lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1
InChIKey: HNZJVOCIVZLYKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.43, ALogP 3.46, HBA 6, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2ccco2)o1
InChIKey: RHOLLPADFGDLBL-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 321.4, ALogP 3.21, HBA 6, HBD 0, PSA 72.37, QED 0.79
Compound (SMILES): O=C(CSc1nnc2ccccn12)NNC(=O)c1ccc(Cl)cc1
InChIKey: BGSJJQKYUPXDRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.81, ALogP 1.94, HBA 6, HBD 2, PSA 88.39, QED 0.55
Compound (SMILES): CCCc1cc(O)nc(Nc2cc(OC)ccc2OC)n1
InChIKey: QIFSKQCWWGPZAN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.34, ALogP 2.9, HBA 6, HBD 2, PSA 76.5, QED 0.85
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C)CC3.Cl
InChIKey: PFONODSJWIPQRB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 200.28, ALogP 2.46, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(F)c1F
InChIKey: CAAYKWSQNAIJKW-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 417.32, ALogP 4.71, HBA 5, HBD 1, PSA 77.25, QED 0.38
Compound (SMILES): CC(C(=O)Nc1ccccc1F)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: SWXDPBUSJQDRJO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.33, ALogP 1.4, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCCC(CCC)C(=O)OC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)C1CCCC1.[Cl-]
InChIKey: WOFJGBSXMPIMCZ-UHFFFAOYSA-M
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.62, ALogP 4.4, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=N)n3Cc3cccnc3)c(=O)n2c1
InChIKey: LTRZMAKOZXOOPO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.36, ALogP 1.75, HBA 7, HBD 1, PSA 99.83, QED 0.56
Compound (SMILES): CC1CCCN(CCOCCOc2ccc(Br)cc2Cl)C1.O=C(O)C(=O)O
InChIKey: YWHFLROYBVQZEV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 376.72, ALogP 4.23, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1ccc(O)c(CN2CCCC(C(=O)c3ccccc3SC)C2)c1
InChIKey: IMKUUNVABJCLRN-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 371.5, ALogP 4.22, HBA 5, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIKey: YPJGUJIGDCUKPC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.58, ALogP 4.58, HBA 4, HBD 1, PSA 54.34, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: JSCCUYJAUWRJCB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 274.28, ALogP 2.21, HBA 5, HBD 1, PSA 73.59, QED 0.93
Compound (SMILES): O=CN1CCc2scc[n+]2-c2ccccc21.[Br-]
InChIKey: SNHPQTFDAXYUAL-UHFFFAOYSA-M
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.3, ALogP 1.54, HBA 2, HBD 0, PSA 24.19, QED 0.54
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C(O)/C=C/c1ccc2c(c1)OCO2
InChIKey: JGKSCUBZBFEZOF-XZQNXHFTSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.43, ALogP 3.21, HBA 6, HBD 2, PSA 105.17, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2F)[nH]n1
InChIKey: LTGSQWQGPXSEAT-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 280.23, ALogP 1.96, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): S=C(NCCCc1ccccc1)Nc1ccc(Br)cc1
InChIKey: HHFIYMMAHNFHNS-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 349.3, ALogP 4.37, HBA 1, HBD 2, PSA 24.06, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1
InChIKey: OCVHQNZHFFNBBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.48, ALogP 3.99, HBA 5, HBD 2, PSA 101.05, QED 0.51
Compound (SMILES): CCN(Cc1nc(O)c2ccccc2n1)Cc1nc(O)c2sccc2n1
InChIKey: BOBNYUAVAOPMAV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.43, ALogP 3.07, HBA 8, HBD 2, PSA 95.26, QED 0.56
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2nc(-c3ccco3)cc(C(=O)O)c12
InChIKey: YABKWSWWULJVQN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.77, ALogP 4.34, HBA 5, HBD 1, PSA 81.15, QED 0.59
Compound (SMILES): Cc1cc(Nc2ncc(Cl)cc2Cl)n(-c2ccccc2)n1
InChIKey: WYPADKGCSMFVPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.2, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cc(Cl)ccc2Cl)CC3)cc1
InChIKey: ODJFQSPGCDVSDF-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 469.39, ALogP 3.96, HBA 4, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3cc(Br)cc(Br)c3O)S2)cc1
InChIKey: DUVPNBAJEJNPQJ-VGOFMYFVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 532.24, ALogP 4.17, HBA 5, HBD 2, PSA 95.83, QED 0.58
Compound (SMILES): O=C(Cn1nnc(-c2ccncc2)n1)NCCc1ccccc1
InChIKey: LBKLQNVUPVGOQI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.35, ALogP 1.09, HBA 6, HBD 1, PSA 85.59, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)c1
InChIKey: BPUZUDGUTVBVQE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.39, ALogP 2.27, HBA 5, HBD 1, PSA 77.1, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1C
InChIKey: GVTQDQUSXYOOJR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.48, ALogP 2.74, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CCCCCC3)c(C)o2)cc1
InChIKey: OYIQZUZNBBCVCN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.53, ALogP 3.41, HBA 6, HBD 1, PSA 98.5, QED 0.69
Compound (SMILES): CCn1c(=O)c(C(=O)CN(C)Cc2cccc(OC)c2OC)c(N)n(Cc2ccccc2)c1=O
InChIKey: VTFCHSHFEWOHTC-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 466.54, ALogP 1.99, HBA 9, HBD 1, PSA 108.79, QED 0.46
Compound (SMILES): OCCC1CN(Cc2ccon2)CCN1Cc1ccccc1
InChIKey: PCLJRUFFIAQPFH-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 301.39, ALogP 1.74, HBA 5, HBD 1, PSA 52.74, QED 0.88
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3cccnc3)o2)c1
InChIKey: UOEZKURIDUIXQR-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 400.46, ALogP 3.66, HBA 8, HBD 1, PSA 99.37, QED 0.54
Compound (SMILES): CC(C)CCC(CC(C)O)c1nnc(S)n1-c1ccccc1
InChIKey: UTESJULFGYSALG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.47, ALogP 3.85, HBA 5, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)o1
InChIKey: ISIRWFPFTBARTP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.39, ALogP 2.63, HBA 8, HBD 0, PSA 92.15, QED 0.51
Compound (SMILES): C=CCN1C2CCCC1CC(NC(=S)Nc1ccc(Cl)cc1)C2
InChIKey: UUQVNTQDTJDZKT-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 349.93, ALogP 4.2, HBA 2, HBD 2, PSA 27.3, QED 0.63
Compound (SMILES): CCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: UQMCQZMDTPQTKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.34, ALogP 2, HBA 4, HBD 2, PSA 84.27, QED 0.37
Compound (SMILES): COc1ccc2occ(C(=O)c3coc4ccc(O)c(CN(C)C)c34)c2c1.Cl
InChIKey: MPQRWCHTQKSNRK-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 365.39, ALogP 4.19, HBA 6, HBD 1, PSA 76.05, QED 0.53
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(C)cc3)c3ccccc3C2=O)cc1
InChIKey: QCKFZFRIXAUIJM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.41, ALogP 5.18, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1cccc(Br)c1
InChIKey: WGNDXCNMEZTRAZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.22, ALogP 2.6, HBA 6, HBD 0, PSA 72.91, QED 0.43
Compound (SMILES): O=C(CCn1cnc2ccccc21)N=Nc1c(O)[nH]c2ccccc12
InChIKey: PBCLVRDXTUXKOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.35, ALogP 3.92, HBA 5, HBD 2, PSA 95.63, QED 0.55
Compound (SMILES): O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NC1CC1
InChIKey: CVVXJWWZEUZRCH-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 345.83, ALogP 3.4, HBA 4, HBD 1, PSA 68.02, QED 0.87
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nnc2n1
InChIKey: WIIDGQWPOZCSOK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.59, ALogP 1.61, HBA 10, HBD 2, PSA 144.27, QED 0.47
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCOC)cc2)cc1
InChIKey: NHADVPINPACKBR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.5, ALogP 2.42, HBA 6, HBD 2, PSA 102.96, QED 0.51
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2C)sc2c1CCC2
InChIKey: LZPGPIQYAOWLOD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.5, ALogP 4.75, HBA 4, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): Cc1nc(N(C)Cc2ccccc2)c2c(C)c(C)sc2n1
InChIKey: NOMBFJVJHLRNSQ-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 297.43, ALogP 4.25, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): Cc1c(OCc2ccc(Cl)cc2)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: PHMCLFCKQHCPPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.23, ALogP 5.45, HBA 4, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): CCOc1ccc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2c1
InChIKey: UHDMXBGJUJZCQP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 374.45, ALogP 3.23, HBA 6, HBD 1, PSA 70.17, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)n(O)c2ccc(Cl)cc2c1=O
InChIKey: FGPVXHKSSIFFCD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.7, ALogP 2.38, HBA 5, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC
InChIKey: PWZIWBASJSEUHI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.42, ALogP 2.39, HBA 6, HBD 0, PSA 71.97, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1
InChIKey: XOJBAQLBKXHBEW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.42, ALogP 3.84, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)on1
InChIKey: IEFZLZOTFGOJPP-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 310.36, ALogP 3.1, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1
InChIKey: HFRAQUQLSKDGPJ-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 331.38, ALogP 4.23, HBA 6, HBD 2, PSA 89.86, QED 0.58
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(NCc2cccnc2)sc1Cl
InChIKey: QDSLGCHTUAIFDH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.87, ALogP 3.64, HBA 6, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CCOc1cccc(/C=C/C(=O)O)c1
InChIKey: DOEYODSOYOGJQH-VOTSOKGWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 192.21, ALogP 2.18, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CCN(c1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1)C(C)C
InChIKey: BBZMBBZTQFYXCB-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 398.54, ALogP 3.71, HBA 7, HBD 1, PSA 75.42, QED 0.61
Compound (SMILES): COc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: BIICCKPXLRXXQP-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COC(=O)c1ccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: RYAWHFUTWFDIPA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.36, ALogP 2.2, HBA 6, HBD 1, PSA 98.77, QED 0.66
Compound (SMILES): CCC1(C)Cc2ccccc2-c2[nH]nc(O)c21
InChIKey: QZTXMMIYNJHBAT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.29, ALogP 3.01, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIKey: NWJLMOUTCMEVGX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 343.36, ALogP 3.53, HBA 6, HBD 1, PSA 94.36, QED 0.56
Compound (SMILES): CC1=C(C(N)=O)C(c2cccnc2)n2nc(-c3cccc(C)c3)nc2N1
InChIKey: SFDLCJVEEGBZRJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.39, ALogP 2.42, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): Cc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)CC(=O)N12
InChIKey: CHYVHPACLVGGSC-QGFKTNLFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 518.66, ALogP 4.83, HBA 3, HBD 1, PSA 59.65, QED 0.42
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: GBZOFKXYVKCCTI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.86, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1
InChIKey: DFAVJEXJYJYTHG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.34, ALogP 2.88, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): COc1ccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)c(C)c1C
InChIKey: FJSDXNVQZJGYCP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.52, ALogP 2.92, HBA 7, HBD 1, PSA 74.86, QED 0.64
Compound (SMILES): NC(=O)C1CCN(C(=O)CCSc2ccc(Cl)cc2)CC1
InChIKey: WSPCGMYOAYOFMJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.85, ALogP 2.55, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): COc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)c1
InChIKey: FTFNOASSYFXCRG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.49, ALogP 2.75, HBA 8, HBD 0, PSA 82.37, QED 0.58
Compound (SMILES): CC(C)c1n[nH]c2c1C(C1C=CCCC1)C(C#N)=C(N)O2
InChIKey: HZGFNBZQOYQPBT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.36, ALogP 3.06, HBA 4, HBD 2, PSA 87.72, QED 0.82
Compound (SMILES): CCC(CC)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: HDFMETXNUDGQKN-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 296.32, ALogP 2.53, HBA 5, HBD 1, PSA 90.7, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1
InChIKey: QSWFVCDBEFNMMH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.51, ALogP 4.04, HBA 5, HBD 2, PSA 84.23, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc(OC)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1
InChIKey: QJXKMQJHJNWCSU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.49, ALogP 2.97, HBA 9, HBD 1, PSA 84.87, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OC1CN2CCC1CC2
InChIKey: QCWZYJPDPROWAC-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 280.75, ALogP 2.98, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)(C)NC(=O)NCCc1ccccc1
InChIKey: DVFAACATNWSQPT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 220.32, ALogP 2.33, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Br.CCN(CC)CCn1c(=N)n(CCOc2ccccc2)c2ccccc21
InChIKey: RWKABSULYLEKPI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.48, ALogP 3.34, HBA 5, HBD 1, PSA 46.18, QED 0.64
Compound (SMILES): CN1CCN(C(S)=Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: UHIBBCNVIXWEDZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.35, ALogP 2.87, HBA 2, HBD 1, PSA 18.84, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3cccc(F)c3)o2)c2ccccc12
InChIKey: FYHQPNZZVXKHJM-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 345.37, ALogP 5.8, HBA 2, HBD 1, PSA 42.24, QED 0.51
Compound (SMILES): Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(-c3cccs3)csc2n1
InChIKey: RWKJZYJOUFZCBE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.61, ALogP 4.38, HBA 7, HBD 0, PSA 66.4, QED 0.44
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2(NC(=O)Nc3cccc(F)c3)CCCCC2)CC1
InChIKey: ZGCFMQDMPBQRGV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 3.45, HBA 4, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1
InChIKey: SINRHXNHUKLBPA-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 450.6, ALogP 4.2, HBA 4, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: KCLJFVMVZBCLNP-MXDRFRHJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.45, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.43
Compound (SMILES): COc1cccc(Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: ZTQIQQGRCNJUPF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)s1
InChIKey: JUNWYDLGMKTCMB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.38, ALogP 3.51, HBA 2, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1OC
InChIKey: ZHAOAOADOMXAJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.37, ALogP 3.88, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)CC2=O)cc1
InChIKey: UHYDDPZFNCGYRW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.37, ALogP 3.03, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): CCCCCCNCC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: DCQWIQZESRZBCZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.49, ALogP 3.64, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cn1c(-c2ccccc2)c(C(=O)CC#N)c2ccccc21
InChIKey: PDGSUVUSLPTBIF-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 274.32, ALogP 3.94, HBA 3, HBD 0, PSA 45.79, QED 0.68
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F
InChIKey: REBSXDVONHFKLE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.13, ALogP 3.2, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): OC[C@H]1OC(Nc2ccc(N=Nc3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: XLLPWDQXXAEDJC-LPNAZMDGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.38, ALogP 1.31, HBA 8, HBD 5, PSA 126.9, QED 0.51
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: LFAGAWPECBCCJA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.73, ALogP 3.66, HBA 7, HBD 0, PSA 108.36, QED 0.39
Compound (SMILES): S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: GOCMUHZLLLTNGC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.52, ALogP 3.74, HBA 5, HBD 2, PSA 56.32, QED 0.66
Compound (SMILES): Cl.Clc1ccc2scc(CN3CCCCC3)c2c1
InChIKey: SUMGZNQCHOKEER-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 265.81, ALogP 4.54, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)CSc2n[nH]c(N)n2)C3c2ccc(OC)cc2)cc1
InChIKey: ZAPJOTSMCJLDEV-NBVRZTHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.62, ALogP 4.32, HBA 8, HBD 2, PSA 118.72, QED 0.46
Compound (SMILES): N#Cc1c(N2CCCC(O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C12CC3CC(CC(C3)C1)C2
InChIKey: KZXIXPOPZHAIFY-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.58, ALogP 2.48, HBA 8, HBD 3, PSA 145.39, QED 0.6
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1
InChIKey: FYGDGGRRRGDZGP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.34, ALogP 2.89, HBA 4, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Br)s1
InChIKey: UMSIHSUHJNCUDJ-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 289.18, ALogP 3.22, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2C)cc1
InChIKey: KLPHIGWCFOYLSX-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 330.46, ALogP 2.94, HBA 5, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): CN(C)c1nc(N2CCN(c3ccc(F)cc3)CC2)c(C#N)c(=O)o1
InChIKey: DNYFSEWTNOCIKZ-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 343.36, ALogP 1.44, HBA 7, HBD 0, PSA 76.61, QED 0.83
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: AGLPRANUXCSKTJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.3, ALogP 4.05, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChIKey: RHPXYZMDLOJTFF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 234.19, ALogP 0.13, HBA 6, HBD 3, PSA 143.76, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1
InChIKey: RYHWSKDNIQVBKD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.41, ALogP 4.83, HBA 6, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): Cc1cc(C)n2c(nc3ccccc32)c1C(=O)NCc1ccccc1
InChIKey: RPAMYTWENBHQQA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.4, ALogP 4.03, HBA 3, HBD 1, PSA 46.4, QED 0.62
Compound (SMILES): O=C(NCCC1=CCCCC1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: AZLUFFKHJUCEHV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.46, ALogP 4.92, HBA 3, HBD 1, PSA 54.88, QED 0.66