lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cn1c(=N)n(Cc2ccccc2F)c2ccccc21.Cl
InChIKey: UVIANNSNPZTLPQ-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 327.36, ALogP 2.67, HBA 5, HBD 1, PSA 60.01, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)N2CCCC2C(=O)NC2CC2)c1
InChIKey: KPEGCRJPJDGUOS-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 303.36, ALogP 1.97, HBA 3, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): CC(=O)N1CC(C)Oc2ccc(S(=O)(=O)NC(CC(=O)O)c3ccccc3)cc21
InChIKey: HCPRYXIZRKSNQG-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 418.47, ALogP 2.31, HBA 5, HBD 2, PSA 113.01, QED 0.74
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIKey: QHSVAMOVYVHWMB-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 328.39, ALogP 3.03, HBA 6, HBD 0, PSA 80.05, QED 0.46
Compound (SMILES): CN1CCN(C(=O)c2cc3sccc3n2CC(=O)c2ccccc2)CC1
InChIKey: KKULPXWPBKZYQO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 367.47, ALogP 2.97, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3cc4ccccc4o3)c(O)nc2c1C
InChIKey: BQQVEQZOLNMYIA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.41, ALogP 4.28, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1cccc(O)c1
InChIKey: VHHTZUBTBGEYHG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.36, ALogP 3.85, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): Cc1cccc(NC(=S)N2CCCC(c3nc4ccccc4[nH]3)C2)c1
InChIKey: DASTXSFJIGRJLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.49, ALogP 4.45, HBA 2, HBD 2, PSA 43.95, QED 0.67
Compound (SMILES): Cc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)cc1C
InChIKey: PRDQETVZSGJCKK-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 313.4, ALogP 3.4, HBA 4, HBD 2, PSA 66.89, QED 0.91
Compound (SMILES): COc1ccc(C(=O)c2nc3c(n2O)CCCC3)cc1OC
InChIKey: AJFKXHPWAUILQO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.33, ALogP 2.25, HBA 6, HBD 1, PSA 73.58, QED 0.69
Compound (SMILES): C=CC[n+]1c(-c2ccc(OC)c(OC)c2)csc1NNC(=O)Nc1ccccc1.[Br-]
InChIKey: VLRWQUANUWKNLO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.51, ALogP 4.05, HBA 5, HBD 3, PSA 75.5, QED 0.3
Compound (SMILES): CCc1nnc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)s1
InChIKey: QTHXDCKEECXHTC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.62, ALogP 3.71, HBA 5, HBD 1, PSA 67.77, QED 0.93
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIKey: RPFVTUQOKARMGK-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 327.45, ALogP 3.18, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1
InChIKey: GSPQFHIXCUAFMQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.56, ALogP 0.9, HBA 6, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): COc1ccc(OCC(Cn2cnc3ccccc32)OC(C)=O)cc1.Cl
InChIKey: FCDVBARNIVVPHB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 3.06, HBA 6, HBD 0, PSA 62.58, QED 0.62
Compound (SMILES): Cl.N[C@@H](CO)c1nnc([C@H](CC(=O)O)NC(=O)C2CCNCC2)o1
InChIKey: NCAXSACUCZHBSJ-OZZZDHQUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.34, ALogP -1.31, HBA 8, HBD 5, PSA 163.6, QED 0.41
Compound (SMILES): CCSc1n[nH]c2c3cccc(C)c3nc-2n1
InChIKey: MIXSWAVYMAPKMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.32, ALogP 2.88, HBA 4, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): Cc1c(F)cccc1NS(=O)(=O)c1ccccc1C#N
InChIKey: RLNWTINHPMBKEJ-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 290.32, ALogP 2.81, HBA 3, HBD 1, PSA 69.96, QED 0.94
Compound (SMILES): Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JDEONPXSFBNMLT-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 443.59, ALogP 3.78, HBA 4, HBD 2, PSA 82.27, QED 0.43
Compound (SMILES): COc1ccc(CCN(Cc2ccccn2)C(S)=Nc2ccccc2Cl)cc1OC
InChIKey: KEYMCJPFFOORNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.98, ALogP 5.41, HBA 4, HBD 1, PSA 46.95, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2cc(CC(C)C)nc3ccccc23)cc1
InChIKey: YYPIRLSZECYZHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.42, ALogP 4.69, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Cc1ccc(N(CN2CCCC2=O)C(=O)c2ccc(OC(C)C)cc2)cc1
InChIKey: BHHMGVRHYGHMDJ-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 366.46, ALogP 4.01, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccccc1Cl
InChIKey: FJBRGFRNOVFDBP-ZROIWOOFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.9, ALogP 3.76, HBA 5, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1
InChIKey: JRQPHAYPLDKISU-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 329.79, ALogP 3.92, HBA 4, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIKey: ILAUSUDKTJLFLK-NDEPHWFRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.7, ALogP 5.13, HBA 4, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): Cc1ccn2c(NC(=O)c3cccs3)c(-c3ccccc3)nc2c1
InChIKey: HYKRSPKKQWNLOD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.42, ALogP 4.62, HBA 4, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): CN(C)C(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1
InChIKey: QSIWZLHMPOYWQD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.37, ALogP 2.41, HBA 5, HBD 2, PSA 101.5, QED 0.6
Compound (SMILES): COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1C(=O)O
InChIKey: GCAGWRYMOIWQCK-DHDCSXOGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.37, ALogP 3.56, HBA 4, HBD 2, PSA 99.42, QED 0.63
Compound (SMILES): O=C(COC(=O)c1ccccc1)Nc1ccc(Cl)cn1
InChIKey: UYGAPNPXKCJPQJ-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 290.71, ALogP 2.53, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): CN1/C(=C\C=C2C(=O)NC(=O)NC2=O)C(C)(C)c2ccccc21
InChIKey: GITNUAYFCLMUPR-LCYFTJDESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.34, ALogP 1.59, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C1NN=C(c2ccc(Br)cc2)CC1c1ccc(Cl)cc1
InChIKey: HPCYQEAGRMZXIP-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 363.64, ALogP 4.11, HBA 2, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: LCYUQYXFWWZKIS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.47, ALogP 3.61, HBA 4, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CC(C)NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F
InChIKey: ZSYOYALYVPMOQR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.39, ALogP 3.74, HBA 5, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): CC(C)c1ccccc1NS(C)(=O)=O
InChIKey: CASJONQAGVAUOZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 213.3, ALogP 2.18, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): COc1ccc(C(=O)O)cc1S(N)(=O)=O
InChIKey: CKCJWLSXMXMIQO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.23, ALogP 0.04, HBA 4, HBD 2, PSA 106.69, QED 0.76
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)C2c2ccc([N+](=O)[O-])cc2)s1
InChIKey: XHXAFWUJUVYSLH-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.46, ALogP 3.31, HBA 10, HBD 1, PSA 144.99, QED 0.33
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1
InChIKey: OTKDJYCIEJJXHW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.41, ALogP 1.42, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)c1
InChIKey: AVBYCIHRCCYFCN-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 384.43, ALogP 2.46, HBA 5, HBD 2, PSA 85.89, QED 0.77
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=S)N3CCN(c4ccccc4)CC3)cc12
InChIKey: MDXSOWHZPGVQLM-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 447.61, ALogP 3.9, HBA 5, HBD 1, PSA 43.87, QED 0.61
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1C
InChIKey: ZBLZSGAXSMDRTF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.5, ALogP 3.11, HBA 4, HBD 2, PSA 91.65, QED 0.73
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: SNTYGTPYBAOZDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.53, ALogP 2.99, HBA 8, HBD 1, PSA 101.04, QED 0.52
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)CCc3ccccc3)sc2c1.Cl
InChIKey: GYUPCMKBIUDSOZ-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 381.55, ALogP 4.52, HBA 4, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1
InChIKey: VZGUXSZZCFFTBB-MDZDMXLPSA-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 298.34, ALogP 2.38, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1ccc(OCCCCn2ccnc2C)c(C)c1.O=C(O)C(=O)O
InChIKey: MFZMQSDTBONBEM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.36, ALogP 3.67, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1F.Cl
InChIKey: ONZPYEFPTFUAFB-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 363.86, ALogP 5.1, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): C=CCN=C(S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: RZYKVRGRXIZFKY-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 280.31, ALogP 1.3, HBA 4, HBD 3, PSA 96.63, QED 0.19
Compound (SMILES): CCn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc21
InChIKey: MTERPNRHCLUOQG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.47, ALogP 2.71, HBA 5, HBD 0, PSA 58.44, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: FJOFDPGVFFLTLF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.4, ALogP 3.23, HBA 5, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): O=C(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: HEUMCXPSYYMGME-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.57, ALogP 3.61, HBA 4, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: LPUGJRZEEYVUOV-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 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCCCC1
InChIKey: NPALUVKHMAHNNO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.78, ALogP 4.01, HBA 3, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)n1
InChIKey: GWAZXRLRABCKJJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.41, ALogP 2.6, HBA 8, HBD 2, PSA 110.24, QED 0.51
Compound (SMILES): O=C(NCCCNC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1)c1cnccn1
InChIKey: CRSKSWAXYLFRFO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.27, ALogP 3.59, HBA 5, HBD 2, PSA 97.12, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1cccnc1
InChIKey: HCANACRHIQEWQF-BQYQJAHWSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 258.71, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(CN(C)Cc2cc(=O)oc3cc(C)c(C(C)C)cc23)cc1OC
InChIKey: DUIZTSVNOJGIFE-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 395.5, ALogP 4.87, HBA 5, HBD 0, PSA 51.91, QED 0.53
Compound (SMILES): CCOC(=O)N1CCN(C(c2ccc(F)cc2)c2sc3nc(C)nn3c2O)CC1
InChIKey: JBXLBQUMKOUYSF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.48, ALogP 2.81, HBA 8, HBD 1, PSA 83.2, QED 0.7
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)COc1cccc2ccccc12
InChIKey: BLKLEZSZGZHGRL-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 364.4, ALogP 3.49, HBA 5, HBD 2, PSA 80.64, QED 0.4
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSc1ccc(F)cc1)CN2
InChIKey: UARZRYIDZABYOF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CC(C)CCN1CCN(CCCn2cccn2)CC1CCO
InChIKey: LGBGESRKVMBRNG-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 308.47, ALogP 1.69, HBA 5, HBD 1, PSA 44.53, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: JJOJBADKVUQOSE-GOTSBHOMSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 562.67, ALogP 3.78, HBA 7, HBD 3, PSA 139.48, QED 0.32
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOCC1
InChIKey: QERUIQRPSUMMFH-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 428.46, ALogP 0.84, HBA 5, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): COC(=O)C(CSCc1ccccc1)NC(=O)CSc1nc(C)cc(O)n1
InChIKey: VCVXQMWQPVRLIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.52, ALogP 2.17, HBA 8, HBD 2, PSA 101.41, QED 0.37
Compound (SMILES): N#Cc1c(C#N)c(O)c2ccccc2c1O
InChIKey: JJBQXTABLSZHGC-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 210.19, ALogP 1.99, HBA 4, HBD 2, PSA 88.04, QED 0.65
Compound (SMILES): CC(=O)Nc1nnc(C2=COCCO2)o1
InChIKey: YAGOWXOYGLTRGX-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 211.18, ALogP 0.37, HBA 6, HBD 1, PSA 86.48, QED 0.76
Compound (SMILES): CCOC(=O)CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(C)=O)=C1C
InChIKey: KJEKZRLUDZNTHO-INIZCTEOSA-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 395.25, ALogP 2.94, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccccn2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: CLBYMDGEISBJCB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.51, ALogP 3.03, HBA 7, HBD 0, PSA 62.97, QED 0.49
Compound (SMILES): O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1
InChIKey: MHOGPRZILFEJCQ-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 349.43, ALogP 1.81, HBA 4, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CC1CC(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc2S1(=O)=O
InChIKey: MYHCYDOJNSQUKG-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.41, ALogP 2.36, HBA 4, HBD 1, PSA 83.55, QED 0.89
Compound (SMILES): NC(=O)CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: UXJZKTCTBSACSW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.47, ALogP 2.81, HBA 7, HBD 1, PSA 103.26, QED 0.66
Compound (SMILES): CC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: RRWSLQOFLCTJSJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.87, ALogP 1.81, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C
InChIKey: RGBNNBXXRCHQSH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.57, ALogP 1.11, HBA 9, HBD 1, PSA 113.32, QED 0.52
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: GYCVNQUWDNNAPW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.21, ALogP 4.82, HBA 3, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): Cc1ccccc1N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: PQVNLAXIXQDBPY-INIZCTEOSA-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 292.34, ALogP 2.89, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1Cc1ccco1
InChIKey: NOICWUXZKYAVET-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 454.51, ALogP 3.51, HBA 9, HBD 1, PSA 104.55, QED 0.34
Compound (SMILES): CC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21.[I-]
InChIKey: JEWIQNFILJCFLZ-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.48, ALogP 4.79, HBA 2, HBD 0, PSA 24.19, QED 0.48
Compound (SMILES): COCCN=C(S)NNC(=O)c1ccco1
InChIKey: UJLOXWZXRWZWMS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.29, ALogP 0.45, HBA 4, HBD 3, PSA 75.86, QED 0.24
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccccc2O)nc1C
InChIKey: SXPOFERGVUGNSO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.5, ALogP 3.72, HBA 8, HBD 1, PSA 106.03, QED 0.52
Compound (SMILES): CCCC(c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: KUJFVAYWLOYUSB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 362.43, ALogP 1.21, HBA 8, HBD 0, PSA 89.52, QED 0.7
Compound (SMILES): Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCc2ccccc21
InChIKey: FXFNXFOOTORPKL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.54, ALogP 2.97, HBA 8, HBD 0, PSA 76.8, QED 0.45
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)oc2c1
InChIKey: FCVLTYALDWKRND-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 210.24, ALogP 3.2, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): Nc1nonc1NN=C1CCCCC1
InChIKey: VFYWLVNRQKDHHQ-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 195.23, ALogP 1.38, HBA 6, HBD 2, PSA 89.33, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc2c(c1)[n+](CC)c(/C=C/N(C)c1ccccc1)n2CC.[I-]
InChIKey: WNPKYSXIXONTDJ-UHFFFAOYSA-M
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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.5, ALogP 4.25, HBA 4, HBD 0, PSA 38.35, QED 0.46
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(Sc2ccccc2)n1
InChIKey: YSYAQDCCXOXHSZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.3, ALogP 4.43, HBA 3, HBD 0, PSA 36.68, QED 0.82
Compound (SMILES): O=C(NC(=S)N1CCOCC1)c1cc2ccccc2o1
InChIKey: NJORFSANHYDEID-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.34, ALogP 1.78, HBA 4, HBD 1, PSA 54.71, QED 0.81
Compound (SMILES): COc1ccccc1CCNS(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O
InChIKey: YPDBHTZQVGLKTE-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 367.43, ALogP -0.08, HBA 7, HBD 1, PSA 99.4, QED 0.77
Compound (SMILES): Cc1ccc(-c2ccc(C)c(N)c2C)c(C)c1N
InChIKey: XSZRDPTUXSHQFP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 240.35, ALogP 3.75, HBA 2, HBD 2, PSA 52.04, QED 0.75
Compound (SMILES): CCN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIKey: FYAIIQGHSQLQAC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.32, ALogP 1.46, HBA 6, HBD 0, PSA 68.08, QED 0.62
Compound (SMILES): COc1ccc(/C=C/c2ccc(O)nn2)cc1
InChIKey: UVMVSZYSDAZBBI-GORDUTHDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 228.25, ALogP 2.36, HBA 4, HBD 1, PSA 55.24, QED 0.88
Compound (SMILES): CC(C(=O)NCc1cccs1)N1C(=O)c2ccccc2C1=O
InChIKey: PAXWSBGXNSYLAB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.37, ALogP 2.05, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(CN2CCCC2)cc1
InChIKey: UWONKTWTNIYPQE-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 467.62, ALogP 5.51, HBA 5, HBD 1, PSA 63.05, QED 0.39