lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O
InChIKey: BVLQERVJVNXVJB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 309.39, ALogP 1.27, HBA 5, HBD 0, PSA 64.31, QED 0.85
Compound (SMILES): c1cncc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIKey: ZEVUGHNZWGAZNP-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 334.37, ALogP 2.04, HBA 9, HBD 0, PSA 86.68, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1F)c1ccc2c(c1)OCCO2
InChIKey: IEEYGYKWNJUEBP-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 288.27, ALogP 2.95, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)o1
InChIKey: HHJADECMSYMEIJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): CC1(OC(=O)c2cnc3ccccc3n2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIKey: GXLKOXUDSCZVDH-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 388.38, ALogP 2.83, HBA 7, HBD 0, PSA 95.45, QED 0.59
Compound (SMILES): S=C(Nc1ccccc1Cl)N1CCOCC1
InChIKey: IKNIEXDUNQAKKG-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 256.76, ALogP 2.37, HBA 2, HBD 1, PSA 24.5, QED 0.78
Compound (SMILES): Cn1ccc(=S)c2ccccc21
InChIKey: UHFHXGARFLWEAF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 175.26, ALogP 2.91, HBA 2, HBD 0, PSA 4.93, QED 0.56
Compound (SMILES): N#CCSc1ncnc2ccccc12
InChIKey: YGTKOIRBAFXPTK-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 201.25, ALogP 2.25, HBA 4, HBD 0, PSA 49.57, QED 0.55
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1c[nH]c2ccccc12
InChIKey: NFEHNGQYESLDBV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 462.58, ALogP 3.58, HBA 7, HBD 1, PSA 80.22, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2cc3cc4ccccc4nc3s2)cc1
InChIKey: WJJFWEQXRULRQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.48, ALogP 3.38, HBA 5, HBD 2, PSA 88.16, QED 0.52
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c2nnc(Cc3ccccc3)c(=O)n12
InChIKey: NAOZKJUYZSVAPU-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 375.39, ALogP 2.04, HBA 8, HBD 0, PSA 91.38, QED 0.5
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)nc(N2CCOCC2)n1
InChIKey: WDUCGVYKFCPBIQ-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 284.32, ALogP 1.08, HBA 5, HBD 1, PSA 81.34, QED 0.91
Compound (SMILES): CC(C)=NNC(=O)C1=NNC(=O)C1
InChIKey: XQFIBJLYBMBCIR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 182.18, ALogP -0.63, HBA 4, HBD 2, PSA 82.92, QED 0.44
Compound (SMILES): O=C(NNc1ccc(F)cc1F)C1CCC1
InChIKey: JHIPOADNOOVJBZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 226.23, ALogP 2.21, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCC(C)NC(=O)NC(=O)N(C1CCCCC1)S(C)(=O)=O
InChIKey: GHRYIJJPELFMIS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.43, ALogP 1.8, HBA 4, HBD 2, PSA 95.58, QED 0.83
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cc1cccs1
InChIKey: HLOBYLGUYYVXFV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.53, ALogP 4.14, HBA 4, HBD 1, PSA 62.55, QED 0.74
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3nc(C)c(Cl)c3C)C2SC1
InChIKey: GLWRNZFZGQSOCS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.94, ALogP 1.09, HBA 8, HBD 2, PSA 130.83, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1)c1cccc(NC(=S)NCCN2CCOCC2)c1
InChIKey: QUMWLIWTPWCOOQ-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 499.46, ALogP 2.87, HBA 5, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): CCCn1ncc2c(Nc3ccc(C)c(C)c3)ncnc21
InChIKey: KWZRYRNXGKAAFQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.36, ALogP 3.6, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(C(C)(C)C)cc1
InChIKey: UYJHKEGYHXDGEM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.46, ALogP 3.26, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCCCNC(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: ZZXSDPSLHVYMLC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.32, ALogP 2.1, HBA 4, HBD 3, PSA 82.45, QED 0.73
Compound (SMILES): CCOCCCN=C(S)N(Cc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: RCUFQEKOSIVSRM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.54, ALogP 4.05, HBA 5, HBD 2, PSA 70.84, QED 0.24
Compound (SMILES): Cl.N=C1c2ccccc2CN1CC(=O)c1ccccc1
InChIKey: CGBUJRHNLNFQMY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.3, ALogP 2.71, HBA 2, HBD 1, PSA 44.16, QED 0.85
Compound (SMILES): CCOc1ccccc1C1C2=C(O)OCC2=Nc2cc3c(cc21)OCO3
InChIKey: MTLWDRFVKKEAFT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP 3.83, HBA 6, HBD 1, PSA 69.51, QED 0.91
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: ZFQPVSFXDMURIG-OUKQBFOZSA-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 324.38, ALogP 4.05, HBA 3, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): CCC1Oc2ccccc2N(CC(=O)NCCCN2CCCCC2CC)C1=O
InChIKey: GPNVWHXBSLWUIM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.52, ALogP 2.96, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIKey: KRLYUXNVUKKXJP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.46, ALogP 2.97, HBA 7, HBD 1, PSA 94.59, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccc(OC)cc3)c2)cc1
InChIKey: WSAYQCNCPPLYGM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 3.59, HBA 7, HBD 2, PSA 106.2, QED 0.49
Compound (SMILES): Nn1cnc2c3ccccc3nc-2c1O
InChIKey: BOMMJBOMRZVTHL-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 200.2, ALogP 0.96, HBA 5, HBD 2, PSA 76.96, QED 0.53
Compound (SMILES): O=[N+]([O-])/C(=C\Nc1ccc(F)cc1F)S(=O)(=O)c1ccccc1
InChIKey: HORSMDVQNGSXEW-NTEUORMPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 340.31, ALogP 2.93, HBA 5, HBD 1, PSA 89.31, QED 0.67
Compound (SMILES): CC(C)c1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2F)s1
InChIKey: DPMDEENUTICENI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.45, ALogP 3.44, HBA 5, HBD 2, PSA 87.22, QED 0.85
Compound (SMILES): CCC(c1nc2ccccc2c(=O)n1CCCn1ccnc1)N1C(=O)c2ccccc2C1=O
InChIKey: KTYZROKVOSNJLP-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.49, ALogP 3.43, HBA 7, HBD 0, PSA 90.09, QED 0.41
Compound (SMILES): O=C(NC1CCCCCC1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: QWTVNHMGQDIMBX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.53, ALogP 3.23, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\C(=O)NCC(=O)N2C)cc1
InChIKey: COMNCFILOCXRLL-YRNVUSSQSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.62, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: FVVRDVKVRPNLSF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 18790 nM (pChEMBL 4.730000019073486)
Descriptors: MW 360.8, ALogP 2.73, HBA 3, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)C3CCC(CNc4nc(S)nc5ccccc45)CC3)CC2)cc1
InChIKey: AWWUAWNKXYUOAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 548.76, ALogP 4.47, HBA 8, HBD 3, PSA 82.62, QED 0.2
Compound (SMILES): C=CCN=C(S)N1CCC(C(N)=O)CC1
InChIKey: HSNDFLMYHFJMLF-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.33, ALogP 0.66, HBA 2, HBD 2, PSA 58.69, QED 0.32
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)c1
InChIKey: NDFKVNXUTREEFX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.55, ALogP 3.97, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): O=C1CC(C(=O)Nc2ccc(Br)cc2)C2(CCCC2)O1
InChIKey: KXKDXIRYEKFNQS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.2, ALogP 3.26, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C(CSCCO)Nc1cccc2ccccc12
InChIKey: ZJIABWQUQXMIGR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.35, ALogP 2.5, HBA 3, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1
InChIKey: SBQCVPCGHZZSQZ-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 376.46, ALogP 3.88, HBA 5, HBD 0, PSA 58.56, QED 0.69
Compound (SMILES): CCc1cccc(C)c1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: JWEUJNVOSQNZPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.42, ALogP 2.34, HBA 4, HBD 1, PSA 83.55, QED 0.91
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: QVWICQPCGMILLJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.34, ALogP 5.39, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)c1
InChIKey: IOWGYHQXHGMMSE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 456.52, ALogP 2.28, HBA 8, HBD 2, PSA 111.55, QED 0.38
Compound (SMILES): Cc1ccn2c(C(=O)c3ccc(Cl)cc3)cnc2c1
InChIKey: CKXLDTVCXCLZQJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.72, ALogP 3.53, HBA 3, HBD 0, PSA 34.37, QED 0.67
Compound (SMILES): Br.Cc1nc(C)c(-c2csc(Nc3ccc(N)cc3)n2)s1
InChIKey: JCSHLPBCCZWAPQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.43, ALogP 4.21, HBA 6, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): CCCCN(CCCC)C(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
InChIKey: HGDPQONFDLAIJD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.65, ALogP 4.64, HBA 6, HBD 1, PSA 71.69, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1F
InChIKey: XWTPYSBJCFKFCR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.41, ALogP 3.35, HBA 7, HBD 2, PSA 97.35, QED 0.5
Compound (SMILES): CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)s1
InChIKey: XDMZDRNYKIVYIW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.5, ALogP 4.56, HBA 8, HBD 1, PSA 96.53, QED 0.32
Compound (SMILES): Cc1cccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1
InChIKey: OGEIPSHWRLGGQV-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 334.3, ALogP 3.97, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1
InChIKey: MTPBVCOOHVQYGM-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 302.33, ALogP 1.25, HBA 5, HBD 0, PSA 67.15, QED 0.84
Compound (SMILES): Cc1cc(C(=O)OC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)c(C)o1
InChIKey: WAGQFENZSIHEGF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.38, ALogP 5.45, HBA 4, HBD 1, PSA 68.54, QED 0.56
Compound (SMILES): Clc1ccc(-c2csc(-c3cccnc3)n2)s1
InChIKey: UHTILJKZSOYRID-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.79, ALogP 4.59, HBA 4, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccccc3F)n2n1
InChIKey: QQNOGLCRGGVBLR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.55, ALogP 4.27, HBA 7, HBD 2, PSA 100.86, QED 0.27
Compound (SMILES): CCC(C(=O)O)N1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S
InChIKey: KJENGCMUGBOVLB-VDVFTDKOSA-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 347.46, ALogP 3.7, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): Cc1nc(Sc2ccc(Cl)cc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: SIGBCXXRVQFZBV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.77, ALogP 4.28, HBA 5, HBD 0, PSA 79.82, QED 0.62
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccccc3S(=O)(=O)Cc3ccc(Cl)cc3)o2)cc1
InChIKey: FEPVLLXEAWPRGQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.91, ALogP 5.34, HBA 5, HBD 0, PSA 73.06, QED 0.43
Compound (SMILES): CN1CCc2c(C#N)c(N3CCCCC3)nc(NCc3ccccc3)c2C1
InChIKey: BGTVSCUIMOUGOF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.49, ALogP 3.54, HBA 5, HBD 1, PSA 55.19, QED 0.9
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NCc1ccccc1C
InChIKey: NTAWDVISZFAWNO-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 272.3, ALogP 3.52, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): CC(C)(C)c1ccccc1OCC(=O)Nc1nc[nH]n1
InChIKey: XPMNWHIVLSYPTG-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 274.32, ALogP 2.12, HBA 4, HBD 2, PSA 79.9, QED 0.89
Compound (SMILES): CC(C)N1CC(C(=O)Nc2ccc(Br)c(Cl)c2)CC1=O
InChIKey: AEILPZOZSYMSEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.65, ALogP 3.3, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1
InChIKey: IVQVXCSNUVRUNJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 278.31, ALogP 3.12, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(C)=O)nn32)cc1
InChIKey: SCCOYUYDKOOHDH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.85, ALogP 3.95, HBA 6, HBD 2, PSA 81.07, QED 0.7
Compound (SMILES): Cc1nnc2oc(O)c(C)c(C)c1-2
InChIKey: FAAPTFZIHOGZNB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 178.19, ALogP 1.81, HBA 4, HBD 1, PSA 59.15, QED 0.67
Compound (SMILES): CC1CN(Cc2cc(=O)n3ccsc3n2)CC(C)O1
InChIKey: SSKDEIZZNPPARC-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 279.37, ALogP 1.37, HBA 6, HBD 0, PSA 46.84, QED 0.83
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)CN(CCC(C)C)C(=O)N3)c1
InChIKey: FNOQTUBJNOCAFZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): c1ccc(-c2ccc(C3=Nn4c(nnc4-c4cccs4)SC3)cc2)cc1
InChIKey: WAYXXANMOSKOGB-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 374.49, ALogP 5.03, HBA 6, HBD 0, PSA 43.07, QED 0.5
Compound (SMILES): OC(c1ccccc1)c1nc2ccccc2s1
InChIKey: CIGCMDAWHHOUBO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.32, ALogP 3.38, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): CNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)SC3
InChIKey: MCELVCQLZIZHSQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 295.43, ALogP 2.6, HBA 6, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN2C(=O)OCC(C)C)c1
InChIKey: FSPUSFZXAIPEJO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.39, ALogP 3.19, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: GXLXRHWFZGOWLO-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 358.37, ALogP 2.95, HBA 4, HBD 2, PSA 76.66, QED 0.86
Compound (SMILES): COC(=O)c1cc(CN2CCN(c3ccccc3)CC2)ccc1O.Cl
InChIKey: FXSCQHRKFWDWPQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 2.5, HBA 5, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): CCOc1ccc(Nc2nc(O)c3c(n2)CCC3)cc1
InChIKey: KKGKVDJWIMUJLV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 2.81, HBA 5, HBD 2, PSA 67.27, QED 0.89
Compound (SMILES): Cc1nnc(NC(=O)CSc2ccc(-c3ccccn3)nn2)s1
InChIKey: SRXVVYKEZXBKMI-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 344.43, ALogP 2.43, HBA 8, HBD 1, PSA 93.55, QED 0.71
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2C1=O)NC1CCCC1
InChIKey: MJWLPAVCJNZQGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.41, ALogP 2.9, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CCN(CCO)Cc1csc2ccc(C(C)(C)C)cc12.Cl
InChIKey: KONCRXIJFMFITL-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 291.46, ALogP 4.01, HBA 3, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ccc(C(=O)Nc2ccccc2OC)cc1[N+](=O)[O-]
InChIKey: TVDMIBXJHOTRLN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.53, ALogP 4.27, HBA 7, HBD 2, PSA 119.8, QED 0.25
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1
InChIKey: UJLGDUOLPCWMTN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.58, ALogP 1.67, HBA 8, HBD 0, PSA 116.92, QED 0.55
Compound (SMILES): O=C1c2ccccc2CC1Sc1nnc(-c2ccncc2)o1
InChIKey: XRYZFVAUHWSGCP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.35, ALogP 3.03, HBA 6, HBD 0, PSA 68.88, QED 0.74
Compound (SMILES): CC(=O)N1CCN(C(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)CC1
InChIKey: PJZQEPMJHYNWCR-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 412.48, ALogP 1.3, HBA 8, HBD 1, PSA 104.45, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N3CCOCC3)noc1-2
InChIKey: XFEFQRWGQSMSCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 314.34, ALogP 1.92, HBA 5, HBD 0, PSA 64.8, QED 0.85
Compound (SMILES): O=C1N/C(=C\c2ccc(N3CCOCC3)c(F)c2)C(=O)N1Cc1ccccc1
InChIKey: SXOJSVQGUIMPDA-AQTBWJFISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.41, ALogP 2.76, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): O=C(Cn1nnc(-c2cc(Cl)ccc2-n2cnnn2)n1)N1CCCc2ccccc21
InChIKey: OSICUMOMEQQJPV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.85, ALogP 1.95, HBA 9, HBD 0, PSA 107.51, QED 0.5
Compound (SMILES): CCOc1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1
InChIKey: PDCISGKZFDGSHO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.4, ALogP 0.73, HBA 5, HBD 1, PSA 30.98, QED 0.86
Compound (SMILES): COc1ccc(C2=NOC(COC(=O)c3ccc4ccccc4n3)C2)cc1
InChIKey: GQAHKIATSJSBMD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.39, ALogP 3.59, HBA 6, HBD 0, PSA 70.01, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC2(C(F)(F)F)NC(=O)N(CCCc3ccccc3)C2=O)cc1
InChIKey: JJVKTZPOAKNWCA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 463.46, ALogP 3.65, HBA 4, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: LTEMSSPLCZTGSU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 3.25, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): c1ccc(C2CCC3(CC2)Oc2ccccc2C2CC(c4cccnc4)=NN23)cc1
InChIKey: AXDPXUQHJWOGBM-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 395.51, ALogP 5.68, HBA 4, HBD 0, PSA 37.72, QED 0.56