP 5.08, HBA 4, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): CCOC(=O)OCC1OC(CCc2ccccc2)CCC1Oc1ccc(OC)cc1
InChIKey: YJHAZGIAAHLKAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.5, ALogP 4.8, HBA 6, HBD 0, PSA 63.22, QED 0.55
Compound (SMILES): N#Cc1cc(N)ccc1Sc1ccc(Cl)cc1
InChIKey: RXFCFVUSGXCZPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.75, ALogP 3.95, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N(C)C(=O)c2cc3c(s2)-c2ccccc2OC3)c1
InChIKey: YTUDCLSDTLCBMH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.46, ALogP 5.2, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12
InChIKey: NXWBERXPZCZKOR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.38, ALogP 2.91, HBA 5, HBD 1, PSA 67.75, QED 0.59
Compound (SMILES): CCOc1cc(CNCc2ccccn2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIKey: FMCCPBAVZPYDJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.48, ALogP 3.06, HBA 5, HBD 2, PSA 72.48, QED 0.71
Compound (SMILES): COC(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIKey: ZEYGNNFEZGOFOB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 414.39, ALogP 0.18, HBA 9, HBD 0, PSA 150.19, QED 0.36
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CCO/N=C2/[C@H]3O[C@@H]3[C@@H](O)[C@H]3[C@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)C=C[C@@H]1OC(C)=O
InChIKey: OBGRMNIKKVMVAD-JXHBJDOBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 584.58, ALogP 0.08, HBA 14, HBD 1, PSA 165.11, QED 0.15
Compound (SMILES): Nc1nc(N)c2ncc(C(=O)CCc3ccccc3)nc2n1
InChIKey: FTIAVTLGBFYVMV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.32, ALogP 1.4, HBA 7, HBD 2, PSA 120.67, QED 0.7
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: RCCFQVCDPJKLGH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 2.34, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2nc1O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YZOIKEMNVSDBIU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 543.67, ALogP 4.32, HBA 10, HBD 1, PSA 101.66, QED 0.37
Compound (SMILES): CCCC(C(=O)O)N1C(=O)/C(=C2\C(=O)N(C)c3ccccc32)SC1=S
InChIKey: PFVQMUISTIVVHL-OUKQBFOZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.46, ALogP 2.49, HBA 5, HBD 1, PSA 77.92, QED 0.64
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: NYWSWZRINZFKBP-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.38, ALogP 3.11, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1
InChIKey: CSBLXXUMXFKTGK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.6, ALogP 1.67, HBA 7, HBD 0, PSA 79.39, QED 0.65
Compound (SMILES): O=C1/C(=C\c2ccccn2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: YVKXFTNXJDGYPI-IZZDOVSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.84, ALogP 4.38, HBA 6, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): CCOc1ccccc1C1N=C(c2ccc(OC)cc2)CC(c2ccccc2O)N1
InChIKey: KZCJJZRQAGPNKE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.49, ALogP 5.02, HBA 5, HBD 2, PSA 63.08, QED 0.61
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2C)c1
InChIKey: LRKFVTXRQFLHSO-RHSMWYFYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.37, ALogP 3.22, HBA 3, HBD 1, PSA 35.83, QED 0.94
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIKey: MMIOHWUCIPXLNA-SDNWHVSQSA-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 308.45, ALogP 5.31, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)c1
InChIKey: BVVMKGWJOIWTNE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 396.85, ALogP 2.52, HBA 5, HBD 2, PSA 115.56, QED 0.7
Compound (SMILES): O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccco1
InChIKey: NDOFCZUILPRGLW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.37, ALogP 5.55, HBA 6, HBD 0, PSA 78.88, QED 0.29
Compound (SMILES): COc1ccc(CCN2CC(C(=O)NC3CCCCC3)CC2=O)cc1OC
InChIKey: CUGDUHCRIJGUNV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.48, ALogP 2.54, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): Cc1nnc(NC2=NCCC2)o1
InChIKey: JUVQJNOEIVXUFQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 166.18, ALogP 0.98, HBA 5, HBD 1, PSA 63.31, QED 0.68
Compound (SMILES): CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(OC)cc2)cc1OC
InChIKey: NJLLDFWHGQSEIE-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 3.4, HBA 7, HBD 2, PSA 83.82, QED 0.71
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SZRBSLBAFXAOFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.01, ALogP 2.1, HBA 6, HBD 2, PSA 86.68, QED 0.47
Compound (SMILES): Cn1ccnc1C(=O)c1cc(SCC(=O)NCc2ccccc2)nc2ccccc12
InChIKey: ISQCATXJPUSVCB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.51, ALogP 3.61, HBA 6, HBD 1, PSA 76.88, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: SSHMKHPXXGTLGA-QGOAFFKASA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.37, ALogP 3.27, HBA 4, HBD 2, PSA 91.64, QED 0.54
Compound (SMILES): CCn1cc(C(=O)NCc2ccccc2OC)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: OJFPZBZMVCYUJZ-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.59, ALogP 3.13, HBA 6, HBD 1, PSA 97.71, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1
InChIKey: STXIZMYPPBPKET-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.31, ALogP 2.72, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)co1
InChIKey: ULMVEMLCXMFMMN-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 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(S)=Nc2ccccc2)cc1
InChIKey: DERCFCKTYLGCHI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.51, ALogP 5.46, HBA 3, HBD 1, PSA 37.19, QED 0.37
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FXRFNUOUJQQXOG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.49, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCc1nc(O)c2ccccc2n1
InChIKey: KIQWJQYNHRBJPY-ZHACJKMWSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 5035.4 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.35, ALogP 3.1, HBA 6, HBD 1, PSA 81.54, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc4nc(N5CCCCC5)sc4c3)CC2)c1
InChIKey: FFFRXIWAOZKWPF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.58, ALogP 4.26, HBA 6, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): CC(=O)C(=Nc1ccc(Cl)cc1Cl)NNc1cccc(Cl)c1
InChIKey: BDIBTQWWJZOREX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.64, ALogP 4.88, HBA 3, HBD 2, PSA 53.49, QED 0.47
Compound (SMILES): CCCN1C=Nc2cccc3cccc1c23
InChIKey: OSWUZWNMNIMMSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 210.28, ALogP 3.73, HBA 2, HBD 0, PSA 15.6, QED 0.74
Compound (SMILES): O=C1CCCN1CCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: HHLINFBNTZXNGE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 2.49, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1
InChIKey: CDRYYXFKAKFKRQ-MXSCXNJPSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  18830 nM (pChEMBL 4.724999904632568)
Descriptors: MW 532.73, ALogP 4.78, HBA 6, HBD 2, PSA 77.4, QED 0.44
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1
InChIKey: RKAUNVHUSYTLEU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.92, ALogP 1.17, HBA 5, HBD 1, PSA 72.96, QED 0.79
Compound (SMILES): CC(Cl)C(=O)NNc1cccc(Cl)n1
InChIKey: ZXJRKLKRLVRTFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.09, ALogP 1.81, HBA 3, HBD 2, PSA 54.02, QED 0.48
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: YQWJEZFAPQMPSV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.94, ALogP 4.88, HBA 6, HBD 0, PSA 62.47, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)NN(C)c1nc2ccccc2nc1C(F)(F)F
InChIKey: POCREAFIBPVMBR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.34, ALogP 3.74, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): COc1cc(C(=S)N2CCCC2)ccc1OCc1ccc(C)cc1
InChIKey: AXQZTRFJDKEJEE-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.48, ALogP 4.35, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CNC(=O)c1cc2c(ccc3ccccc32)o1
InChIKey: YUQYROVDQRCBPA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.25, ALogP 2.95, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): Cn1ncc2c(ON=C(N)c3ccc(C(C)(C)C)cc3)ncnc21
InChIKey: HZHKVMFXFWRDBO-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 7399 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.39, ALogP 2.36, HBA 6, HBD 1, PSA 91.21, QED 0.45
Compound (SMILES): O=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NWCFGGGTZNZSRA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.81, ALogP 5.82, HBA 3, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1
InChIKey: BYQQNBDKRJXLHR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.65, ALogP 6.45, HBA 7, HBD 1, PSA 72.7, QED 0.2
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1
InChIKey: KUHQGGOUSNQDRM-KPKJPENVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.35, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): CN(NC1CC(=O)N(c2ccccc2)C1=O)c1ccccc1
InChIKey: BHWFXNIPQMTLOV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6835 nM (pChEMBL 5.170000076293945)
Descriptors: MW 295.34, ALogP 1.96, HBA 4, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(-c3ccoc3C)n2)cc1
InChIKey: XXNCMJCEPGDBFX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.26, ALogP 3.31, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(-n2c(C)cc(C=O)c2C)cc1
InChIKey: NCCDUMYZCJREKV-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.38, ALogP 3.75, HBA 3, HBD 0, PSA 25.24, QED 0.77
Compound (SMILES): Cl.N=c1[cH-][n+](-c2ccc(Cl)cc2)no1
InChIKey: XCJQMZJMEHPTEN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 195.61, ALogP 0.8, HBA 3, HBD 1, PSA 53.76, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: BKSWRXQBROKCRR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.46, ALogP 4.79, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC3CCCC3)c3ccco3)n2)o1
InChIKey: WNHKIMURVQWGSB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 494.58, ALogP 3.72, HBA 9, HBD 1, PSA 119.29, QED 0.38
Compound (SMILES): COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NC(C)CNc1ccc([N+](=O)[O-])cc1Cl
InChIKey: XNADVEVNGQBZMU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5790 nM (pChEMBL 5.236999988555908)
Descriptors: MW 451.87, ALogP 3.46, HBA 8, HBD 2, PSA 139.88, QED 0.44
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nc(O)c3ccccc3n2)c1C
InChIKey: XOWVLVHJQIUMGC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.49, ALogP 3.94, HBA 7, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): CC1(CCl)[N+]([O-])=C2CCCCC2=[N+]1[O-]
InChIKey: DAQVAKKJJHQIJG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.67, ALogP 1.43, HBA 2, HBD 0, PSA 52.14, QED 0.38