lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: JYJGKSFAPOVXPP-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 437.44, ALogP 4.22, HBA 6, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): O=C(c1ccc(COc2ccccc2Cl)o1)N1CCCC1
InChIKey: QWHSWXPLRITIDI-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 305.76, ALogP 3.75, HBA 3, HBD 0, PSA 42.68, QED 0.86
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1ccncc1
InChIKey: LFZFVTWZXXUHRR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.2, ALogP 1.47, HBA 4, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): CCOC(=O)CN1NC2(CCCCC2)N=C1S
InChIKey: CCOSADRAZZPGQJ-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 257.36, ALogP 1.32, HBA 5, HBD 2, PSA 53.93, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: UCVPPJCRLDJQCU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.5, ALogP 4.85, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1no[n+]([O-])c1COc1ccc(/C=C2\NC(=S)NC2=O)cc1
InChIKey: HTSPVMAXDHUKNN-WDZFZDKYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.34, ALogP 0.54, HBA 6, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): Cc1ccc(CSc2nnc(C(F)(F)F)n2Cc2ccc(F)cc2)cc1
InChIKey: LZOWNXQPZNCIMA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.4, ALogP 5.09, HBA 4, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1cccc(Br)c1
InChIKey: RQUSDTWRBIDVPI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.31, ALogP 1.57, HBA 7, HBD 1, PSA 101.49, QED 0.74
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(N)cc1
InChIKey: MHZQWYQBRRHREA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.32, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1N)CCC3
InChIKey: QGWAHKVHVJPXHJ-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 288.35, ALogP 3.2, HBA 5, HBD 1, PSA 78.35, QED 0.88
Compound (SMILES): N=C(NOC(=O)c1csnn1)c1ccc(C(F)(F)F)cc1
InChIKey: MDXBEQCLQHEBTJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.26, ALogP 2.24, HBA 6, HBD 2, PSA 87.96, QED 0.5
Compound (SMILES): CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.O.O.O.[Na+].[Na+]
InChIKey: XMCDZRXQAGFWAK-GKOQNWLYSA-L
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 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(N)nc(CSc2ncccn2)n1
InChIKey: DJJKBSKVSXPDMW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.85, ALogP 3.24, HBA 8, HBD 2, PSA 102.5, QED 0.53
Compound (SMILES): CCC(C)NC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21
InChIKey: JWRVIRQLMPMFEJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.6, ALogP 3.34, HBA 7, HBD 2, PSA 102.2, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: XSVCEBBMABROJT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.81, ALogP 1.95, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): O=C(Nc1nc[nH]n1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: CJYNYSKSOIRQNL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.36, ALogP 0.08, HBA 6, HBD 2, PSA 117.28, QED 0.82
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccco1
InChIKey: JUDFAWFMOZCWEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.32, ALogP 4.11, HBA 6, HBD 2, PSA 106.87, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c(C(=O)OCC)c1C
InChIKey: HRORPTLYMJBHQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.49, ALogP 3.03, HBA 8, HBD 1, PSA 119.08, QED 0.48
Compound (SMILES): Oc1nc(CSc2nc(-c3ccccc3)cs2)nc2ccccc12
InChIKey: PHIRDPOHUXABLP-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 351.46, ALogP 4.75, HBA 6, HBD 1, PSA 58.9, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2F)C2(CCCCCC2)OC1=O
InChIKey: VRCFNXACMGZEMW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.35, ALogP 3.87, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cccc2ccccc12
InChIKey: VIUCACLIKCQYBA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 3.4, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): Cc1ccccc1Cn1cnc2c(oc3ccccc32)c1=O
InChIKey: RHVFKMZXDOTKNA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 290.32, ALogP 3.5, HBA 4, HBD 0, PSA 48.03, QED 0.57
Compound (SMILES): COC(=O)C(C)(C)NC(=O)c1cccs1
InChIKey: HOMHZUCEIKGEOR-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 227.28, ALogP 1.43, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)CC(C)(C)C)nc2c1c(=O)oc1ccccc12
InChIKey: OHCDYPCYCBWIGV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.38, ALogP 4.02, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CC(C)(C)NCCOc1ccc(Br)cc1.Cl
InChIKey: FIPMVEYFPOCQJM-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 272.19, ALogP 3.22, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIKey: ZWLMJQXTLIZYRX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.33, ALogP 0.52, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): COC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)c(C#N)c1C
InChIKey: SBFUWAJSNMHPOF-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 360.39, ALogP 2.98, HBA 7, HBD 1, PSA 97.65, QED 0.82
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)c(Oc3ccccc3O)c2C)n1
InChIKey: DDUYSBSUKFREEK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.33, ALogP 2.79, HBA 7, HBD 2, PSA 93.29, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)c3ccccc3F)n2C)n(C)c1=O
InChIKey: XVXGMJOVTRFMID-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.39, ALogP 1.08, HBA 8, HBD 0, PSA 78.89, QED 0.51
Compound (SMILES): O=c1c2ccccc2c2ccccc2c(=O)n1-c1cc2c3ccccc3ccc2c2ccccc12
InChIKey: SQTNIIDYSRRCTE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.51, ALogP 6.96, HBA 3, HBD 0, PSA 39.07, QED 0.25
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1ccc2c(c1)OCCO2
InChIKey: XRTSIORUDZRRLY-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 313.34, ALogP 2.71, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)no1
InChIKey: WHMFEROJIFNBQW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.21, ALogP 3.45, HBA 6, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): CNC(=O)ON=C(N)Cc1csc2ccc(Cl)cc12
InChIKey: KHYWKBJYFQFLPT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.77, ALogP 2.73, HBA 4, HBD 2, PSA 76.71, QED 0.4
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: BUXRDXMSBNLPFR-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 334.4, ALogP 4.74, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1
InChIKey: BKXMEPZMWIZTIS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.47, ALogP 2.91, HBA 8, HBD 1, PSA 95.34, QED 0.45
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: AOPZQKZQDGEGBS-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 431.48, ALogP 3.79, HBA 8, HBD 1, PSA 91.16, QED 0.46
Compound (SMILES): CC12CCC(C(=O)N3CCCc4ccccc43)(CC1=O)C2(C)C
InChIKey: MNHDPTVCACLTCZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.43, ALogP 3.75, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccco1)OCCO2
InChIKey: BXOXIZKNFWWGBB-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 287.27, ALogP 2.51, HBA 5, HBD 1, PSA 77.77, QED 0.88
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)N(C)C)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: TXIVFXKOWHBBJN-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 428.51, ALogP 1.71, HBA 6, HBD 0, PSA 92.58, QED 0.62
Compound (SMILES): COCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccc(C)cc1
InChIKey: QQMMNLITYGYHQA-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 366.42, ALogP 3.44, HBA 5, HBD 1, PSA 71.89, QED 0.72
Compound (SMILES): CCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: OZIMLLXFBMLCSB-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 305.72, ALogP 3.88, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: QOZFCKXEVSGWGS-ZHIYBZGJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 288.39, ALogP 3.31, HBA 3, HBD 3, PSA 60.69, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NN1CCOCC1
InChIKey: HYYYZLKCFJTFHV-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 301.8, ALogP 2.1, HBA 4, HBD 2, PSA 46.09, QED 0.51
Compound (SMILES): Cn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21
InChIKey: KKNKBONMMKSMNC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.43, ALogP 1.94, HBA 7, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)cs2)cc1
InChIKey: HVYKCPZFHOVWLW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.4, ALogP 4.62, HBA 5, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): CC(C)OCCCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: LDFRQWASIJAVMO-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 307.42, ALogP 2.93, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1cccc(N2C(=O)C(Cl)=C(N3CCN[C@H](C)C3)C2=O)c1
InChIKey: LFALXEADFGFZMM-SNVBAGLBSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.79, ALogP 1.31, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCC(=O)Nc1sc(C(=O)Nc2ccccc2F)c(C)c1C(=O)OC
InChIKey: CZXJTBRKQXGRIH-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 364.4, ALogP 3.58, HBA 5, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: XDCLXSUXUHMIEB-VCHYOVAHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.43, ALogP 3.4, HBA 5, HBD 2, PSA 108.65, QED 0.52
Compound (SMILES): CC[C@@H](C)[C@H](CN[C@H](CNC)C(C)C)NC[C@@H](C)c1ccc(CC(C)C)cc1
InChIKey: WEODAEXVSCPAJE-YENTXNKWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.67, ALogP 4.83, HBA 3, HBD 3, PSA 36.09, QED 0.43
Compound (SMILES): O=C(O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: VYKQDWPBYULGPF-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 219.24, ALogP 1.12, HBA 2, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): O=C1c2ccccc2NC(c2ccncc2)N1c1ccccn1
InChIKey: HNXPTEGOEYUSBH-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 302.34, ALogP 3.25, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: PYIPWNIODBQXSI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.85, ALogP 5.14, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: DLFJEYJDKJLRAF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.47, ALogP 4.81, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=c1c2ccccc2nc(CNc2ccccc2)n1-c1ccccc1
InChIKey: XFHRNEODJPUODD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.39, ALogP 4, HBA 4, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)OCO3)c2ncccc2c1
InChIKey: FQECTTAYWDDRSV-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 322.32, ALogP 3.22, HBA 5, HBD 1, PSA 69.68, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1cccc(O)c1)c1ccco1
InChIKey: RMDOBGURCUPDKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.29, ALogP 2.11, HBA 4, HBD 3, PSA 74.5, QED 0.72
Compound (SMILES): Cc1ccc(C2(CC(=O)O)CCOC(C)(C)C2)cc1
InChIKey: UPNXXGADFIOAJF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.35, ALogP 3.3, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): Cc1ccc2ncccc2c1
InChIKey: LUYISICIYVKBTA-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 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c3ccccc23)C1
InChIKey: RWSKQQUCTXWYDW-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 377.46, ALogP 2.81, HBA 5, HBD 0, PSA 72.91, QED 0.75
Compound (SMILES): Cc1cccc(CCNC(=O)c2cc(O)nc3ccc(Br)cc23)c1
InChIKey: LGUHPJQYRUDSRP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.26, ALogP 3.98, HBA 3, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): C=C1c2cc(OC)ccc2NC(=O)N1CC
InChIKey: ZNDQYUNOPFXNQZ-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 218.26, ALogP 2.53, HBA 2, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Cc1oc(-c2cccs2)nc1CSCC(=O)NC1CC1
InChIKey: QPPSHTVYSBZQQH-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 308.43, ALogP 3.22, HBA 5, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): O=C(O)c1ccc(NCCC2=CCCCC2)c([N+](=O)[O-])c1
InChIKey: SRHYBNXVJLWXTE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 2, PSA 92.47, QED 0.47
Compound (SMILES): Cc1c(OCC(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: DYVVXYILZSXVAU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.43, ALogP 2.37, HBA 6, HBD 1, PSA 86.36, QED 0.5
Compound (SMILES): O=S(=O)(N1CCCCC1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: LSQGZLSBBXOZQI-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 394.56, ALogP 0.46, HBA 4, HBD 0, PSA 81.24, QED 0.69
Compound (SMILES): Cc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: YHPUKWHWFWQEFU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.39, ALogP 3.03, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3SC(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIKey: PFFYFNYHJJAZOY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.47, ALogP 6.26, HBA 4, HBD 0, PSA 55.5, QED 0.4
Compound (SMILES): O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: QTLCHLVKNDJTRO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.68, ALogP 4.71, HBA 6, HBD 1, PSA 82.61, QED 0.39
Compound (SMILES): O=C1NC(=O)C(=Cc2ccccc2OCCOc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: BHFAJVAGGJLGJJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.34, ALogP 1.8, HBA 7, HBD 2, PSA 136.87, QED 0.24
Compound (SMILES): COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(OC)cc1OC
InChIKey: FDSKOGBOOWPPEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.41, ALogP 2.91, HBA 6, HBD 2, PSA 106.72, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SGBUMPHIGPIMQC-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 355.42, ALogP 3.65, HBA 5, HBD 0, PSA 75.81, QED 0.62
Compound (SMILES): CN(C)C(CN1C(=O)C2CC=CCC2C1=O)c1cn(C)c2ccccc12.Cl
InChIKey: RWKFCMHECLNSAX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 351.45, ALogP 2.73, HBA 4, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(O)c3c[nH]nc3n2)cc1
InChIKey: YUAWAECXAXIJOI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.38, ALogP 2.19, HBA 7, HBD 3, PSA 113.02, QED 0.46
Compound (SMILES): CC(=O)c1c(C)n(CC2CCCO2)c2ccc(O)cc12
InChIKey: FMZACKCZWWDKRI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.33, ALogP 3.04, HBA 4, HBD 1, PSA 51.46, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSC(C)(C)C)c(Cl)c1Cl
InChIKey: WBCPXOKESPBITE-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 = 2375.6 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.34, ALogP 3.81, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2
InChIKey: LEPVPLHDJMIMGR-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 344.39, ALogP 2.53, HBA 5, HBD 0, PSA 68.2, QED 0.86
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+]
InChIKey: FKKAEMQFOIDZNY-CODXZCKSSA-M
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 460.52, ALogP 1.97, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nc1N
InChIKey: ZKCDATHUKUSBKO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.41, ALogP 2.69, HBA 6, HBD 1, PSA 87.21, QED 0.79
Compound (SMILES): CSc1ncc(CO)n1Cc1ccccc1
InChIKey: FMJGFHYBHKEGDL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 234.32, ALogP 2.15, HBA 4, HBD 1, PSA 38.05, QED 0.82
Compound (SMILES): Clc1ccc(OCc2cn3ccccc3n2)c2ncccc12
InChIKey: GEGXYBHUAXCZKB-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 309.76, ALogP 4.11, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): Cc1cccc(N=C(S)N(c2ccccc2)C(C)C)c1C
InChIKey: SYYIWZAHAGPYHK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.46, ALogP 5.14, HBA 1, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): Cc1c(C#N)c2ncn(Cc3ccccn3)c(=O)c2n1-c1ccccc1
InChIKey: RQWPNUWABIAOOI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.37, ALogP 2.81, HBA 6, HBD 0, PSA 76.5, QED 0.57
Compound (SMILES): CCN(CC)CCCNC(=O)CCc1ccccc1
InChIKey: DMMHHEZTHWXDGU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.4, ALogP 2.47, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): COc1cccc(CNc2ccc(F)c(Cl)c2)c1
InChIKey: RYYKOUUNQQSRTL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.72, ALogP 4.1, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O
InChIKey: JHMXKGMRRKUZPH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 = 13260 nM (pChEMBL 4.880000114440918)
Descriptors: MW 324.34, ALogP 3.45, HBA 5, HBD 3, PSA 87.6, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2F)nc1
InChIKey: AQRPAURBYNAOOI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 230.24, ALogP 2.78, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC(=O)Oc1ccc(-c2cccc(C(=O)N3CCCCC3)c2)cc1
InChIKey: HCDFHMIIJVECAW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.39, ALogP 3.91, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIKey: OJPPYOXRGRAXSQ-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.72, ALogP 3.43, HBA 5, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1
InChIKey: UGECDSZPCUQJQF-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 521.64, ALogP 3.87, HBA 5, HBD 1, PSA 107.88, QED 0.53
Compound (SMILES): O=C(CN(Cc1ccc(F)cc1)C(=O)C1CSC(=O)C1)NC1CCCCC1
InChIKey: RLGCEFKJQHHLIM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.5, ALogP 2.88, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCc1ccccc1
InChIKey: VKVJDSYNUHAEMC-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 398.46, ALogP 3.49, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): c1ccc2nc(N3CCCC3)c(N3CCCC3)nc2c1
InChIKey: GTECYVGQRHRLBL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.36, ALogP 2.83, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1
InChIKey: ITBJZJBYADUQJQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.87, ALogP 2.76, HBA 4, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): N#CCCN1CCN(Cc2cc(-c3ccccc3)ccc2O)CC1
InChIKey: UFHCIZMKGASAMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.42, ALogP 3.09, HBA 4, HBD 1, PSA 50.5, QED 0.92
Compound (SMILES): O=C(CSc1cccc2cccnc12)N1CCCC1
InChIKey: RQGNWRSISVFFMW-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 272.37, ALogP 2.95, HBA 3, HBD 0, PSA 33.2, QED 0.81