lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: VBWQYWAUTRYAIK-OUKQBFOZSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.49, ALogP 4.37, HBA 5, HBD 3, PSA 113.37, QED 0.22
Compound (SMILES): COc1ccc(/C=C2/C(=O)NC(=S)N(C3CC3)C2=O)cc1CN1C(=O)c2ccccc2C1=O
InChIKey: JLHVYIDEZZLOIB-WQRHYEAKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.5, ALogP 2.28, HBA 6, HBD 1, PSA 96.02, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3n2)cc1
InChIKey: KQQBKFBKHWVXLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.36, ALogP 3.89, HBA 7, HBD 1, PSA 94.55, QED 0.55
Compound (SMILES): NC1=NCC(O)=C1c1nc2ccccc2[nH]1
InChIKey: VTRFMCBBNNFRSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.23, ALogP 1.2, HBA 4, HBD 3, PSA 87.29, QED 0.67
Compound (SMILES): CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC
InChIKey: OGYZPWONPFHXSP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.37, ALogP 4.19, HBA 7, HBD 0, PSA 79.75, QED 0.61
Compound (SMILES): CCOC(=O)Nc1c(O)ccc2oc(C)c(-c3ccccc3)c12
InChIKey: UYFCDLRHIUOKBH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 4.68, HBA 4, HBD 2, PSA 71.7, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: WVHCLZPALYLBHE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.47, ALogP 4.11, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: LJSJHQPPRDKXKM-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.88, ALogP 3.25, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: CHPAPTSDPCPNQG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.88, ALogP 2.62, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCC1
InChIKey: KZESHXARDBIGIJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.33, ALogP 2.44, HBA 3, HBD 0, PSA 49.03, QED 0.84
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: QUMKLAXEIXEITO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.61, ALogP 5.4, HBA 5, HBD 2, PSA 100.52, QED 0.38
Compound (SMILES): COc1cc(C(=O)Nc2cccc3ncccc23)cc(OC)c1OC
InChIKey: DWJVKOVVZRQBFA-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.36, ALogP 3.51, HBA 5, HBD 1, PSA 69.68, QED 0.77
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: NAFCUUYUMTUTFQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.37, ALogP 3.28, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: FWUURSFWONSINN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.35, ALogP 1.86, HBA 7, HBD 3, PSA 136.31, QED 0.48
Compound (SMILES): CCOc1cc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc(OCC)c1OCC
InChIKey: LERBREGYWIEUDY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.58, ALogP 3.57, HBA 11, HBD 1, PSA 131.45, QED 0.37
Compound (SMILES): Cc1cccc(OCCn2c(=O)sc3ccccc32)c1
InChIKey: RERWHIDOAHVXHA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.37, ALogP 3.45, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1N1CCCCC1)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: DTCGUDSIAZLRCE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.39, ALogP 1.87, HBA 5, HBD 0, PSA 84.81, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCC4)cc1
InChIKey: VKCSIFCPBDIWDM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 308.41, ALogP 3.91, HBA 4, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)NC1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: KWIJYMKEGXIJQW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 3.08, HBA 6, HBD 3, PSA 101.16, QED 0.59
Compound (SMILES): O=C(O)CCN1c2cccc3cccc(c23)S1(=O)=O
InChIKey: POOSGVLHQTXQKI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.3, ALogP 1.82, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): Cc1cc(C)c(OCC(O)CN2CCN(c3ccccn3)CC2)c(C)c1.Cl
InChIKey: JOKUXBYZMNBUOW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.48, ALogP 2.57, HBA 5, HBD 1, PSA 48.83, QED 0.86
Compound (SMILES): COc1cccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc12
InChIKey: NZYKPRXPWLVOLJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.3, ALogP 3.52, HBA 6, HBD 0, PSA 78.36, QED 0.54
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cl)cn1
InChIKey: QHNLBUAXPMNEJQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.69, ALogP 1.79, HBA 6, HBD 1, PSA 102.95, QED 0.68
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1
InChIKey: BWRFSTMSDJRPBT-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 367.45, ALogP 4.79, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N2CCCCC2)c2c1CCN(Cc1ccccc1)C2
InChIKey: NFWFNKQJHIUIBD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.59, ALogP 4.49, HBA 5, HBD 0, PSA 46.4, QED 0.74
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Br)cc(Br)cc1Br
InChIKey: WXEYTYTXGFLWAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 498, ALogP 3.89, HBA 5, HBD 1, PSA 83.41, QED 0.5
Compound (SMILES): COc1cc(CN2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)cc(OC)c1
InChIKey: JYGSBUIYZPBTFI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.47, ALogP 2.27, HBA 6, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCc2ccc3[nH]c(C)cc3c2)cc(OC)c1OC
InChIKey: PPPCHLPDWBVBCN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 3.43, HBA 4, HBD 2, PSA 72.58, QED 0.71
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIKey: JJENZDJUQWZMDP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.43, ALogP 2.18, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CCOc1cc(/C=C2\N=C(C)OC2=O)cc(Br)c1OCC(=O)OC
InChIKey: RXYBPOAEJAPGSV-SDQBBNPISA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.21, ALogP 2.72, HBA 7, HBD 0, PSA 83.42, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)cc1
InChIKey: FWGNVHOQUMHFRD-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 255.29, ALogP 3.57, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCCCC3)c12
InChIKey: WCYGMKRLXIWQNS-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 = 3950.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.43, ALogP 3.35, HBA 5, HBD 1, PSA 54.7, QED 0.87
Compound (SMILES): CCc1nnc(NC(=O)CN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)s1
InChIKey: BGTAAGMXQXGELF-JYRVWZFOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.57, ALogP 2.96, HBA 9, HBD 1, PSA 93.65, QED 0.51
Compound (SMILES): COC(=O)c1cc2ccsc2n1Cc1nc(-c2ccc(OC)cc2)oc1C
InChIKey: JSUBQMSCJZKHGE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.44, ALogP 4.51, HBA 7, HBD 0, PSA 66.49, QED 0.48
Compound (SMILES): CN(C)c1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: RQXAMIVLWHVMOX-CMDGGOBGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.28, ALogP 2.78, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(F)cc1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: IYRSAHAOTHAACT-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 325.39, ALogP 4.71, HBA 3, HBD 2, PSA 61.27, QED 0.8
Compound (SMILES): COC(=O)c1cn(CC(=O)NCc2cccs2)c2ccccc12
InChIKey: UYSSLPKTQNZQQQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.39, ALogP 2.81, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIKey: BTJIXTJOZVBTOL-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 361.85, ALogP 3.82, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): O=C(O)CCn1c(SCc2ccccc2)nc2ccccc21
InChIKey: CJNLUAPDQIJRJN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.39, ALogP 3.8, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): Cc1ccccc1N1C(=O)N(c2cccc(C(F)(F)F)c2)C2CS(=O)(=O)CC21
InChIKey: PYBHVKNHDKMSIR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.42, ALogP 3.63, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2cc(-c3ccc4ccccc4n3)c(=O)oc2c1
InChIKey: ZYAUDQGQDFMAAC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.41, ALogP 4.96, HBA 5, HBD 0, PSA 69.4, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)cc1
InChIKey: RENFGOBSKUKSAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.58, ALogP 3.52, HBA 6, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)CN2C(=O)C3CCCN3C2=O)cc1
InChIKey: RXACAGTWPFPNKS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.35, ALogP 1.45, HBA 4, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc(Cl)s1)c1ccc(Cl)cc1
InChIKey: HQNBPLXCQBWZFA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.38, ALogP 5.78, HBA 4, HBD 0, PSA 57.69, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: AZDDPFABKFMSPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.5, ALogP 1.51, HBA 6, HBD 0, PSA 90.24, QED 0.55
Compound (SMILES): CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cccc3ccccc23)nc2ccccc21
InChIKey: XLUZAIHFAFRRMU-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 457.53, ALogP 4.46, HBA 6, HBD 1, PSA 90.29, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccc(C)s3)cs2)cc1
InChIKey: AHFUOIPGUBAFMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.45, ALogP 5.13, HBA 4, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: ZOPGONKTHBJPHR-YBFXNURJSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.44, ALogP 3.53, HBA 6, HBD 3, PSA 123.19, QED 0.46
Compound (SMILES): O=S(=O)(Nn1cnnc1)c1ccccc1Cl
InChIKey: YTXOFXXWEMIXEL-UHFFFAOYSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 258.69, ALogP 0.86, HBA 5, HBD 1, PSA 76.88, QED 0.89
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN(C)C)C4C(=O)NC2CCCC(C)C2C)c1
InChIKey: OMYYDNCOXUGSHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.72, ALogP 3.29, HBA 5, HBD 2, PSA 90.98, QED 0.5
Compound (SMILES): O=C(CNCc1ccco1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.O=C(O)C(=O)O
InChIKey: JJOHYCADOUHCQJ-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 377.47, ALogP 2.18, HBA 5, HBD 2, PSA 91.65, QED 0.77
Compound (SMILES): CC(=O)NCc1nnc2c3ccccc3c(-c3ccccc3)nn12
InChIKey: CSWILLDPSWTCBK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.35, ALogP 2.58, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): CCOP(=O)(Nc1cccc2ccccc12)OCC
InChIKey: HBQFSYRISNJJIE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.28, ALogP 4.43, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1
InChIKey: XTDPAIHXFDXTKX-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 353.37, ALogP 2.27, HBA 5, HBD 2, PSA 87.07, QED 0.78
Compound (SMILES): Cc1nc2ccccc2c2c1CC(C(C)(Cl)Br)O2
InChIKey: HIELOUZGQULWCY-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  3820 nM (pChEMBL 5.418000221252441)
Descriptors: MW 326.62, ALogP 4.2, HBA 2, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): Cn1cccc1/C=C1\CC(C(C)(C)C)C/C(=C\c2cccn2C)C1=O
InChIKey: KMWDDFMSYYVYDH-YXLFCKQPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.48, ALogP 4.86, HBA 3, HBD 0, PSA 26.93, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2ccc(Oc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)CC1
InChIKey: LXSKJZACELIGDN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.36, ALogP 4.07, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): COc1cc(C)ccc1OCc1cc(C(=O)NCCN2CCOCC2)no1
InChIKey: WLMFMKGWWMLBPI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.43, ALogP 1.63, HBA 7, HBD 1, PSA 86.06, QED 0.75
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F
InChIKey: IHEWBXOGQLEYQR-NRFANRHFSA-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 579.65, ALogP 2.79, HBA 9, HBD 1, PSA 123.71, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCCC1
InChIKey: CHDHJASAMSWOTG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.43, ALogP 3.2, HBA 7, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): Cc1ccc(-n2c(C)cc3c2CC(C)(C)CC3=O)cc1C
InChIKey: PFNAKNKFWAVWRH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.4, ALogP 4.56, HBA 2, HBD 0, PSA 22, QED 0.75
Compound (SMILES): Cn1ccnc1SCCNC(=O)CCc1nnc(CCCCc2ccccc2)o1
InChIKey: JZGXQJUQALQQAV-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.55, ALogP 3.21, HBA 7, HBD 1, PSA 85.84, QED 0.36
Compound (SMILES): C=CCN(Cc1nc(-c2cc(OC)ccc2OC)oc1C)C1CCS(=O)(=O)C1
InChIKey: KWUBJMIPYRUUFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.5, ALogP 2.84, HBA 7, HBD 0, PSA 81.87, QED 0.62
Compound (SMILES): Cc1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1
InChIKey: NTTCAWVBJZEFQX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.36, ALogP 2.03, HBA 5, HBD 1, PSA 75.44, QED 0.94
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/c3cccs3)S2)c1
InChIKey: WSCBLVGRDSUBDR-LCYFTJDESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.41, ALogP 4.14, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)c(C)c1
InChIKey: BKNRBQABYAQMLW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.41, ALogP 2.39, HBA 6, HBD 1, PSA 89.77, QED 0.79
Compound (SMILES): COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)C(c3cccc(F)c3)C1CC2
InChIKey: BKGCBQQOVSYANO-SDNWHVSQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.45, ALogP 4.65, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(N)ccc21
InChIKey: LVKPSJYPXBVNCF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.35, ALogP 2.89, HBA 5, HBD 2, PSA 94.29, QED 0.85
Compound (SMILES): Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)cc1
InChIKey: KLZUAAIQWWKGDN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.56, ALogP 5.68, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): COc1ccc(-c2csc(NC(=O)COC(=O)Cc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: GNNZRESNOPTPFG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.33, ALogP 4.85, HBA 6, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): O=C(Cc1csc(-c2ccccc2)n1)NCc1ccccc1F
InChIKey: ZWSKQMQRYVNULC-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 326.4, ALogP 3.81, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)nc1C
InChIKey: AGUSIXSKWXWLOG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.4, ALogP 2.76, HBA 5, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cccs1
InChIKey: LGTOSFDVWHALAM-TWGQIWQCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 1.32, HBA 5, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(C)cc4)ccc3o2)cc1
InChIKey: HCJGZHRCDDBXLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.45, ALogP 4.91, HBA 4, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1
InChIKey: MIKQEOFKBDUYQN-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.46, ALogP 4.47, HBA 7, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CCN(CC)CCCNC(=O)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1
InChIKey: YNYCCCCIGYKPGZ-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 415.99, ALogP 5.43, HBA 3, HBD 2, PSA 48.13, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2)nc1
InChIKey: NIPKIXLTWQXXEE-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 215.21, ALogP 2.73, HBA 4, HBD 1, PSA 68.06, QED 0.63
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCc2sccc2C1c1ccc(OC(F)(F)F)cc1
InChIKey: RXXNJYLMCFRUCQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.47, ALogP 5.12, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)no1
InChIKey: GZPHBMNXNJJBPY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 371.38, ALogP 3.08, HBA 8, HBD 1, PSA 124.05, QED 0.4
Compound (SMILES): COC(=O)/C(=C\c1ccc(O)cc1)c1nc2ccccc2[nH]1
InChIKey: YIVMQMJPWIGZAF-RAXLEYEMSA-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 294.31, ALogP 2.98, HBA 4, HBD 2, PSA 75.21, QED 0.57
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1
InChIKey: ZQXMHIGTNCXFHX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.52, ALogP 2.69, HBA 6, HBD 1, PSA 109.16, QED 0.59
Compound (SMILES): COc1ccc(N2C(C)=CC(=Cc3sc4ccccc4[n+]3C)C=C2C)cc1.[I-]
InChIKey: MNGFJCXMFRDSBV-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.52, ALogP 5.45, HBA 3, HBD 0, PSA 16.35, QED 0.57
Compound (SMILES): Cl.c1ccc(-c2ccccc2OCCOCCN2CCc3ccccc3C2)cc1
InChIKey: ALHOPZYQNRYVJB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.5, ALogP 4.81, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): Cc1ccc(-n2ncc3c(O)ncnc32)c(C)c1
InChIKey: AIQYAGCWQZIFBM-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 240.27, ALogP 2.14, HBA 5, HBD 1, PSA 63.83, QED 0.71
Compound (SMILES): CC(Nc1ccc2c(c1)CCC2)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: WDUWYNYCPVJTHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 313.36, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1
InChIKey: DQXGIIWYNDXDBA-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 440.51, ALogP 2.84, HBA 8, HBD 2, PSA 106.23, QED 0.34
Compound (SMILES): Clc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1
InChIKey: GWYYCGQQCOOEHB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.24, ALogP 5.6, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): COc1cc(NC(C)C(=O)N2CC(C)OC(C)C2)cc(OC)c1
InChIKey: VVZHXXVXEFAKDI-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 322.41, ALogP 2.14, HBA 5, HBD 1, PSA 60.03, QED 0.9
Compound (SMILES): CC1CN(CCOc2ccccc2-c2ccccc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: BGFDZHYJZQJEHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.43, ALogP 3.84, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1ccnc(CSC(=N)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FUUPKHGOBXZVGE-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 341.36, ALogP 4.39, HBA 4, HBD 2, PSA 58, QED 0.64
Compound (SMILES): C=CCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: XCYBRDXOUXNTHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.45, ALogP 0.94, HBA 8, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): COc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCC(N)=O.Cl
InChIKey: VALKHAMCAKDTLE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.87, ALogP 3.03, HBA 4, HBD 3, PSA 89.37, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2cccc(C(F)(F)F)c2)no1
InChIKey: GGQGWRRZOPOEMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.47, ALogP 5.28, HBA 8, HBD 2, PSA 106.07, QED 0.25
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(C)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: VAEZBWVSGYFAPK-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 342.4, ALogP 4.75, HBA 4, HBD 1, PSA 65.61, QED 0.87