lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=NN(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12
InChIKey: RQMYNOQGZLVAKN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 409.4, ALogP 1.61, HBA 8, HBD 0, PSA 97.74, QED 0.55
Compound (SMILES): O=C(NCCCN1CCCC1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: GCFHPDFKCBIDFF-QHCPKHFHSA-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 437.61, ALogP 3.55, HBA 4, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): O=C(NC1CCCCCCC1)C1CCN(c2nc3ccccc3o2)CC1
InChIKey: SHTYTKCOCMRFDR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.48, ALogP 4.27, HBA 4, HBD 1, PSA 58.37, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccco3)C2=O)cc1
InChIKey: MVFGYEGISABJBI-NTEUORMPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.32, ALogP 2.12, HBA 4, HBD 2, PSA 91.65, QED 0.67
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)Oc1ccccc1
InChIKey: UYXQYNHJCQTFBK-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 347.44, ALogP 5.29, HBA 4, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CCOc1ccc(N/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])n2cncn2)cc1
InChIKey: JXBBURDQMAXCGB-WYMLVPIESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.64, ALogP 4.08, HBA 7, HBD 1, PSA 95.11, QED 0.42
Compound (SMILES): Nc1ccccc1C(=O)NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: IRTCFTCONSZBBX-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 330.7, ALogP 3.09, HBA 4, HBD 3, PSA 80.04, QED 0.6
Compound (SMILES): Nc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1
InChIKey: YGDOMLUEIAXTEU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.83, ALogP 3.37, HBA 6, HBD 2, PSA 85.83, QED 0.67
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1
InChIKey: PESFHUKSCHNQEI-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 394.45, ALogP 3.52, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc2nc(O)oc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: XBIFKGPUHUJCNH-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 372.45, ALogP 3.18, HBA 5, HBD 1, PSA 83.64, QED 0.76
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CC2(CC(c3ccc(Cl)cc3)=NO2)CN1C(=O)c1ccccc1
InChIKey: VOJBDDFSXMDNKD-HXBUSHRASA-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 440.89, ALogP 1.72, HBA 5, HBD 2, PSA 114.09, QED 0.74
Compound (SMILES): Clc1ccccc1Cn1nnc2c(NCCN3CCOCC3)ncnc21
InChIKey: JTJMXJYSNATRPM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.85, ALogP 1.67, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)cc1
InChIKey: FYBMPRSAOAXPTO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.51, ALogP 3.73, HBA 7, HBD 1, PSA 97.55, QED 0.5
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NCCc1ccccc1
InChIKey: FTLWUWIALIQVHE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.34, ALogP 1.15, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)NC(c3ccccc3)c3ccccc3)C(=O)C2C)cc1
InChIKey: ALVHNBKKGJOBKD-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 427.5, ALogP 4.06, HBA 3, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: CQVBTZIRVOVNHJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.56, ALogP 2.86, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: DZEZCDQXFAVQAR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.36, ALogP 4.52, HBA 3, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): CCOC(=O)CC(NC(=O)Cc1cccs1)c1ccccc1Cl
InChIKey: PKEDVIUFWOAXQI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.86, ALogP 3.75, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): CCOC1(OCC)N=C(N)C2(C#N)C(c3ccc(NC(C)=O)cc3)C12C#N
InChIKey: JPTLDLHITTZRAB-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 367.41, ALogP 1.86, HBA 7, HBD 2, PSA 133.52, QED 0.74
Compound (SMILES): Cc1ccc2nc3c(O)n(CCc4c[nH]cn4)cnc-3c2c1
InChIKey: POXFTBLCUGDBKH-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 293.33, ALogP 2.52, HBA 5, HBD 2, PSA 79.62, QED 0.61
Compound (SMILES): O=C(O)CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1
InChIKey: VYBMUZYWZUECGK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.37, ALogP 0.84, HBA 8, HBD 1, PSA 160.96, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)ON=C(N)c1ccc([N+](=O)[O-])o1
InChIKey: KZQPDSCZYFNVKY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.74, ALogP 3.28, HBA 8, HBD 1, PSA 146.99, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)NCc2cccnc2)c1
InChIKey: CFQPOFALRDIOHO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.32, ALogP 4.12, HBA 4, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): CCOC(=O)C(NC(C)=O)C(OC(C)=O)c1cccc([N+](=O)[O-])c1
InChIKey: QGECBIULUSFBRH-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 338.32, ALogP 1.27, HBA 7, HBD 1, PSA 124.84, QED 0.45
Compound (SMILES): COc1c(C)oc2c3c(ccc2c1=O)OC(C)C3
InChIKey: OBVDOZGICBHYSV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.26, ALogP 2.43, HBA 4, HBD 0, PSA 48.67, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: PZJURAQRLPSVOO-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 434.47, ALogP 3.84, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): CC(Cc1cccnc1)NC(=O)c1cc(COc2c(F)cccc2F)on1
InChIKey: MCSXVVHJDHPIDX-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 373.36, ALogP 3.29, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): Cl.OCCN(CCO)c1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: VIJILEAFVMXQGV-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 349.39, ALogP 2.83, HBA 6, HBD 2, PSA 82.62, QED 0.56
Compound (SMILES): C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O
InChIKey: SQHZDLDRIMPJDR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 505.62, ALogP 4.84, HBA 8, HBD 1, PSA 82.45, QED 0.21
Compound (SMILES): NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIKey: UWXKKXYHJXWIKQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.95, ALogP 1.98, HBA 9, HBD 2, PSA 128.26, QED 0.5
Compound (SMILES): O=C(NNC(=O)c1cccnc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: UDMYSEBNVFWWII-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 325.16, ALogP 2.85, HBA 3, HBD 3, PSA 83.12, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CC(C)OC(C)C3)C2=O)cc1
InChIKey: GOJLZNOXJZAQDY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.41, ALogP 1.6, HBA 6, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): O=C(O)CSCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NTILITYGTUKPRE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.41, ALogP 0.88, HBA 6, HBD 1, PSA 79.31, QED 0.81
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(Cc2cccc(Br)c2)CC1
InChIKey: WRUXRHAUDJAQHI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.26, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC(C(=O)NCc1ccco1)n1nc(-c2ccc(OC)cc2)ccc1=O
InChIKey: LJZNDNPHWOGFBH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.41, ALogP 2.78, HBA 6, HBD 1, PSA 86.36, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C)c1
InChIKey: MADSILDGUOMWBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.49, ALogP 5.15, HBA 7, HBD 1, PSA 124.84, QED 0.19
Compound (SMILES): C/C(Cl)=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C
InChIKey: KUVWMNIMMITQEP-YVMONPNESA-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 328.83, ALogP 2.24, HBA 6, HBD 1, PSA 72.68, QED 0.87
Compound (SMILES): COc1cccc(-n2c(=O)c3ccccc3n3c(S)nnc23)c1
InChIKey: LZDMBNLJJCAZQT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 324.37, ALogP 2.33, HBA 7, HBD 1, PSA 61.42, QED 0.57
Compound (SMILES): CC(c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1)N(C)C
InChIKey: BHQRFNRWOKGJFU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.57, ALogP 3.03, HBA 7, HBD 1, PSA 83.36, QED 0.56
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: MVFXEQQDOLNKJS-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 416.5, ALogP 4.89, HBA 6, HBD 0, PSA 61.19, QED 0.25
Compound (SMILES): O=c1cc(CSc2nnc(Nc3ccccc3F)s2)nc2sccn12
InChIKey: DEHZTXOGDKRWBY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.48, ALogP 3.78, HBA 9, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)s2)cc1
InChIKey: RNAIEVXTRUNBIX-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 342.45, ALogP 3.64, HBA 6, HBD 1, PSA 67.77, QED 0.72
Compound (SMILES): CC1(CCc2ccccc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O
InChIKey: GGVWRPCIKKOFML-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 455.31, ALogP 3.94, HBA 5, HBD 1, PSA 88.33, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc2nc(C)c(CCC(=O)NC(C)CCc3ccco3)c(C)n2n1
InChIKey: VCINWMGQKDKGHI-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 446.55, ALogP 4.68, HBA 6, HBD 1, PSA 81.66, QED 0.4
Compound (SMILES): COc1ccc(OC)c(CN2CCN(Cc3cc(=O)oc4cc(O)ccc34)CC2)c1
InChIKey: VQGRKCJXWNBRMZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.47, ALogP 2.83, HBA 7, HBD 1, PSA 75.38, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1-c1ccccc1
InChIKey: VFGKFMLJZQKLSA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.81, ALogP 4.39, HBA 5, HBD 1, PSA 85.61, QED 0.65
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](CO)N(C(=O)NC2CCCC2)C3=N1
InChIKey: GKDZXAJWEBLMMT-JPYDJGNCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.64, ALogP 3.04, HBA 8, HBD 2, PSA 120.77, QED 0.52
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1
InChIKey: PTXXDAMWJSDSIF-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 350.4, ALogP 2.46, HBA 5, HBD 2, PSA 93.73, QED 0.83
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12
InChIKey: KTTAQVUVZWEFEQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Parental Cell Counter Screen for Stat Signaling Pathway Assay. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.78, ALogP 3.45, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1cccs1
InChIKey: MYUGZUAHSOWGTR-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 243.29, ALogP 3.26, HBA 3, HBD 2, PSA 64.92, QED 0.85
Compound (SMILES): O=C(CN1CCCCCC1=O)OCc1ncc(-c2ccccc2)o1
InChIKey: LHTPJOFNQYAFCH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.37, ALogP 2.79, HBA 5, HBD 0, PSA 72.64, QED 0.79
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1
InChIKey: FKSJBFMUNWPNHI-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 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.47, ALogP 2.06, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: FGPQHXPCZCZXMB-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 477.33, ALogP 1.22, HBA 8, HBD 1, PSA 119.83, QED 0.66
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1
InChIKey: MPMJIFBQXRSIRN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.51, ALogP 3.47, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CN(CC(=O)N1CCOCC1)C(=O)CSc1nc2ccccc2s1
InChIKey: ZOELMQHDGGKUMG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.48, ALogP 1.71, HBA 6, HBD 0, PSA 62.74, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: WVQODCPXOCIDGU-VMPITWQZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.41, ALogP 1.45, HBA 5, HBD 3, PSA 114.43, QED 0.57
Compound (SMILES): CN1CCN(Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC1
InChIKey: MYODLMXVGCTVEB-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 350.42, ALogP 2.91, HBA 5, HBD 1, PSA 56.92, QED 0.74
Compound (SMILES): CCN1CCN(CC(O)COC(c2ccccc2)c2ccccc2)CC1
InChIKey: QGZBJBRIMBDZQA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.49, ALogP 2.79, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)Cc1ccccc1
InChIKey: DUIZGDIPPCQVNM-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 317.41, ALogP 3.67, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCc1nc(SCC(=O)N2CCc3ccccc32)c2oc3ccccc3c2n1
InChIKey: DJQZPCPBEVMTHF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim). (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.62, HBA 5, HBD 0, PSA 59.23, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)c2ccoc2C)n1
InChIKey: MQSPSHBJLCZCOJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.24, ALogP 2.54, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2onc(C)c2Cl)cc1
InChIKey: XGTYSBLRNQWNOZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.69, ALogP 3.2, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): O=C(O)c1cn(C2CCCCC2)c2ccccc2c1=O
InChIKey: DTLUKEHVTWNAGE-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 271.32, ALogP 3.2, HBA 3, HBD 1, PSA 59.3, QED 0.91
Compound (SMILES): Cc1csc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1
InChIKey: KSOAAPSTQLWAHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.55, ALogP 2.97, HBA 6, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: QZSWKBCIUCFHPP-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 388.49, ALogP 2.88, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CCC1SC(NC(=O)c2ccc(Cl)c(Cl)c2)=NC1=O
InChIKey: QBMPAHXTZPYQRR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.2, ALogP 3.13, HBA 3, HBD 1, PSA 58.53, QED 0.91
Compound (SMILES): Cc1ccccc1CN1CCCC(C(=O)N2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: WTNZIURNLRLLSG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.45, ALogP 3.22, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: PJDUFKAOMSSNDM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.81, ALogP 4.39, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCCO2
InChIKey: SOTNVBWCONYPHY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 553.63, ALogP 5.98, HBA 5, HBD 1, PSA 80.76, QED 0.3
Compound (SMILES): CCNC(=O)C(=O)Nc1ccc(OC)c(Cl)c1
InChIKey: XRDKEYIQFLJYHV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.69, ALogP 1.42, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)c1cc(S(=O)(=O)NCc2ccncc2)ccc1Cl
InChIKey: XQBICTDEPPNQSX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.88, ALogP 3.47, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3[nH]nc4ccccc34)CC2)cc1
InChIKey: QMHGLGYCFYZITI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.41, ALogP 2.73, HBA 4, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1
InChIKey: QCPGSEWANJCEFA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.41, ALogP 2.49, HBA 7, HBD 1, PSA 98.48, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O
InChIKey: JGYONLFUWWKGJN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.34, ALogP 4.49, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: CFIBLWVDSOULEN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 365.77, ALogP 4.96, HBA 4, HBD 1, PSA 72.45, QED 0.52
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(-c3ccccc3F)c2C)CS1
InChIKey: NLBCTXFSWJUTED-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 374.49, ALogP 3.67, HBA 6, HBD 1, PSA 50.91, QED 0.79
Compound (SMILES): COCCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1
InChIKey: QCEIQXLDJPZGPZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.47, ALogP 2.73, HBA 7, HBD 1, PSA 82.18, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3ncnn23)cc1OC
InChIKey: UTXCODWBMMXAMI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.26, ALogP 4.24, HBA 6, HBD 0, PSA 61.54, QED 0.5
Compound (SMILES): CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)OC
InChIKey: ZHKJMOMXIMPUDL-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 346.39, ALogP 2.97, HBA 7, HBD 0, PSA 69.38, QED 0.52
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1nc(C)cc1C
InChIKey: ORONAIOYWXJTOY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.46, ALogP 3.43, HBA 5, HBD 0, PSA 61.19, QED 0.86
Compound (SMILES): CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: BNDRHGMIBIFEID-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 325.43, ALogP 1.4, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): Cc1cccc(-c2nc(NCCCN(C)C)c3ccccc3n2)c1.Cl
InChIKey: LODPYXMNWBWYLR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.44, ALogP 3.97, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): O=C(COc1ccccc1)N1CCN(C2CCCC2)CC1.O=C(O)C(=O)O
InChIKey: SBTNDHHHORHQCT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.39, ALogP 2.15, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)c3ccccc3c2=O)c(OC)c1
InChIKey: OYNDNODRQBJACG-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 527.58, ALogP 2.48, HBA 8, HBD 1, PSA 106, QED 0.39
Compound (SMILES): COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3o2)cc1
InChIKey: VSDQVGRKPJRDGJ-JLHYYAGUSA-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 309.32, ALogP 3.85, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): O=C(CSCc1ccccc1F)NCc1ccc(F)cc1
InChIKey: AQBOATRVXAEECQ-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 307.37, ALogP 3.51, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(N3CCCCCC3)cc2)C(=O)NC1=S
InChIKey: VUKDEDOJFYPNSZ-QINSGFPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.45, ALogP 2.32, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): O=C(O)c1c(O)nc2c(oc3ccccc32)c1-c1ccccc1
InChIKey: UDIMHEDOWCIESR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.29, ALogP 4.05, HBA 4, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): CCN1CCN(CCCN(Cc2ccco2)C(S)=Nc2ccc(C)c(Cl)c2)CC1
InChIKey: CTHFPUVDOBFICV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.04, ALogP 4.69, HBA 4, HBD 1, PSA 35.22, QED 0.37
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3ccc(C)c(C)c3)n2)cc1
InChIKey: WXMAKWBPFWKZLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.41, ALogP 3.93, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.Cl
InChIKey: UJVSHAAHIHWJAZ-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 339.4, ALogP 3.46, HBA 6, HBD 0, PSA 68.46, QED 0.68