lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QPHSFTYRIDFEGI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.62, ALogP 3.81, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1nc(-c2cccs2)ns1
InChIKey: KGSOZLAVGWDJFW-BQYQJAHWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.85, ALogP 4.57, HBA 5, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: QXGAWKUUZYXOFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.46, ALogP 3.92, HBA 8, HBD 1, PSA 112.02, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)CCNC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: ASBGMTLKHWYWKP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.86, ALogP 2.78, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): COc1cccc(NC(S)=Nc2ccc(O)cc2)c1
InChIKey: QMAJUXRVBPSIHG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.35, ALogP 3.43, HBA 3, HBD 3, PSA 53.85, QED 0.46
Compound (SMILES): CC(C)Cc1nnc(NC(=O)Cc2cccs2)s1
InChIKey: SIILNOLGPIOEMP-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 281.41, ALogP 2.98, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Oc1ccc(CN2CCc3ccccc3C2)c2cccnc12
InChIKey: ZCKNVVFRDNVGHS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.37, ALogP 3.5, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: GORVCJLRJSSJQF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.46, ALogP 3.59, HBA 5, HBD 0, PSA 76.3, QED 0.65
Compound (SMILES): O=C(CCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: MSALEWQEIDLQLJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.49, ALogP 2.65, HBA 7, HBD 1, PSA 91.56, QED 0.46
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: DGPFOYXAWRJZHK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.53, ALogP 4.28, HBA 7, HBD 1, PSA 83.72, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1.Cl
InChIKey: QBCMXLILEKXZAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.31, ALogP 0.85, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1
InChIKey: YPWDFHDOOAKSOA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.31, ALogP 2.25, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C
InChIKey: ULZGAVWAWYNURC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.32, ALogP 2.43, HBA 4, HBD 2, PSA 90.19, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1
InChIKey: IOQFUVOSIWJDOG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.33, ALogP 3.29, HBA 5, HBD 1, PSA 76.49, QED 0.59
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccco2)on1
InChIKey: FXRZKSCRXGWEBR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.72, ALogP 4.15, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1
InChIKey: QZVLALCHSFACLK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): Cc1c(CNCCc2ccccc2)c(C(=O)O)c(C)n1-c1ccccc1
InChIKey: PRPNEKPFNNNJHG-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 348.45, ALogP 4.12, HBA 3, HBD 2, PSA 54.26, QED 0.63
Compound (SMILES): COC(=O)CC(c1ccc(C(C)C)cc1)n1cccc1
InChIKey: SXYLUXYGBGGRPG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.36, ALogP 3.76, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCC2CCCCC2)ccc1OC
InChIKey: NOFQDFHKAYPLFT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.6, ALogP 4.22, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: GGRWZBVSUZZMKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.72, ALogP 2.64, HBA 2, HBD 1, PSA 55.17, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCCn1ccnc1
InChIKey: FVRGPEVGUYERKB-VBKFSLOCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.97, ALogP 3.33, HBA 6, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc2nc(SCc3ccc(F)cc3)n(C)c2c1
InChIKey: DRLPJQAKMZLDHY-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 419.53, ALogP 5.24, HBA 4, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): CSc1nsc(SCC(=O)N2CCCc3ccccc32)n1
InChIKey: VNDZPDBBYMCVNQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.5, ALogP 3.33, HBA 6, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(OCC)cc1
InChIKey: MWGHVHQXSRFZSB-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 344.33, ALogP 1.47, HBA 10, HBD 1, PSA 131.18, QED 0.66
Compound (SMILES): CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: UNBRKDKAWYKMIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): F[B-](F)(F)F.O=[N+]([O-])c1ccc2[nH]c(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)nc2c1
InChIKey: BFEQAKYVJQLGNT-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 469.52, ALogP 6.75, HBA 3, HBD 1, PSA 75.7, QED 0.17
Compound (SMILES): O=C1SC(c2ccccc2)=C/C1=C\N1CCCCC1
InChIKey: OSXGYYAJBRUXAH-WYMLVPIESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.39, ALogP 3.67, HBA 3, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: IDLHNQKIBWNWMH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.56, ALogP 4.06, HBA 9, HBD 1, PSA 99.88, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIKey: TXQVQPSKCVXJKG-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 439.56, ALogP 2.37, HBA 5, HBD 1, PSA 103.86, QED 0.68
Compound (SMILES): COCCOc1cc(NC(=O)c2sccc2Oc2ccc([N+](=O)[O-])cc2F)c(Cl)cc1Cl
InChIKey: NVDWMLOJEDWBBD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.32, ALogP 6.17, HBA 7, HBD 1, PSA 99.93, QED 0.21
Compound (SMILES): CCOC(=S)SCc1cn2ccc(C)cc2n1
InChIKey: YNJALGVTFFIBEX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.39, ALogP 3.2, HBA 5, HBD 0, PSA 26.53, QED 0.8
Compound (SMILES): CC(OC(=O)c1ccccc1Oc1ccccc1)C(=O)NC1CC1
InChIKey: MJPJDLKATYNOBX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.36, ALogP 3.3, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1ccc(-c2cc3nc(CCl)nc(O)c3s2)cc1
InChIKey: XLUDIMYKVDCTEL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.77, ALogP 3.81, HBA 5, HBD 1, PSA 55.24, QED 0.75
Compound (SMILES): O=C(CSc1nnc2ccccn12)NCc1ccco1
InChIKey: PTYXAKVMINRVRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.33, ALogP 1.73, HBA 6, HBD 1, PSA 72.43, QED 0.72
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2cc(CN3CCOCC3)cs2)C2=C(O)CCCC2=N1
InChIKey: ZYOGLHLKFUKDNH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 463.6, ALogP 5.03, HBA 6, HBD 2, PSA 74.16, QED 0.65
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: ZATJMMZPGVDUOM-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.44, ALogP 6.02, HBA 5, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): CC(=O)Nc1sc2c(c1C(c1ccccc1)N1CCOCC1)CCCC2
InChIKey: HENWYWSAKFBRCR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.52, ALogP 4.01, HBA 4, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCCc1cc(NC(=O)CCl)n(-c2ccccc2)n1
InChIKey: JFZBHJLHWLTYRN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 277.76, ALogP 3, HBA 3, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(NC(=O)c4cccc(OC)c4)nc3C2)cc1
InChIKey: IEKDGNYZVCBUDR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.44, ALogP 3.66, HBA 6, HBD 1, PSA 90.41, QED 0.7
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)cnn2c(N)c1-c1ccccc1
InChIKey: HOXLUNPGBHFNJP-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 318.36, ALogP 4.09, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): CCOc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: AMCBEMSTJDDEIJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): CC(C)c1ccccc1-n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O
InChIKey: QGUAZMVPIFZOPA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.57, ALogP 4.82, HBA 7, HBD 1, PSA 90.29, QED 0.24
Compound (SMILES): CCOC(=O)CNc1nc(C(C)(C)C)nc2c1nnn2Cc1ccccc1Cl
InChIKey: LRNLOKTWTOHGOL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.89, ALogP 3.2, HBA 8, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIKey: CBIMBZLLSIPKJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 3.04, HBA 4, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccc(Cl)c1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: YVPUHCJLDDRJSF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.17, ALogP 4.84, HBA 5, HBD 2, PSA 80.09, QED 0.42
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C\C(=O)O)CC2)cc1
InChIKey: RYPFIQYMRCTAJV-KHPPLWFESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.44, ALogP 2.54, HBA 4, HBD 2, PSA 89.95, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)o1
InChIKey: ZJSBTGFSUSSADM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.4, ALogP 3.13, HBA 5, HBD 1, PSA 96.69, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(n2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)CC1
InChIKey: XOYUYUOBRWHYEZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.47, ALogP 2.87, HBA 7, HBD 1, PSA 85.79, QED 0.8
Compound (SMILES): CCOCCCNCc1c(Cl)cccc1Cl
InChIKey: WGJIHSTVZZDWQY-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 262.18, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: XTLXHMQPLGBQFX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.46, ALogP 0.57, HBA 9, HBD 0, PSA 96.94, QED 0.6
Compound (SMILES): CC1(C)C(C(=O)NCc2ccco2)C1(C)C
InChIKey: OWQBKSNEDAEYBI-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 221.3, ALogP 2.58, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): Cc1cccc(-n2ncc3c(NC4CCCC4)ncnc32)c1
InChIKey: PXWHLXVJZSXSIW-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.37, ALogP 3.48, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc1
InChIKey: GZJBSCBHENRIDX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.37, ALogP 3.91, HBA 5, HBD 1, PSA 81.43, QED 0.44
Compound (SMILES): Oc1nc(Nc2ccc(F)cc2)sc1/C=C1\C=Nc2ccccc21
InChIKey: KNJUXYSNGWKXAP-PKNBQFBNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 4.99, HBA 5, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): c1ccc2c(SCc3cn4cccnc4n3)ncnc2c1
InChIKey: GEBZKWOJZFSOJI-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 293.36, ALogP 2.96, HBA 6, HBD 0, PSA 55.97, QED 0.43
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)c(C)c1
InChIKey: BVFYXWCYKCSSED-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.54, ALogP 4.64, HBA 7, HBD 1, PSA 85.84, QED 0.43
Compound (SMILES): C#CCSc1nsc(SCC#C)c1C#N
InChIKey: XWYJKRZSAPDODU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.37, ALogP 2.47, HBA 5, HBD 0, PSA 36.68, QED 0.61
Compound (SMILES): COc1cc(N=Nc2ccc3ccccc3c2)ccc1O
InChIKey: GROKUDWFNHFFSO-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 278.31, ALogP 4.97, HBA 4, HBD 1, PSA 54.18, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)OCc2cc3ccccc3nc2O)cc1
InChIKey: JXOALXKWNWKANJ-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 323.35, ALogP 3.23, HBA 5, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): CCc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1
InChIKey: QGXRNGSGLCGRMX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.55, ALogP 4.24, HBA 6, HBD 1, PSA 78.25, QED 0.59
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(O)CCCC2=N1
InChIKey: VJTHZKHVLAMBLL-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 370.42, ALogP 3.49, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2C/C=C/c2ccccc2)n(C)c1=O
InChIKey: JODZPCBJSRWBIJ-UXBLZVDNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.43, ALogP 2.35, HBA 8, HBD 1, PSA 86.99, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)c2cccc(N)c2)cc1C
InChIKey: OLVMPYGFMSAMBB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 225.29, ALogP 3.12, HBA 2, HBD 1, PSA 43.09, QED 0.63
Compound (SMILES): CCCn1c(=O)nc(NCc2ccccc2OC)[nH]c1=O
InChIKey: PUMGHNATPNQXDM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 0.96, HBA 6, HBD 2, PSA 89.01, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccccc2)ccc1=O
InChIKey: YDIJIHLWJXAAHV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.51, ALogP 2.74, HBA 8, HBD 2, PSA 123.05, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CCCc1ccccc1
InChIKey: YNXKHDBLCWJMFO-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 476.56, ALogP 2.52, HBA 7, HBD 1, PSA 79.16, QED 0.44
Compound (SMILES): NNC(=O)C(=O)Nc1ccc(O)cc1
InChIKey: SVFHRKNQNBIWCE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 195.18, ALogP -0.68, HBA 4, HBD 4, PSA 104.45, QED 0.16
Compound (SMILES): CN1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIKey: JUTNPNBAQUDRSX-VAQFQWRASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 2.46, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): C=Cc1ccc(CSc2nnc(C)n3c2cc2occc23)cc1
InChIKey: BXMGBXMPBVQDRB-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 321.41, ALogP 4.72, HBA 5, HBD 0, PSA 43.33, QED 0.51
Compound (SMILES): Cc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)C(=O)Nc4ccccc4C)cc3)nc2s1
InChIKey: BMGDQOOXOZUDEG-WOJGMQOQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.52, ALogP 3.89, HBA 8, HBD 1, PSA 109.38, QED 0.35
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2N1
InChIKey: CUXRYUNYEIOFHG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.37, ALogP 1.77, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): COc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2C2CCCCC2)cc1
InChIKey: MVGUQUVPZOSVAQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.53, ALogP 3.98, HBA 3, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CCCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N
InChIKey: WWRZBXNMCDMKHB-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 380.54, ALogP 5.74, HBA 6, HBD 0, PSA 73.36, QED 0.49
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(O)nc2ccccc12
InChIKey: YPSPENBNSISPNA-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 362.34, ALogP 2.39, HBA 6, HBD 1, PSA 96.8, QED 0.57
Compound (SMILES): Nc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3c(c(C(F)(F)F)c12)CCC3
InChIKey: BMKAUMDPAJJEGO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.86, ALogP 4.97, HBA 4, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): C[C@@]12CC[C@@H]3c4ccc(O)cc4C[C@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-DFYCQNRSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)nc(C)n3C)c1
InChIKey: BBNBOOAZPXCMTQ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.34, ALogP 3.44, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(O)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIKey: ZBBHBWFSNUXLEE-VGOFMYFVSA-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 447.29, ALogP 5.02, HBA 4, HBD 1, PSA 72.19, QED 0.48
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC1OCC(O)C(O)C1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
InChIKey: ORKLEZFXASNLFJ-CNSXQYHSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 944, ALogP 1.63, HBA 17, HBD 7, PSA 274.14, QED 0.08
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12
InChIKey: JQVVYVAFXFRXTE-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 385.46, ALogP 2.92, HBA 7, HBD 1, PSA 78.51, QED 0.63
Compound (SMILES): Nc1ccc(Nc2ccccc2N)cc1
InChIKey: DDLOISMWPUUWPL-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 199.26, ALogP 2.59, HBA 3, HBD 3, PSA 64.07, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c3c(S)ncnc3c2c1
InChIKey: OPSQLIZRTSSPAW-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 215.28, ALogP 2.71, HBA 3, HBD 2, PSA 41.57, QED 0.45
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nncn3c2cc2occc23)c1
InChIKey: NULYOQQUAMSFRU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.42, ALogP 3.82, HBA 6, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Nc3ccccc3)cc12
InChIKey: RKBOFHAWKFPLIT-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.48, ALogP 3.94, HBA 4, HBD 2, PSA 60.5, QED 0.73
Compound (SMILES): CCN1CCCC1CNC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)oc2C)CC1
InChIKey: XIDPKWNHTMGYLI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.46, ALogP 4.23, HBA 5, HBD 1, PSA 61.61, QED 0.63
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1
InChIKey: CCPPQODSFRAKIS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.52, ALogP 3.67, HBA 7, HBD 0, PSA 80.68, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1
InChIKey: KYIWXQOFAPTVCE-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 385.45, ALogP 4.05, HBA 6, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)CCc1ccc(OC)cc1
InChIKey: LJZXGTGYBQFJEJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.51, ALogP 4.91, HBA 6, HBD 2, PSA 99.03, QED 0.43
Compound (SMILES): CCCc1cc(O)nc(SCC(N)=O)n1
InChIKey: MISINXDMDMFTDO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.29, ALogP 0.71, HBA 5, HBD 2, PSA 89.1, QED 0.57
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc([N+](=O)[O-])o1
InChIKey: GMFTUXQMPOLTIV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.3, ALogP 2.96, HBA 7, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)cc1
InChIKey: GFFSJYBFMGNFNC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.49, ALogP 2.17, HBA 5, HBD 1, PSA 95.91, QED 0.84
Compound (SMILES): COc1ccccc1-c1cc(SC)c(C#N)c(=O)o1
InChIKey: OUQLNLLIMKLHQP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.31, ALogP 2.91, HBA 5, HBD 0, PSA 63.23, QED 0.8
Compound (SMILES): O=C(NC(=Nc1ccccc1)N1CCOCC1)Nc1ccccc1
InChIKey: JHSJBKOPQJXJGT-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 324.38, ALogP 2.83, HBA 3, HBD 2, PSA 65.96, QED 0.66
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1
InChIKey: QZTBVIHVLXPFAO-DGIAZZNKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.55, ALogP 5.07, HBA 5, HBD 1, PSA 73.81, QED 0.7
Compound (SMILES): CC1(C)CC2=Nc3ncnn3C(c3cccs3)C2=C(O)C1
InChIKey: GCCITDXKMDUWNJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.39, ALogP 3.65, HBA 6, HBD 1, PSA 63.3, QED 0.87