lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(S(=O)(=O)N(CC)CC)cc2)CC1
InChIKey: RRJGXSSZTXCQQA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.65, ALogP 3.9, HBA 6, HBD 1, PSA 99.26, QED 0.57
Compound (SMILES): CCCCc1nc2cc(N)c(C)nc2n1Cc1ccccc1Cl
InChIKey: CAXVMVYYYKSBMN-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 328.85, ALogP 4.37, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)C1CC1
InChIKey: FDKORWGFYMNBOU-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 278.33, ALogP 1.7, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21
InChIKey: QMKYKURIUYDALO-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 469.61, ALogP 2.73, HBA 5, HBD 0, PSA 78, QED 0.67
Compound (SMILES): CCOC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1)OCC
InChIKey: DRRNEKZYLOFFSM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 547.67, ALogP 3.12, HBA 7, HBD 2, PSA 135.13, QED 0.34
Compound (SMILES): CCc1nc2ccccc2c(=O)n1NCCc1ccccc1
InChIKey: LOLMJWODVJKLQK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.37, ALogP 2.75, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCOC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O
InChIKey: RDSHEHFDUUPIAW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.26, ALogP 1.62, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)CCc3ccccc3)CC2)cc1
InChIKey: UZNJTHHFIAFJGO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.57, ALogP 3.23, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): Cc1nn(C)c(Cl)c1CN1CCN(CC(C)C)C(CCO)C1
InChIKey: UUMSZMOHBDCCJM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.89, ALogP 1.91, HBA 5, HBD 1, PSA 44.53, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: NHTYZBCBARXSMU-AFYVEPGGSA-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 475.59, ALogP 2.63, HBA 5, HBD 4, PSA 133.83, QED 0.43
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)Nc1csc(N)n1
InChIKey: AITZVJIJJUBPCG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.38, ALogP 1.35, HBA 8, HBD 2, PSA 111.09, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc(OC)c1OC
InChIKey: XEEBLMIHTZOFEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.32, ALogP 4.96, HBA 5, HBD 1, PSA 73.86, QED 0.49
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: GCWNMXJCUDKIHD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.53, ALogP 5.56, HBA 1, HBD 3, PSA 40.18, QED 0.32
Compound (SMILES): CCn1c(CNC(C)=O)nnc1SCC(=O)c1ccc(Br)cc1
InChIKey: PKDRJWQRDQYOPT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.3, ALogP 2.67, HBA 6, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): Cc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)s1
InChIKey: RYKXWHLVOXLMGM-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.44, ALogP 3.82, HBA 5, HBD 1, PSA 76.11, QED 0.85
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OC
InChIKey: WZRZOWPKCUJRRO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.46, ALogP 2.84, HBA 8, HBD 1, PSA 112.39, QED 0.66
Compound (SMILES): Cc1nn(CCC(=O)NN=C(S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIKey: JYQOKHZBXKPOBY-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 380.41, ALogP 2.37, HBA 6, HBD 3, PSA 114.45, QED 0.23
Compound (SMILES): CCn1cc(C(=O)c2ccccc2)c2ccccc21
InChIKey: VUFQMIDVZNQVAK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.31, ALogP 3.89, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1ccc(/C=C(/NC(C)=O)C(=O)O)cc1
InChIKey: NPEYOJSWXAGTJW-YRNVUSSQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.24, ALogP 1.26, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): Cl.Cn1c(=N)n(CC(O)c2cccc3ccccc23)c2ccccc21
InChIKey: FTHJUOJQBVSCFY-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.39, ALogP 3.35, HBA 4, HBD 2, PSA 53.94, QED 0.6
Compound (SMILES): COc1cc(OC)c(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)cc1Cl
InChIKey: AFQKCAKHRSIRMH-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.77, ALogP 1.73, HBA 5, HBD 1, PSA 85.3, QED 0.82
Compound (SMILES): CC(=O)c1ccc(OC2OCCOC2Oc2ccc(C(C)=O)cc2)cc1
InChIKey: VVXGOAIUHAMULC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.37, ALogP 3.25, HBA 6, HBD 0, PSA 71.06, QED 0.74
Compound (SMILES): S=C(Nc1cccnc1)NC1CCCCCCC1
InChIKey: BLULYEXQUGBDBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.41, ALogP 3.48, HBA 2, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2N)s1
InChIKey: QDONCQOUXLTDJV-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 344.44, ALogP 3.18, HBA 7, HBD 1, PSA 103.3, QED 0.51
Compound (SMILES): CCOc1cc(/C=C2\NC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O
InChIKey: PGMDZTMNDOBGFY-ATVHPVEESA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.52, ALogP 2.85, HBA 7, HBD 2, PSA 88.73, QED 0.46
Compound (SMILES): O=C(NCc1cccnc1)c1noc2c1CCCC2
InChIKey: UOZOIVORLONSMN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 257.29, ALogP 1.88, HBA 4, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCC(=O)Nc1ccc(Br)cc1.Cl
InChIKey: HFZTVCRGVXVZLE-KCUXUEJTSA-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 464.32, ALogP 4.93, HBA 5, HBD 1, PSA 84.24, QED 0.5
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)NCc2ccc(C(=O)O)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1C24OO3
InChIKey: ONLMDXWGTBBBHZ-ZJLRMEDGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 517.58, ALogP 3.53, HBA 8, HBD 2, PSA 129.62, QED 0.41
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCC(O)c3ccccc3)ccc12
InChIKey: YBTVANADODMTST-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 409.48, ALogP 3.67, HBA 5, HBD 2, PSA 88.77, QED 0.55
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1CC(=O)O
InChIKey: CLQRMTMJJUSGRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 277.32, ALogP 3.84, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Nn1c(SCC(=O)Nc2nccs2)nncc1=O
InChIKey: MZIVBRMDFOBVDK-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 284.33, ALogP -0.46, HBA 9, HBD 2, PSA 115.79, QED 0.58
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIKey: YQHIKZPFDJUAEZ-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 385.49, ALogP 3.14, HBA 4, HBD 3, PSA 87.3, QED 0.65
Compound (SMILES): C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21
InChIKey: QFPKHLVAQDYKAE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.44, ALogP 2.74, HBA 7, HBD 1, PSA 112.07, QED 0.37
Compound (SMILES): O=C(NC(=S)N1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: NFAMOUTYHSSMOE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.48, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CCOc1ccc(CN2CCN(CCCc3ccccc3)CC2CCO)cc1
InChIKey: AMQJNBHHEAKFIA-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 382.55, ALogP 3.59, HBA 4, HBD 1, PSA 35.94, QED 0.68
Compound (SMILES): Cc1nc2nc(N)nn2c(C)c1C/C=C/c1ccccc1
InChIKey: UANGGBODASIPBX-RMKNXTFCSA-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 279.35, ALogP 2.58, HBA 5, HBD 1, PSA 69.1, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: YIWZVKDICYFQPL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.44, ALogP 2.82, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: NOCSPTQOHNFRDN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 346.43, ALogP 4.01, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIKey: VHRKTVITDBXALS-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.88, ALogP 2.53, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): O=C(CSc1cccc2cccnc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: YCNDOIVOIFMLNM-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 443.55, ALogP 2.99, HBA 6, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): COC(=O)C(CCSC)NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O
InChIKey: AZUNEWKVJRSNEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.51, ALogP 2.38, HBA 7, HBD 1, PSA 94.47, QED 0.68
Compound (SMILES): CCN1CCN(C(=O)Cn2ncc3c4cc(C)ccc4nc-3c2O)CC1
InChIKey: HSLQPGSULWNXAT-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  82742 nM (pChEMBL 4.081999778747559)
Descriptors: MW 353.43, ALogP 1.71, HBA 6, HBD 1, PSA 74.49, QED 0.78
Compound (SMILES): N=C(NOC(=O)CCCc1ccccc1)c1cccnc1
InChIKey: OFOLFRWDFLJPRT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.48, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1
InChIKey: CQLNXCBWKVABPR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 4.73, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(C)cc(O)n1
InChIKey: JSHYRZACZWUDIZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.7, ALogP 2.9, HBA 5, HBD 2, PSA 67.27, QED 0.89
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccccc1N1CCOCC1
InChIKey: UUVOCTVOYCAMBB-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.42, ALogP 2.14, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): Fc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2CC2CCCO2)cc1
InChIKey: FAVHZOBQADFOEC-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 436.51, ALogP 5.21, HBA 7, HBD 0, PSA 65.97, QED 0.37
Compound (SMILES): c1ccc(Cc2noc(CN3CCCCC3CCc3ccccn3)n2)cc1
InChIKey: LJBCXSINEQZLNQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.48, ALogP 4.04, HBA 5, HBD 0, PSA 55.05, QED 0.63
Compound (SMILES): CCn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc21
InChIKey: CRLSRLPQMRZXHJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.55, ALogP 2.29, HBA 8, HBD 2, PSA 119.01, QED 0.41
Compound (SMILES): Cl.O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: BPAKOZANMJSZJZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.52, ALogP 4.93, HBA 4, HBD 0, PSA 36.44, QED 0.49
Compound (SMILES): COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2N)c1
InChIKey: DXUYSOPSYBWLSB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.46, ALogP 2.05, HBA 7, HBD 3, PSA 124.16, QED 0.55
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cn1
InChIKey: XNYRYSBNCKGQLI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.83, ALogP 3.67, HBA 4, HBD 1, PSA 68.29, QED 0.9
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cc(C)cc(C)c1
InChIKey: NUOZUBLWKRUKTI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.37, ALogP 3.8, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1
InChIKey: MFOXMUZWSUDBMW-MRCUWXFGSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 9723.8 nM (pChEMBL 5.010000228881836)
Descriptors: MW 527.65, ALogP 2.74, HBA 7, HBD 1, PSA 103.86, QED 0.48
Compound (SMILES): C=CCOc1ccc(CNc2nn[nH]n2)cc1
InChIKey: XWIPDQMVFBNIKE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 231.26, ALogP 1.38, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2O)CC1
InChIKey: PZLNJDMRGZJIDY-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 443.5, ALogP 3.27, HBA 5, HBD 1, PSA 81.16, QED 0.61
Compound (SMILES): Cc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1C
InChIKey: SNXVQBVEXISXBT-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.55, ALogP 4.58, HBA 3, HBD 1, PSA 31.65, QED 0.75
Compound (SMILES): CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1
InChIKey: NGAPBLRRJSKIRT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.46, ALogP 4.69, HBA 4, HBD 1, PSA 39.6, QED 0.67
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4ccccc4n3)c2)CC1
InChIKey: CBLMNSJTNVDTKS-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 413.5, ALogP 2.97, HBA 6, HBD 0, PSA 80.98, QED 0.6
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1OC
InChIKey: WLEHNOLNSQBLCC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.48, ALogP 3.74, HBA 7, HBD 0, PSA 68.73, QED 0.61
Compound (SMILES): Clc1ccc2nc(NC3=NCN(CCN4CCOCC4)CN3)nc(-c3ccccc3)c2c1
InChIKey: ASOLKTASORJPFO-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 451.96, ALogP 2.87, HBA 8, HBD 2, PSA 77.91, QED 0.62
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccccc2C)nc2c(oc3ccccc32)c1=O
InChIKey: MTZQAQZVEYSKDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 3.83, HBA 7, HBD 1, PSA 86.36, QED 0.36
Compound (SMILES): COc1cccc(CNC(=O)CCCC(=O)NC(C)CCc2ccccc2)c1
InChIKey: RNUSJRKYIPTNKX-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.5, ALogP 3.62, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): CC(NN1CCCCCC1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: FXZWPBCFBFKRQI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.36, ALogP 0.69, HBA 5, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: MKCLLEUTXFVXRL-LFIBNONCSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.46, ALogP 2.8, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C1CCCC/C1=C/Nc1ccc2c(c1)OCO2
InChIKey: GHEVUVVZMQETCL-NTMALXAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.28, ALogP 2.85, HBA 4, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CC12CCC(C(=O)Nc3ncc([N+](=O)[O-])s3)(OC1=O)C2(C)C
InChIKey: AANZMQGEJIZNKQ-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 325.35, ALogP 2.11, HBA 7, HBD 1, PSA 111.43, QED 0.52
Compound (SMILES): Cc1ccc(-c2noc(CCCC(=O)NCC3CCCO3)n2)cc1
InChIKey: PYHVAXDXVLOFOZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 329.4, ALogP 2.66, HBA 5, HBD 1, PSA 77.25, QED 0.84
Compound (SMILES): O=C(O)C1C2C=CC3(CN(C/C=C/c4ccccc4)C(=O)C13)O2
InChIKey: NNUJCNWGCDEOES-QPJJXVBHSA-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 311.34, ALogP 1.57, HBA 3, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1
InChIKey: GZZGHLIGTODRRW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 388.38, ALogP 4.48, HBA 6, HBD 1, PSA 82.82, QED 0.55
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1ccc2ccccc2c1
InChIKey: BYNPZXLJLAZBOM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.37, ALogP 2.71, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)nc(CN1CCCCC1)n2C
InChIKey: MHPQVCSQIXCPAI-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 300.41, ALogP 2.91, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(Cl)cc1
InChIKey: JWZDTYFTMCQWQY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.73, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): COCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1-c1ccccc1
InChIKey: LCNDGIBAXZMNFW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.91, ALogP 4.11, HBA 6, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: ZTQXLZBIQBZBEZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.92, ALogP 3.98, HBA 7, HBD 1, PSA 93.89, QED 0.52
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2cccs2)c1
InChIKey: QLJZRGFTOBMTMP-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 268.36, ALogP 2.56, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12
InChIKey: MCNNOUSVRQLKFG-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 334.4, ALogP 4.02, HBA 5, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)NCc3ccccc3OC)nc2c1
InChIKey: KPRCMKWYEHUZFA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 371.46, ALogP 3.38, HBA 5, HBD 2, PSA 76.24, QED 0.59
Compound (SMILES): Cc1ccc(/C=C(/C#N)c2nc(CCN3C(=O)c4ccccc4C3=O)cs2)cc1
InChIKey: SEIFLYNAEPMMHG-ATVHPVEESA-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 399.48, ALogP 4.35, HBA 5, HBD 0, PSA 74.06, QED 0.47
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC2=CCCCC2)c2ccccc12
InChIKey: QTFHWNRJYIIXNB-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.49, ALogP 4.41, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CSC(Nc1cccc(F)c1)=C(C#N)C#N
InChIKey: SPTURRRAUDIHFP-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 332.4, ALogP 3.1, HBA 5, HBD 1, PSA 79.92, QED 0.78
Compound (SMILES): CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1OC
InChIKey: TYPBUGXAKLCAQC-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.45, ALogP 3.76, HBA 7, HBD 0, PSA 74.83, QED 0.45
Compound (SMILES): COc1ccccc1N=C(S)N1CC(C)OC(C)C1
InChIKey: PRTIRZVICMACOU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.39, ALogP 2.72, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1
InChIKey: AMAGYMMOMFURAL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.41, ALogP 2.06, HBA 4, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): CC(C)c1n[nH]c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: SVJXYZUBMMECRC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.45, ALogP 1.31, HBA 6, HBD 3, PSA 130.83, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccccn3)cc2)cc1
InChIKey: SLONRSMAAQGKEH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.46, ALogP 3.12, HBA 4, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1CCc1ccccc1
InChIKey: BCCYYSNHQQSEKH-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 390.44, ALogP 3.71, HBA 6, HBD 0, PSA 74.33, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)c2c(Br)cnn2C)c([N+](=O)[O-])c1
InChIKey: ZLWWJZPOBFTGCW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.27, ALogP 2.62, HBA 7, HBD 2, PSA 111.32, QED 0.43
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccco3)nc2C#N)cc1
InChIKey: QOWXNZLJCRNFBI-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 309.32, ALogP 3.47, HBA 6, HBD 1, PSA 84.22, QED 0.75
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S
InChIKey: GDBNIHMVTZACEH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.55, ALogP 3.06, HBA 6, HBD 1, PSA 80.34, QED 0.58
Compound (SMILES): CC1CCN(CCCCOc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIKey: KIVSYHUCLJAPLB-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 292.38, ALogP 3.49, HBA 4, HBD 0, PSA 55.61, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)Cn2c(C)cc(=O)c3ccccc32)cc1
InChIKey: BTBCTQNMORAHED-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 322.36, ALogP 2.96, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCC2CCCCC2)cc1
InChIKey: XBDODQFYBRJQSC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.46, ALogP 2.18, HBA 5, HBD 2, PSA 115.56, QED 0.72
Compound (SMILES): COC(=O)c1ccc(Oc2nc(Nc3ccc(F)cc3)nc(N3CCCC3)n2)cc1
InChIKey: KDTSOEVRGCIWHE-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 409.42, ALogP 3.93, HBA 8, HBD 1, PSA 89.47, QED 0.61