lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: GJSOCNYKVHSXCX-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 311.77, ALogP 3.72, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: IUDCPBGRHYGRTN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.49, ALogP 3.22, HBA 3, HBD 3, PSA 87.3, QED 0.78
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)NC1=S
InChIKey: HOXWJNMFGHFEJP-GDNBJRDFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.4, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(Cn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O)Nc1cccc(Cl)c1
InChIKey: FPLZYPKSLCLFPQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.85, ALogP 3.71, HBA 6, HBD 1, PSA 90.02, QED 0.56
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1
InChIKey: SYXJJFGYUDWBDT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.24, ALogP 2.52, HBA 4, HBD 1, PSA 76.38, QED 0.85
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: UYEWDPJAFUDTGQ-UDWIEESQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.86, ALogP 4.71, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCCCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HJSDEXYLVAFJRN-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 338.39, ALogP 1.81, HBA 5, HBD 3, PSA 113.37, QED 0.32
Compound (SMILES): CCC1=Nc2cc(C(=O)NCCN3CCOCC3)ccc2Sc2ccc(C)cc21
InChIKey: QORNMMMLWALPIM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 409.56, ALogP 4.05, HBA 5, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1O
InChIKey: SIGMGVJSEXFFQU-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 371.44, ALogP 5.27, HBA 4, HBD 1, PSA 51.58, QED 0.5
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc2c(c1)CCC2
InChIKey: FUASSPXETPIEFT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.36, ALogP 2.43, HBA 6, HBD 1, PSA 107.13, QED 0.57
Compound (SMILES): O=C(O)CC1SC(Nc2cccc(O)c2)=NC1=O
InChIKey: OKKFFWWAXGDCPA-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 266.28, ALogP 1.28, HBA 5, HBD 3, PSA 98.99, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1
InChIKey: WAZQYCDVKFKYEY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.49, ALogP 1.85, HBA 7, HBD 2, PSA 101.38, QED 0.61
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Br)ccc3nc12)N1CCC2(CC1)OCCO2
InChIKey: OOJANGFXTFGKRR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 444.29, ALogP 2.59, HBA 6, HBD 0, PSA 73.14, QED 0.54
Compound (SMILES): O=C(Nc1nccs1)c1cc2sccc2n1Cc1ccc(Cl)cc1
InChIKey: XUYSNWCEPMBDAK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.89, ALogP 5.11, HBA 5, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): Cc1ccc2nc(Cl)nc(-c3ccccc3)c2c1
InChIKey: ZHQKTJCMHUYFNT-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 254.72, ALogP 4.26, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5ccc(OC)cc5)CC4)CC3)sc2n1
InChIKey: PQTPEZKGPIXWSP-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  4440 nM (pChEMBL 5.353000164031982)
Descriptors: MW 496.64, ALogP 2.68, HBA 9, HBD 0, PSA 83.28, QED 0.52
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)sc2n1
InChIKey: NDNNGUAGYSRLGM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92448 nM (pChEMBL 4.033999919891357)
Descriptors: MW 531.66, ALogP 4.13, HBA 8, HBD 0, PSA 68.7, QED 0.39
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: AZEJGBIKYDXZPQ-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 339.37, ALogP 1.7, HBA 6, HBD 1, PSA 94.84, QED 0.74
Compound (SMILES): CCOC(=O)CSc1nnc(-c2cccc(Cl)c2)n1CC
InChIKey: ROLYNWKTIJAIQA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.82, ALogP 3.27, HBA 6, HBD 0, PSA 57.01, QED 0.6
Compound (SMILES): COc1cc(C(=O)NCc2ccc(C(=O)NCC(OC)OC)cc2)cc(OC)c1OC
InChIKey: XXJINCGCQZKFPO-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 432.47, ALogP 1.99, HBA 7, HBD 2, PSA 104.35, QED 0.52
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccc(O)cc1
InChIKey: OAQJYNDTHPOIEH-JYRVWZFOSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 314.39, ALogP 3.19, HBA 5, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: VIGYLLMZQHLHLQ-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 291.35, ALogP 0.99, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1
InChIKey: HQBQRDHEHQHSSN-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 370.44, ALogP 1.8, HBA 7, HBD 3, PSA 114.93, QED 0.61
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: PRCCRWMUFSMOIS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.42, ALogP 3.46, HBA 7, HBD 1, PSA 97.98, QED 0.5
Compound (SMILES): CCCCOc1ccc(CNC(=O)NS(=O)(=O)c2ccc(OCC(C)C)cc2)cc1
InChIKey: ATRQTZDFJPKIMS-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 14825 nM (pChEMBL 4.829999923706055)
Descriptors: MW 434.56, ALogP 4.09, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): CCn1cc(CNC(=O)CCc2ccc(OC)cc2)cn1
InChIKey: QUPPGRIVUYIKDE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 2.16, HBA 4, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): COc1nc(N)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: IERIJSVFXWYDFL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.36, ALogP 1.84, HBA 6, HBD 2, PSA 85.95, QED 0.88
Compound (SMILES): CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: JGZKLWIYZPHFNQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.61, ALogP 3.23, HBA 7, HBD 0, PSA 96.19, QED 0.47
Compound (SMILES): CC(C)c1ccc(-c2nnc(SCC(=O)NC3CC3)n2C)cc1
InChIKey: BJLLIDCFMIXMCF-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 330.46, ALogP 2.98, HBA 5, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1
InChIKey: CJTMOSYUBXKCGE-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 375.45, ALogP 4.56, HBA 6, HBD 0, PSA 60.92, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIKey: WNCALWIAHXATTF-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 455.56, ALogP 4.52, HBA 6, HBD 1, PSA 64.32, QED 0.45
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: FZFFIWHRMIKOQW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.59, ALogP 4.03, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CCCCn1c(=O)c(C(=O)c2ccccc2)nc2ccccc21
InChIKey: CMXVODXHPCNOJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.37, ALogP 3.43, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): COC(CNC(=O)c1coc2nc3ccccc3nc12)OC
InChIKey: HYRWWDXLOIJVME-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 301.3, ALogP 1.72, HBA 6, HBD 1, PSA 86.48, QED 0.72
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(O)nc2c1
InChIKey: FHCZUYXASXFRJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.27, ALogP 2.82, HBA 5, HBD 4, PSA 133.18, QED 0.44
Compound (SMILES): Cc1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs1
InChIKey: WYUIDNMKJPOLKB-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 324.43, ALogP 2.14, HBA 5, HBD 0, PSA 59.5, QED 0.87
Compound (SMILES): COC(CNS(=O)(=O)c1cccc2nonc12)OC
InChIKey: ZFLFVZQDTJYDKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.3, ALogP 0.12, HBA 7, HBD 1, PSA 103.55, QED 0.75
Compound (SMILES): COc1cc(C(=O)N2CCc3ccccc32)ccc1OCc1c(C)noc1C
InChIKey: CCKCMNGQHYAYIH-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 378.43, ALogP 4.08, HBA 5, HBD 0, PSA 64.8, QED 0.67
Compound (SMILES): CCCCOc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: DYFRRPPCZRRKQD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 297.4, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): C=CCn1c(Sc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])nnc1C1CCCCC1
InChIKey: RCBFFUDLWKSACE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499.62, ALogP 5.37, HBA 8, HBD 1, PSA 120.02, QED 0.24
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: SQXNYFPCQKGERW-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.45, ALogP 0.26, HBA 7, HBD 1, PSA 100.43, QED 0.65
Compound (SMILES): COC(=O)c1nn(-c2cccc(C)c2)c2nnc(Cc3ccccc3)c(=O)n12
InChIKey: LASJTSYXHMDDNZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.39, ALogP 1.96, HBA 8, HBD 0, PSA 91.38, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCCO)cc1
InChIKey: FGWSZIXSLXQKSR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.5, ALogP 2.5, HBA 6, HBD 2, PSA 84.22, QED 0.45
Compound (SMILES): Cc1ccc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cn2c1
InChIKey: MQSQEXCUZALYQZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.46, ALogP 3.48, HBA 4, HBD 0, PSA 54.68, QED 0.72
Compound (SMILES): C1CN(CC23CC4CC(CC(C4)C2)C3)CCO1.Cl
InChIKey: YIPJLBFKCJJUKC-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 235.37, ALogP 2.54, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COc1cc(CCC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC
InChIKey: DIQSIOBGMYDDKC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 399.4, ALogP 1.95, HBA 9, HBD 0, PSA 101.77, QED 0.53
Compound (SMILES): O=C(NCc1ccccn1)Nc1ccc(Br)cc1Cl
InChIKey: KVBULTMAQNSULJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.61, ALogP 3.82, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1cnn(CCCC(=O)O)c1
InChIKey: UCXBZIKDOXSHGE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.82, ALogP 3.12, HBA 5, HBD 2, PSA 93.45, QED 0.75
Compound (SMILES): O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1
InChIKey: XVDMUGUIAWGPNU-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 425.47, ALogP 3.11, HBA 5, HBD 1, PSA 109.62, QED 0.44
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): Cc1nc(Nc2cccc(C(F)(F)F)c2)nc2c1C(=O)CC(C)C2
InChIKey: APSMRPWKIJJWLP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.33, ALogP 4.31, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(C(C)C)n1
InChIKey: XJZJPLRIWMWGIJ-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 455.56, ALogP 1.69, HBA 8, HBD 2, PSA 126.51, QED 0.58
Compound (SMILES): O=C(NCc1ccncc1)c1cc2ccccc2nc1Cl
InChIKey: SUFMGXRFGOESBK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.75, ALogP 3.21, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)s1
InChIKey: CQTOEYMGRJEPEZ-SEYXRHQNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.54, ALogP 4.02, HBA 7, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): CCn1c(SCc2nc3ccccc3nc2C)nnc1-c1cccs1
InChIKey: MKINCMDBUUHHAI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.5, ALogP 4.57, HBA 7, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)c(C)c1
InChIKey: OHFMLRVCECJTIJ-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 379.49, ALogP 2.96, HBA 6, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): CN(C(=O)c1cccc(C#CC(C)(C)O)c1)C1CCCN(Cc2ccccc2F)C1
InChIKey: KDXAVSNSNMLCRO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.52, ALogP 3.68, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: AKJFVHICZBZFAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 4.93, HBA 4, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: UXVDVXVXQNZDAZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 589.07, ALogP 3.93, HBA 8, HBD 1, PSA 110.6, QED 0.26
Compound (SMILES): CC1=C(C(=O)OCCOc2ccccc2)C(c2ccsc2)NC(=O)N1C
InChIKey: UPBVAOGORDOJLD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.45, ALogP 3.34, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): COc1ccc(Nc2ccc(OC)cc2)cc1
InChIKey: VCOONNWIINSFBA-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 229.28, ALogP 3.45, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): CCc1ccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)CC)c2cccnc2)cc1
InChIKey: ZUMWBADPCUAMPK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.57, ALogP 4.19, HBA 6, HBD 1, PSA 88.08, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.S=C(NCCc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: XCYURNQGIGZXEN-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 339.51, ALogP 2.92, HBA 2, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): CCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccn1
InChIKey: DSUZENUVPWLIPU-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 393.52, ALogP 3.82, HBA 6, HBD 0, PSA 63.91, QED 0.6
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccccc2)n1C
InChIKey: SUUBEGNKDYAZJH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.31, ALogP 2.66, HBA 2, HBD 2, PSA 46.06, QED 0.85
Compound (SMILES): COC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2ccccc2c(=O)n1CC(C)C
InChIKey: AKVJXFBFKQGEDN-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 446.53, ALogP 1.03, HBA 8, HBD 1, PSA 110.6, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2ccc(N3CCOCC3)cc2)c(OC)c1
InChIKey: UZYJSOYGOYCCSO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): Cc1ccc(Cn2c(C)c3cnn(CC(=O)N4CCC5(CC4)OCCO5)c(=O)c3c2C)cc1
InChIKey: POUWGDBJIPVRDK-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 450.54, ALogP 2.54, HBA 7, HBD 0, PSA 78.59, QED 0.61
Compound (SMILES): COc1ccc(-c2csc3ncnc(NCCO)c23)cc1
InChIKey: MDPNCEBMMPIZQF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.37, ALogP 2.77, HBA 6, HBD 2, PSA 67.27, QED 0.76
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIKey: DGLVBCRWOMQXBS-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 341.86, ALogP 3.23, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): C=C(C)COc1ccc2c(CC)cc(=O)oc2c1
InChIKey: RUQNHFVMIDCDFP-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 = 945.7 nM (pChEMBL 6.019999980926514)
Descriptors: MW 244.29, ALogP 3.31, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: NOJBWCCFHVYQSB-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 403.5, ALogP 1.95, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): COc1ccc(-c2csc(-c3cccs3)n2)c(OC)c1
InChIKey: BEJHBHZERATOLM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.41, ALogP 4.56, HBA 5, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(=O)OC2CCCCC2)cc1)c1ccncc1
InChIKey: PVOOSFGUHCOASL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 3.82, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIKey: WDCXUDUWGZVAQD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.31, ALogP 2.59, HBA 6, HBD 1, PSA 104.69, QED 0.38
Compound (SMILES): O=C(COc1ncnc2ccccc12)N1CCN(C(=O)c2ccco2)CC1
InChIKey: WUTAVERCAXDLMR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.38, ALogP 1.59, HBA 6, HBD 0, PSA 88.77, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1ccc(CN3CCC(C)CC3)cc1)O2
InChIKey: SAHXLFGVZXNYGA-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 407.51, ALogP 3.96, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): O=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: KVTSJJFCJFGUGK-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 534.16, ALogP 5.27, HBA 5, HBD 1, PSA 98.54, QED 0.2
Compound (SMILES): CN1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIKey: BFTBHIVUVWYCHD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.24, ALogP 2.37, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC(OC(=O)CNC(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: TUZWQJMFVZGGIB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.46, ALogP 3.25, HBA 6, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): CC(C)Nc1nc(NC(C)C)nc(N(C)C#N)n1
InChIKey: XMLHQGBTKIZHSK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.32, ALogP 1.43, HBA 7, HBD 2, PSA 89.76, QED 0.6
Compound (SMILES): Cn1nnnc1SCc1ccccc1[N+](=O)[O-]
InChIKey: YMIIOZSXFDNDMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.27, ALogP 1.41, HBA 7, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): CC(C)C(=O)NNC(=O)CN1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: MTWSNAUNYRGYIB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.51, ALogP 1.74, HBA 6, HBD 2, PSA 77.57, QED 0.76
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(=O)O)cc4)n3C)cs2)n1
InChIKey: OMYOZMKBCFYJMP-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 480.5, ALogP 4.44, HBA 9, HBD 1, PSA 98.72, QED 0.41
Compound (SMILES): CN(CCNC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccccc1
InChIKey: JAARUHFBIKLOMY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.61, ALogP 3.02, HBA 7, HBD 1, PSA 79.18, QED 0.58
Compound (SMILES): CCCC(NC(=O)c1ccco1)c1nc2ccccc2[nH]1
InChIKey: XLPBLTWDISSMQA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 3.43, HBA 3, HBD 2, PSA 70.92, QED 0.75
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1cnc(C)cn1
InChIKey: XVDKJHZRUCTCPE-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 300.31, ALogP 2.35, HBA 6, HBD 0, PSA 78.38, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1
InChIKey: NIADLWNDYLCGNO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.53, ALogP 2.74, HBA 4, HBD 2, PSA 74.33, QED 0.76