lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: AZGCEXRLQKZFHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.49, ALogP 3.97, HBA 7, HBD 0, PSA 81.23, QED 0.33
Compound (SMILES): CC1CCC(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2[S+]3[O-])CC1
InChIKey: OXXNZDVTOSKDLK-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 507.06, ALogP 5.98, HBA 3, HBD 1, PSA 72.47, QED 0.44
Compound (SMILES): CCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccc(C)cc2)cc1OC
InChIKey: GBGDWVXGLJAXRJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.61, ALogP 5.04, HBA 4, HBD 0, PSA 59.08, QED 0.54
Compound (SMILES): CN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: YQOOGUASFLCAMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 454.54, ALogP 1.93, HBA 9, HBD 2, PSA 126.97, QED 0.34
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccccc2)cc(OC)c1OC
InChIKey: MYBCPBGUYUSMTL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.41, ALogP 4.63, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: RSACWXVOYKLLSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463, ALogP 2.1, HBA 6, HBD 0, PSA 91.83, QED 0.66
Compound (SMILES): Cc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1
InChIKey: ZVFVQGJMFAKUDH-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 333.35, ALogP 4.03, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): COC1=C(N2CCOCC2)C(=O)c2ccccc2C1=O
InChIKey: WUTXIXPBNDXIEL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.29, ALogP 1.26, HBA 5, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): Oc1nnc(SCc2nc3ccccc3s2)n1C1CC1
InChIKey: IENJTJIDBIFNBP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.4, ALogP 3.22, HBA 7, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): CCOc1nnc(C)c2c(C)n(-c3ccc(Cl)cc3)nc12
InChIKey: OQWCNNNVHIRWFA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.77, ALogP 3.48, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): CCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(OC)cc1
InChIKey: KXCHBNZOIKJPGV-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 413.51, ALogP 4.41, HBA 5, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(C34CC5CC(CC(O)(C5)C3)C4)cc2)cc1OC
InChIKey: ZELMMSPIUCEQGT-ONNFQVAWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.55, ALogP 4.94, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N3CCC(Oc4ccccc4C)CC3)no2)cc1
InChIKey: YXLSJJCCYKLXJA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.49, ALogP 4.45, HBA 6, HBD 0, PSA 81.87, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GLVPLWRRRYYGLH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.43, ALogP 2.88, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1ccccc1COn1c(=O)c(-c2ccco2)[n+]([O-])c2ccccc21
InChIKey: ZXQOAWDZTGKWOI-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 364.36, ALogP 2.53, HBA 6, HBD 0, PSA 80.54, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1
InChIKey: UTIHNLQUJYQOLB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.44, ALogP 3.2, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCC(=O)NC(/C=C/c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: YACQKMUQBPGLOY-ZHACJKMWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.4, ALogP 4.13, HBA 5, HBD 2, PSA 105.36, QED 0.5
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2coc3cc(C)cc(C)c23)sc2c1CCC2
InChIKey: LXXOHCCHCHBEIM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 383.47, ALogP 4.57, HBA 5, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): Cc1sc2c(=O)n3c(nc2c1C(=O)NC1CCCCC1)CCCCC3
InChIKey: FDNJKZFIIPDOLG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.5, ALogP 3.56, HBA 5, HBD 1, PSA 63.99, QED 0.89
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NC(S)=NC3c2ccc(OC)cc2)cc1
InChIKey: GOZPBMCCEGQPIM-SAPNQHFASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.52, ALogP 5.37, HBA 4, HBD 1, PSA 43.18, QED 0.71
Compound (SMILES): Cc1sc2ncnc(NCCN3CCOCC3)c2c1C.O=C(O)C(=O)O
InChIKey: PQGXLADKKAXVJS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.41, ALogP 2.05, HBA 6, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): CCN(C(S)=Nc1ccc(C(C)=O)cc1)C1CCCCC1
InChIKey: XALYLOGYFZPBBE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.46, ALogP 4.46, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)Cc1cccc3ccccc13)CS(=O)(=O)C2
InChIKey: OSMQAIIOCPZZRP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.5, ALogP 3.4, HBA 5, HBD 1, PSA 81.06, QED 0.73
Compound (SMILES): CCOc1ccc2nc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)sc2c1
InChIKey: YAFSSDABFKYUQC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.63, ALogP 4.85, HBA 7, HBD 1, PSA 97.83, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)O2
InChIKey: IKRWMMCDTXSAAI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.35, ALogP 1.73, HBA 3, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: DZHSVQOXZIRYGG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.58, ALogP 3.36, HBA 7, HBD 1, PSA 110.6, QED 0.49
Compound (SMILES): NC(=O)C1CCCN1
InChIKey: VLJNHYLEOZPXFW-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 114.15, ALogP -0.78, HBA 2, HBD 2, PSA 55.12, QED 0.47
Compound (SMILES): Nc1nccc(/C=C/c2c(F)cccc2Cl)n1
InChIKey: SWKHKEBWLGTDBU-SNAWJCMRSA-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 249.68, ALogP 3.02, HBA 3, HBD 1, PSA 51.8, QED 0.89
Compound (SMILES): CCN(CC)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O
InChIKey: DIHMEJZSWIRKLX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 445.57, ALogP 3.25, HBA 6, HBD 1, PSA 72.16, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(C)C)cc2)cc1
InChIKey: XNLOGBXGYLIMHX-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 347.46, ALogP 5.59, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): COC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(F)cc2)cc(C(=O)OC)c1
InChIKey: WLLLPWSMOQORKE-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 471.44, ALogP 1.37, HBA 7, HBD 2, PSA 131.11, QED 0.61
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)c1ccc(NC(C)=O)cc1
InChIKey: QTYYSYKOILJQPO-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 523.66, ALogP 4.64, HBA 6, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): COc1cc(C(=O)c2ccccc2)c(OC)cc1C(=O)Nc1ccc(O)cc1
InChIKey: QMUJAVRWBOZLCG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.4, ALogP 3.89, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccccc2-c2ccccc2)cc1
InChIKey: TYLWMOUQZODSMI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.47, ALogP 5.26, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): CCOC(=O)CCc1cccc2c1CCC2=O
InChIKey: MIJJCLOHRSVEJA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.28, ALogP 2.31, HBA 3, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccccc2)cn(C2CCCCC2)c1=O
InChIKey: DCIFXGPOPLGPTO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.51, ALogP 4.47, HBA 6, HBD 1, PSA 101.19, QED 0.53
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: RPANQRHPEOXVMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.53, ALogP 2.7, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1C
InChIKey: QGHTXJKJPYRGOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.17, ALogP 3.04, HBA 5, HBD 0, PSA 61.44, QED 0.63
Compound (SMILES): COc1ccc(CCNCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: OILPLPIBLUWZLI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 3.09, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccccc1
InChIKey: SPGGGKNPDWVLRC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)NCc2nnc(S)n2-c2cccc(C)c2)cc1
InChIKey: FLUAITHJTLRXQS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.46, ALogP 2.73, HBA 6, HBD 2, PSA 69.04, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2ccccn2)cs1
InChIKey: HKBWMXIGJSJCKW-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 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)N1CC(C)Oc2ccc(C)cc21
InChIKey: JWQSNMRWGBVDMM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.43, ALogP 3.54, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CCC[C@@H]1CCCC/C=C\CCCC(=O)OCCN1C(=O)OC(C)(C)C
InChIKey: XSXBVWWVGPNFHH-XOWYPZSQSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.53, ALogP 5.24, HBA 4, HBD 0, PSA 55.84, QED 0.49
Compound (SMILES): N#CC(c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: AASRCBKEVNIKNS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.35, ALogP 4.71, HBA 2, HBD 0, PSA 40.86, QED 0.65
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: DORJSQBINOASAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.49, ALogP 3.26, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: AFLIGLYCODVYIE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.56, ALogP 2.91, HBA 7, HBD 1, PSA 109.16, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2nnnn2-c2ccc3c(c2)OCO3)cc1
InChIKey: WLCCWZJWUPNPQQ-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 291.27, ALogP 1.93, HBA 7, HBD 0, PSA 85.85, QED 0.72
Compound (SMILES): Cc1ccc(OC(=O)c2oc3ccc(F)cc3c2C)c(C)c1
InChIKey: CFORGGNEEFJNKU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.31, ALogP 4.72, HBA 3, HBD 0, PSA 39.44, QED 0.51
Compound (SMILES): N#Cc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)c1
InChIKey: SNOFRCUCGZJUKY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.46, ALogP 2.14, HBA 6, HBD 1, PSA 108.09, QED 0.7
Compound (SMILES): CCOc1ccc(NC(S)=NCCCN2CCOCC2)cc1
InChIKey: KAZMMFODFPTBGO-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 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 323.46, ALogP 2.51, HBA 4, HBD 2, PSA 46.09, QED 0.35
Compound (SMILES): CCOc1ccc(Cn2c(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc3cccnc32)cc1
InChIKey: XPMYPDIMDLUYJP-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 467.51, ALogP 3.27, HBA 8, HBD 1, PSA 129.25, QED 0.3
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: LEOQNLJDZSLECL-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 456.57, ALogP 2.87, HBA 6, HBD 1, PSA 93.53, QED 0.56
Compound (SMILES): CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): N#CCc1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: AXTONQSVCXAXGI-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 241.29, ALogP 4.65, HBA 1, HBD 0, PSA 23.79, QED 0.44
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2nnc(O)c3ccccc23)c(C)n1C(C)C
InChIKey: WRYCRQBEQWHPHX-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 367.41, ALogP 3.37, HBA 7, HBD 1, PSA 94.31, QED 0.55
Compound (SMILES): Cc1ccc(C)n1-c1nccc(-c2cccs2)n1
InChIKey: IWFMLHWJNFNFCI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.35, ALogP 3.61, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(Nc3ccc4c(c3)OCCO4)nc(=O)n1CC2
InChIKey: WWKSEVPLFNRBCW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.43, ALogP 3, HBA 8, HBD 1, PSA 83.84, QED 0.71
Compound (SMILES): O=S(=O)(NCc1cccs1)c1ccc(Br)s1
InChIKey: NCNAPAFOFUMZTP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.27, ALogP 3.05, HBA 4, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)Cc2ccccc2)CC1
InChIKey: SYEXKBHYZAGRCZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.48, ALogP 1.95, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): c1ccc(-c2nc(N3CCCCC3)nc3ccccc23)cc1
InChIKey: OLRQEYHHPDXGTO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 289.38, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c4ccccc4nc(-c4ccccc4)c3c2n(C)c1=O
InChIKey: ARYCAAVMRNIHAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.48, ALogP 4.37, HBA 6, HBD 0, PSA 61.3, QED 0.41
Compound (SMILES): Cc1ccc(NC2Sc3ccccc3NC2=O)cc1Cl
InChIKey: PYWMDEREWTWAAQ-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 304.8, ALogP 4.13, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: OWTQMGIUFLZPFW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.58, ALogP 1.45, HBA 5, HBD 2, PSA 98.82, QED 0.62
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: NKQJJKADPMKXFO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.3, ALogP 2.85, HBA 5, HBD 2, PSA 85.89, QED 0.85
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S+]([O-])C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: STDXKLUKYPFFDH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.57, ALogP 2.05, HBA 7, HBD 1, PSA 116.59, QED 0.53
Compound (SMILES): CC(C)OC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIKey: DICMEXPCBQXUHL-YRNVUSSQSA-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 254.29, ALogP 3.03, HBA 3, HBD 1, PSA 65.88, QED 0.52
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: TVSQUWXEZAGGAK-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.87, ALogP 4.89, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): C=CCNC(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1
InChIKey: MJQGTTLSHUYBSS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 330.47, ALogP 3.49, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIKey: OTLMGECVBMTHNI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.51, ALogP 2.75, HBA 7, HBD 2, PSA 114.46, QED 0.6
Compound (SMILES): O=C(NCCNC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1
InChIKey: DTGOEPCBHLKBNP-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 327.17, ALogP 2.75, HBA 3, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccco1
InChIKey: GCOIFSRUZNBTKN-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 353.83, ALogP 3.27, HBA 5, HBD 1, PSA 68.54, QED 0.58
Compound (SMILES): CCOCCCNC(=O)c1cc(Sc2ccc(C)cc2)nc2ccccc12
InChIKey: DOZWJQYOXMRMTH-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 380.51, ALogP 4.85, HBA 4, HBD 1, PSA 51.22, QED 0.57
Compound (SMILES): Cc1c(N=C(S)N=Nc2c(O)[nH]c3ccc(Br)cc23)c(=O)n(-c2ccccc2)n1C
InChIKey: DDTXLWWUZXVHQN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.37, ALogP 5.14, HBA 6, HBD 3, PSA 100.03, QED 0.16
Compound (SMILES): O=C(CNC(=O)c1ccccc1Cl)OCC(=O)N1CCc2ccccc21
InChIKey: WLDREVSSEKZTDT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.81, ALogP 2.2, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC(C(N)=O)CC2)s1
InChIKey: NDBXIDADVSQSJG-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 471.63, ALogP 2.17, HBA 8, HBD 1, PSA 127.5, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=NS(=O)(=O)c3ccccc3)c3ccc(F)cc3)c2)cc1
InChIKey: MBFJXJXTFLDDHM-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 539.61, ALogP 4.88, HBA 5, HBD 2, PSA 113.93, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(CCNC(=O)Cc3ccc(F)cc3)cs2)cc1
InChIKey: NSQQMJYWMBRSMW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.45, ALogP 3.86, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1
InChIKey: PQQXAVUHQKCIGK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.52, ALogP 2.1, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): CCc1ccccc1N1CC(c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O
InChIKey: VXFQOHCJTZQDIN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474, ALogP 6.16, HBA 4, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc(-c4ccc(OC)cc4)cs3)c(=O)oc2c1
InChIKey: PPRJERPPFQVPGP-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.51, ALogP 5.44, HBA 6, HBD 0, PSA 55.57, QED 0.4
Compound (SMILES): NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: CBWZPMAODJSGAT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.3, ALogP 2.49, HBA 5, HBD 2, PSA 76.72, QED 0.56
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)n2)cc1
InChIKey: HMVDPSBMURUMKW-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 473.99, ALogP 6.16, HBA 7, HBD 0, PSA 69.63, QED 0.26
Compound (SMILES): CC(NC(=O)C(=O)N1CCOCC1)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: ONSRSVXXFYQFPE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.59, ALogP 1.97, HBA 6, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): N=C(N)NN=C1c2ccccc2-c2ccccc21
InChIKey: LXHWLVUDHIGVBR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 236.28, ALogP 1.9, HBA 2, HBD 3, PSA 74.26, QED 0.34
Compound (SMILES): CCC(CC)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: PHNAYHSSYGEBLA-CMDGGOBGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.31, ALogP 2.91, HBA 3, HBD 1, PSA 72.24, QED 0.49
Compound (SMILES): Cc1ccc(C)c(SCC(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1
InChIKey: WTORJOCVNTWTQZ-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 406.53, ALogP 2.15, HBA 7, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1nc(N=C(N)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: BNMPSHJSHLLPOC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.39, ALogP 1.77, HBA 7, HBD 2, PSA 153.47, QED 0.3
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)CC(C)CC(=O)Nc1ccc(OC)cc1OC
InChIKey: GQHXQCRPIKDASM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 442.51, ALogP 2.96, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): NNC(=O)COc1ccc(C(F)(F)F)cc1
InChIKey: QLRJAWXTNRAZNX-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 234.18, ALogP 1.07, HBA 3, HBD 2, PSA 64.35, QED 0.47
Compound (SMILES): CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(F)cc3C)cc12
InChIKey: BNHAUSRQUUEPJX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.43, ALogP 4.13, HBA 5, HBD 0, PSA 84.66, QED 0.61
Compound (SMILES): CN(C)CCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: KOUSBZMTRLNIFB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.47, ALogP 4.92, HBA 5, HBD 1, PSA 54.19, QED 0.47