lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=NOC(COc3ccc(Cl)c4cccnc34)C2)cc1OC
InChIKey: HHPNFRYYBDRYME-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 398.85, ALogP 4.48, HBA 6, HBD 0, PSA 62.17, QED 0.61
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1
InChIKey: HULZOGAIIIXOPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 2.98, HBA 4, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccccc1
InChIKey: MEFUWXOTMYVOMN-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 328.42, ALogP 3.33, HBA 6, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl
InChIKey: ZFFLMXFLQCQDAX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.74, ALogP 2.79, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): COc1ccc(Cn2ccnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1
InChIKey: RHLFDSIZPBDFJO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.5, ALogP 3.63, HBA 6, HBD 2, PSA 85.25, QED 0.55
Compound (SMILES): O=C(CCN1C(=O)C2CCCCC2C1=O)NNC(=O)c1cccc(Cl)c1
InChIKey: MCRCFEWQYVPQEG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.83, ALogP 1.67, HBA 4, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)NCc1ccccc1
InChIKey: DOOVCFBYVURMRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.25, ALogP 1.26, HBA 5, HBD 1, PSA 90.06, QED 0.66
Compound (SMILES): O=C1NN=C(c2ccc(Cl)cc2)CC1c1cccc(Br)c1
InChIKey: FINJKUIRADDEAG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 12535.41 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.64, ALogP 4.11, HBA 2, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: QXXZINYBQQLSAR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.35, ALogP 3.73, HBA 5, HBD 0, PSA 52.08, QED 0.55
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4ccccc4C)ncnc32)cc1
InChIKey: CCSYLKZAGQXTIP-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.18, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COc1cc(OC)c(NC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1Cl
InChIKey: HCIBOFMYCXRYNI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.89, ALogP 5.16, HBA 3, HBD 2, PSA 66.59, QED 0.62
Compound (SMILES): Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)no1
InChIKey: OBMOZZGKEOKXDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.33, ALogP 2.74, HBA 6, HBD 2, PSA 112.74, QED 0.55
Compound (SMILES): Oc1nc(CN2CCCCC2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: GNPJUCCHELBILV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.51, ALogP 4.59, HBA 4, HBD 1, PSA 49.25, QED 0.85
Compound (SMILES): Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1
InChIKey: VERARRQMOABPGS-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 451.53, ALogP 2.18, HBA 9, HBD 0, PSA 91.36, QED 0.55
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cccs2)c(=O)n(C)c1=O
InChIKey: RPMQATVTIVOHAJ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 323.33, ALogP -0.23, HBA 9, HBD 1, PSA 113.39, QED 0.61
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1ccccc1OC)C1=C(O)CCCC1=N2
InChIKey: IMVOMHRWYFWRCU-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.37, ALogP 2.74, HBA 8, HBD 1, PSA 98.83, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccco1
InChIKey: CLGGIBKTTYRBJG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.33, ALogP 3.51, HBA 5, HBD 2, PSA 89.8, QED 0.75
Compound (SMILES): COCCn1nnnc1C(c1cccs1)N1CCN(c2cc(C)ccc2C)CC1.Cl
InChIKey: KOBSBJDSVWPQMA-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 412.56, ALogP 2.91, HBA 8, HBD 0, PSA 59.31, QED 0.59
Compound (SMILES): O=C1CCN(Cc2nnnn2CC2CCCO2)c2ccccc2N1
InChIKey: ISAUMRMSZOJOOF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.38, ALogP 1.2, HBA 7, HBD 1, PSA 85.17, QED 0.91
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cc1c(C(=O)O)c(C)cn1C
InChIKey: BNRPLRPBVOGSFY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.37, ALogP 2.39, HBA 5, HBD 2, PSA 97.63, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)C2)c1
InChIKey: LMTKCNLNXJQPOC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.48, ALogP 1.15, HBA 6, HBD 1, PSA 93.53, QED 0.8
Compound (SMILES): N#Cc1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: XANVKORFTYYQCZ-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 333.44, ALogP 5.15, HBA 5, HBD 1, PSA 62.7, QED 0.55
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: DWOGPMWWIZTYQB-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 414.44, ALogP 2.53, HBA 6, HBD 0, PSA 79.16, QED 0.57
Compound (SMILES): O=C(Nc1scc(-c2cccs2)c1C(=O)O)c1cccs1
InChIKey: AHBCTZJURANERV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.43, ALogP 4.49, HBA 5, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCCC(c2nc(-c3cccnc3)no2)C1
InChIKey: KOWAWXUFGDOPJW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.88, ALogP 3.35, HBA 6, HBD 0, PSA 89.19, QED 0.66
Compound (SMILES): CC(CC(=O)O)Nc1ccccc1O
InChIKey: PUOIIRDLNKNURS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 195.22, ALogP 1.67, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): CCCC1(C(=O)OC)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C21
InChIKey: FRBXZKHVONDOQG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 496.52, ALogP 2.59, HBA 9, HBD 1, PSA 112.63, QED 0.46
Compound (SMILES): CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1
InChIKey: JCCANLTXZZMLLE-XQNSMLJCSA-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 416.55, ALogP 5.43, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): CCOc1ccc(Cn2c(SCCCCC#N)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC
InChIKey: BXEMEFJBLWPSKU-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 471.58, ALogP 3.07, HBA 10, HBD 0, PSA 104.07, QED 0.31
Compound (SMILES): CCCCc1ccc(NC(=O)c2cnccn2)cc1
InChIKey: XOHRMLKRVJSVIE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.32, ALogP 3.07, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): O=C(CN1C(=O)C(=O)c2ccccc21)NCCc1ccccc1
InChIKey: DLPGRXZQESYPTH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 1.57, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)no1
InChIKey: OCNGHSOQOOQYAP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.75, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: DUJZAUWVEVOHFR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.5, ALogP 4.96, HBA 3, HBD 3, PSA 91.06, QED 0.34
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIKey: PMDGUUXVWUTKQC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.29, ALogP 4.17, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CN(C)CCn1c(C(=O)Nc2ccccc2)cc2ccccc21.Cl
InChIKey: LYDQWUQJQJUBOR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.4, ALogP 3.46, HBA 3, HBD 1, PSA 37.27, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NCC1CCCO1
InChIKey: WAAPOPOULWURGZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.89, ALogP 2.16, HBA 6, HBD 1, PSA 82.33, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)NC2CCN(CC(=O)NCc3cccs3)CC2)c1
InChIKey: GVVTZOJQAPKJRW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.51, ALogP 2.57, HBA 4, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1
InChIKey: CPFPWPUVMFCCHY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 499.55, ALogP 2.61, HBA 7, HBD 2, PSA 123.27, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccs1)N1CCN(CCCc2ccccc2)CC1
InChIKey: RQMOIKJABCUCGA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 314.45, ALogP 3.14, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4nn[nH]n4)cc3)CC2)cc1
InChIKey: JOZYSXDNZXAZHL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 456.53, ALogP 1.59, HBA 7, HBD 2, PSA 130.17, QED 0.55
Compound (SMILES): CC1CCCN(C(=O)COc2ccc(Nc3ccccc3)cc2)C1
InChIKey: UDFYBFLQRIRSLV-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 324.42, ALogP 4.07, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)ccc1Cl
InChIKey: WVGHXNLCEMICDU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 535.53, ALogP 4.95, HBA 8, HBD 1, PSA 84.3, QED 0.34
Compound (SMILES): O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl)c1cccs1
InChIKey: TXBZTQFGDQJAOS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.87, ALogP 3.97, HBA 4, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c(C)c1
InChIKey: VSKCAZLQIJHPSC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.45, ALogP 3.89, HBA 5, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): O=C1/C(=C\c2cc3c(cc2Br)OCO3)N2CCC1CC2
InChIKey: QUKVRKPJMOGTMO-LFYBBSHMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.19, ALogP 2.81, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc2nsnc12)N1CCN(C/C=C\c2ccccc2)CC1
InChIKey: PVIJATJBOZEYAB-YVMONPNESA-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 400.53, ALogP 2.71, HBA 6, HBD 0, PSA 66.4, QED 0.66
Compound (SMILES): CC1CCCN(CC(O)COC(c2ccccc2)c2ccccc2)C1
InChIKey: HJNSVKDBEAPXGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.48, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: FYMNGHSBEWEEMA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.55, ALogP 2.86, HBA 8, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): Cc1cc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cn2n1
InChIKey: MADVGTOBEDITFO-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 312.68, ALogP 3.77, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CCCCCCNCCn1cnc2c(N)ncnc21
InChIKey: DZZFRYGFJUTNHR-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 262.36, ALogP 1.58, HBA 6, HBD 2, PSA 81.65, QED 0.71
Compound (SMILES): COCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccoc1C
InChIKey: FWUYLTVSUPUTGL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.47, ALogP 3.24, HBA 9, HBD 0, PSA 88.61, QED 0.41
Compound (SMILES): CC(=O)NC(CSc1cc(C)nc2ccc(Br)cc12)C(=O)O
InChIKey: LAJAYRAKHFWSGO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.27, ALogP 2.99, HBA 4, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=O)c1ccccc1O
InChIKey: XQJNIXGRPDHYCN-ZHACJKMWSA-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 267.28, ALogP 2.36, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cccc(-n2nnnc2SC(C)C(=O)NCCC2=CCCCC2)c1
InChIKey: REIJURHIXDNECH-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 371.51, ALogP 3.46, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): c1ccc2c(c1)OCCOCCOCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIKey: GLWJYTMHGPSPNN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 536.62, ALogP 3.02, HBA 10, HBD 0, PSA 92.3, QED 0.5
Compound (SMILES): COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)c(C)cc1C
InChIKey: ZAQKOTBSYHZPOJ-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 372.49, ALogP 3.62, HBA 3, HBD 2, PSA 71.19, QED 0.69
Compound (SMILES): COCCCNC(=O)C1CCCN(c2nn3cc(-c4ccc(C)cc4)nc3s2)C1
InChIKey: ORUNSUZXMMEYBP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.55, ALogP 3.14, HBA 7, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): C=C(C)Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIKey: UEAQYUVBGGWOSH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.34, ALogP 2.99, HBA 5, HBD 0, PSA 60.92, QED 0.68
Compound (SMILES): CCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)Nc1ccc(Cl)cc1
InChIKey: KPQPVPCXNWMUJO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.87, ALogP 2.94, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CC(C)OC(C)C1
InChIKey: JRIATACEZFMAIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.5, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CCc1nc2ccccc2c(C(=O)NCc2ccccc2)c1C
InChIKey: UKUJVSJRLNQXDR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.39, ALogP 4.04, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)oc1ccccc12
InChIKey: DDDMTWMTCNBUPU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.33, ALogP 4.71, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): O=C(c1cccc(Br)c1)c1coc2ccc(O)cc12
InChIKey: MNKNQIHSYWEFDX-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 317.14, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccc(C)cc2)S3)CC1
InChIKey: OSKKANJEIRTMHP-HYARGMPZSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 7368 nM (pChEMBL 5.130000114440918)
Descriptors: MW 450.56, ALogP 4.5, HBA 5, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2NCCO)C(=O)c2ccccc2C3=O)CC1
InChIKey: RHTBAZIQWXIZIT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  24537 nM (pChEMBL 4.610000133514404)
Descriptors: MW 392.46, ALogP 2.74, HBA 5, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(COc2ncnc3c(Cl)cc(Cl)cc23)c1
InChIKey: NEYXILOTLBYOHY-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.3, ALogP 3.77, HBA 5, HBD 0, PSA 72.39, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CCc2cc(OC)c(OC)cc2C1
InChIKey: NFVPGJVINOYYRR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.51, ALogP 3.89, HBA 6, HBD 2, PSA 92.89, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1
InChIKey: BCDTVKJCLRKEOO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 402.54, ALogP 1.8, HBA 5, HBD 2, PSA 109.41, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccc(Br)cc1)C(=O)OC2
InChIKey: MXFIQQQOZRFJGZ-CHHVJCJISA-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 375.22, ALogP 4.06, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nc1N
InChIKey: BJPSJTWOLUOBEX-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 451.94, ALogP 2.46, HBA 9, HBD 2, PSA 119.67, QED 0.37
Compound (SMILES): Cc1ccc(C(c2c(O)n3c(nc2=O)SCC3)c2c(O)n3c(nc2=O)SCC3)cc1
InChIKey: GAMFZWDDKFRMRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.52, ALogP 1.91, HBA 10, HBD 2, PSA 110.24, QED 0.59
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: VCXICXJQDSXXEZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.81, ALogP 3.45, HBA 6, HBD 1, PSA 89.75, QED 0.75
Compound (SMILES): Cc1ccoc1C(=O)Nc1cccc(Oc2ccccc2)c1
InChIKey: UKGKYXWGVPAVKV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.32, ALogP 4.63, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=O)c2cc3ccccc3o2)cc1
InChIKey: ALFMVTXTCCSGBA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 338.36, ALogP 2.84, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CCn2cnc3cc(C)c(C)cc32)cc1
InChIKey: FXMCSGYFZLCCCI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.4, ALogP 3.99, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccc(-c2cc3nc4ccccc4n3c(N)c2C#N)cc1
InChIKey: YBIXMOPQHGILHP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.35, ALogP 3.62, HBA 5, HBD 1, PSA 76.34, QED 0.61
Compound (SMILES): NC(=O)/C(=C\c1ccncc1)c1cccc2ccccc12
InChIKey: OZICVIHHJDBMNI-ATVHPVEESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.32, ALogP 3.26, HBA 2, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): Cc1nnc(N2CCCC(C(=O)NCc3ccc(OC(C)C)cc3)C2)c2nn(-c3ccccc3)c(C)c12
InChIKey: KRAGHRDMMHAFHQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.63, ALogP 4.75, HBA 7, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): COc1ccc(CN2C(=O)CCC2(C)C(=O)NC2CCCC2)c(OC)c1
InChIKey: KVZKZHLRLRSFDM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.45, ALogP 2.64, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CCOc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1ccc(F)cc1
InChIKey: RWOYAUNBGJCPSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.43, ALogP 3.85, HBA 7, HBD 2, PSA 102.68, QED 0.42
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1
InChIKey: ZYGYZECAXVBKHU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 433.56, ALogP 3.44, HBA 6, HBD 0, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(OC)cc3)oc2C)cc1
InChIKey: POWOYLAFEACUGG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.51, ALogP 2.9, HBA 7, HBD 1, PSA 107.73, QED 0.54
Compound (SMILES): CCc1ccc(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)o1
InChIKey: XFQPCGSLWVEKAL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.39, ALogP 2.06, HBA 4, HBD 2, PSA 102.4, QED 0.85
Compound (SMILES): Fc1ccc(-c2nnc3ccc(N4CCCC4)nn23)cc1
InChIKey: IKGYBPKBZSTEQA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.31, ALogP 2.53, HBA 5, HBD 0, PSA 46.32, QED 0.72
Compound (SMILES): COc1ccc(C)cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O
InChIKey: NGAXJIVNAFDIEL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492.58, ALogP 1.74, HBA 9, HBD 1, PSA 119.83, QED 0.56
Compound (SMILES): CCC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12
InChIKey: CKOMMXJXPJPPKZ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69464 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 363.46, ALogP 4.93, HBA 4, HBD 1, PSA 53.68, QED 0.71
Compound (SMILES): O=C(NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O)c1ccccc1
InChIKey: PIXQLUIHYSYRLW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.3, ALogP 2.25, HBA 3, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: QLVFOSJNEFWTPH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.43, ALogP 2.09, HBA 7, HBD 1, PSA 73.85, QED 0.58
Compound (SMILES): c1csc(-c2nc(CN3CCSCC3)cs2)c1
InChIKey: BBQJERVLYZDMBV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.46, ALogP 3.42, HBA 5, HBD 0, PSA 16.13, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1Cl
InChIKey: BOOVUNGUHDFCCR-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 322.82, ALogP 3.94, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC
InChIKey: RBFTYQHWZXXCHR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 485.54, ALogP 2.25, HBA 8, HBD 2, PSA 120.88, QED 0.4