lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: SSOIFOUGTABUDC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.47, ALogP 2.23, HBA 8, HBD 1, PSA 123.86, QED 0.76
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3n3cnnc23)c(Cl)c1
InChIKey: PZEDTUSCOBZDNT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.76, ALogP 3.98, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1
InChIKey: HKRBAHHRDUTPHN-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 439.39, ALogP 3.78, HBA 4, HBD 2, PSA 91.22, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIKey: RWNMLHYONUXEBN-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 315.33, ALogP 2.15, HBA 5, HBD 0, PSA 79.83, QED 0.64
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)CSc3ccc(C(=O)NCCN4CCOCC4)cc32)c1
InChIKey: CAIIPQCESVEUGI-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 439.58, ALogP 3, HBA 5, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC
InChIKey: REAZNNATVRIACD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 319.38, ALogP 3.18, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCCS(=O)(=O)Nc1c(C(=O)OC)[nH]c2ccccc12
InChIKey: MPBNUOXKSCDDFT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.35, ALogP 2.11, HBA 4, HBD 2, PSA 88.26, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCCCC3)CC2)c1C
InChIKey: MQBWKOQCAAJIEX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.45, ALogP 3.53, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Nc1cc(C(=O)O)ccc1Sc1ccccc1C(=O)O
InChIKey: UCQYGXXWVPIOKB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.31, ALogP 2.82, HBA 4, HBD 3, PSA 100.62, QED 0.75
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)cc2)C2=C(O)CCCC2=N1
InChIKey: KFVKDHOIGJUIBU-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 381.47, ALogP 4.53, HBA 5, HBD 1, PSA 68.12, QED 0.78
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: MPVKAQMKQNTVEO-GMIWXELFSA-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 941.06, ALogP -1.3, HBA 22, HBD 6, PSA 333.78, QED 0.04
Compound (SMILES): CCOc1ccc(-n2c(=S)sc3c(O)nc(SCC(=O)C(C)(C)C)nc32)cc1
InChIKey: QTSWRTUBNSQYTA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  54180 nM (pChEMBL 4.265999794006348)
Descriptors: MW 435.6, ALogP 5.02, HBA 9, HBD 1, PSA 77.24, QED 0.33
Compound (SMILES): C=Cn1cc[n+](CC(=O)C(C)(C)C)c1.[Br-]
InChIKey: IDQDARGFEUYEFY-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 193.27, ALogP 1.49, HBA 2, HBD 0, PSA 25.88, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIKey: NUHNBOBCXDYEON-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.82, ALogP 2.39, HBA 5, HBD 3, PSA 113.18, QED 0.69
Compound (SMILES): O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1ccc(Cl)cc1
InChIKey: YQLCPTOJKZFABB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.89, ALogP 2.09, HBA 5, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2)Sc2ccc(F)cc21
InChIKey: BZXLOYRFGDBUGS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.36, ALogP 3.09, HBA 4, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1
InChIKey: JEDHTPUBUPWRFT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.33, ALogP 1.88, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(NNC1=Nc2cccc3cccc1c23)c1ccccc1Cl
InChIKey: XERGEBDAOPGIOE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.77, ALogP 3.82, HBA 3, HBD 2, PSA 53.49, QED 0.67
Compound (SMILES): CC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: JPVDFCAZTQGIHS-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 328.33, ALogP 0.97, HBA 8, HBD 0, PSA 88.12, QED 0.67
Compound (SMILES): CC12CCC(C(=O)N3CCCCCC3)(OC1=O)C2(C)C
InChIKey: ZPMLJOGMSKRRBB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.38, ALogP 2.51, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)c1
InChIKey: BEYCKBCECKLTIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.39, ALogP 3.86, HBA 6, HBD 2, PSA 106.39, QED 0.48
Compound (SMILES): O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: OVNFLIPONNNICV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.84, ALogP 1.91, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CC1CN(c2ccc(NC(=O)c3ccco3)cc2C(=O)O)CC(C)O1
InChIKey: LLCOYIOVVQQVSV-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 344.37, ALogP 2.84, HBA 5, HBD 2, PSA 92.01, QED 0.89
Compound (SMILES): O=C(CSc1ncccn1)NCc1ccccc1
InChIKey: PZPGWSMHSGZFBT-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 259.33, ALogP 1.89, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): NC(=NO)c1cn(Cc2ccccc2Cl)c2ccccc12
InChIKey: CGJAPMYANVMDFR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.76, ALogP 3.44, HBA 3, HBD 2, PSA 63.54, QED 0.34
Compound (SMILES): CC1=NN(C(C#N)c2c(C)nn(Cc3ccccc3)c2C)C(C)(C)C1
InChIKey: PYRSKIFXCSBUJK-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 335.45, ALogP 3.97, HBA 5, HBD 0, PSA 57.21, QED 0.85
Compound (SMILES): CN(CCc1ccccn1)Cc1ccc(Cl)cc1Cl
InChIKey: HQAVMESWNVLWPH-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 295.21, ALogP 4.06, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Cl.OCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: NDUVVYYDVMJRTK-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 405.12, ALogP 4.42, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2cccs2)o1
InChIKey: UEBDGXJOFWSRGU-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 346.37, ALogP 4.72, HBA 6, HBD 0, PSA 69.13, QED 0.34
Compound (SMILES): CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIKey: NGQYDCCNALKHSG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.45, ALogP 1.4, HBA 5, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1cc(Cl)cc(Cl)c1
InChIKey: FOMKQEYCSDJQPM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.74, ALogP 4.97, HBA 7, HBD 1, PSA 94.32, QED 0.38
Compound (SMILES): Cc1ccc(Cn2ncc3c(N4CCN(CC#N)CC4)ncnc32)cc1
InChIKey: UHUXIFJROIZDCO-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 347.43, ALogP 1.83, HBA 7, HBD 0, PSA 73.87, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: LUOXXVIQKNWWSA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.36, ALogP 4.18, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): Cc1nc(-c2ccccn2)nc(SCC(=O)c2ccccc2)c1Cl
InChIKey: JROKQPJBAXRTQQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.85, ALogP 4.48, HBA 5, HBD 0, PSA 55.74, QED 0.38
Compound (SMILES): O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)C12CC3CC(CC(C3)C1)C2
InChIKey: YALXYFAUXMMEAF-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 442.56, ALogP 1.81, HBA 8, HBD 2, PSA 91.85, QED 0.67
Compound (SMILES): CC(=O)c1ccc(/C(C#N)=C/c2ccccc2)s1
InChIKey: PWKXNPBXINMKID-UKTHLTGXSA-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 253.33, ALogP 4.01, HBA 3, HBD 0, PSA 40.86, QED 0.61
Compound (SMILES): COc1ccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1
InChIKey: MFTBEAZMSMQVRR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 416.54, ALogP 2.94, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1ccncc1
InChIKey: VHRKZDRZFLGQHF-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 307.33, ALogP 1.51, HBA 5, HBD 1, PSA 102.2, QED 0.64
Compound (SMILES): COCCCNCC#CCOc1ccc(OC)cc1.O=C(O)C(=O)O
InChIKey: GWNBEHUPOAGKOM-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 263.34, ALogP 1.7, HBA 4, HBD 1, PSA 39.72, QED 0.57
Compound (SMILES): O=C(O)CC1(CC(=O)NCc2cc(F)cc3c2OCOC3)CCCCC1
InChIKey: YGDQKALEWIDXED-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 365.4, ALogP 3.12, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N(Cc1cccs1)C1CCCC1
InChIKey: MPWORSRSZKKZFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.97, ALogP 6.07, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): CCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CCC
InChIKey: QUQVMRXOCJGBQI-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 344.46, ALogP 2.3, HBA 6, HBD 2, PSA 92.34, QED 0.82
Compound (SMILES): COCCCNCCCCOc1c(Cl)cc(C)cc1Br.O=C(O)C(=O)O
InChIKey: WITPFSZCOHWXSQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.71, ALogP 4.2, HBA 3, HBD 1, PSA 30.49, QED 0.63
Compound (SMILES): Cc1cc(Nc2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: MRMRXDQZJKQKIS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.3, ALogP 4.2, HBA 4, HBD 1, PSA 68.06, QED 0.58
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/N(C)C)NC2=S)cc1
InChIKey: DIJLTPMLDCNSBP-FLIBITNWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.35, ALogP 1.32, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)CSC2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: UMAAMIQRRWAYTI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.39, ALogP 3.33, HBA 5, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): C=CCn1c(C(C)C)nc2ccccc21.Cl
InChIKey: WQMWMXPYZZUMJD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 200.28, ALogP 3.35, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIKey: IPFFYZMMSMRLJB-QPJJXVBHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.46, ALogP 3.29, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: SBMVHBMHTTUWPH-NEKDWFFYSA-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 518.61, ALogP 3.64, HBA 7, HBD 1, PSA 92.45, QED 0.43
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)c2ccccc2)n1
InChIKey: IBTOKBFICVBTAK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.37, ALogP 3.55, HBA 4, HBD 0, PSA 53.75, QED 0.64
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSCc1cccc(C(F)(F)F)c1)CS2
InChIKey: RWPBRNPGEQOCMJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.47, ALogP 5, HBA 5, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): CN1CCCN(C(=O)c2cc(O)nc3ccccc23)c2nc3ccccc3nc21
InChIKey: DOYNBXKTVKMBBZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.43, ALogP 3.37, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccccc2OCC)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: XFEQYNKGPWUKRD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 473.55, ALogP 3.92, HBA 7, HBD 1, PSA 110.97, QED 0.47
Compound (SMILES): CCOC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIKey: DTYCZACJVNYNMG-AWEZNQCLSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.49, ALogP 3.53, HBA 8, HBD 1, PSA 103.55, QED 0.52
Compound (SMILES): O=C(NC(=S)NCc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SBCPQFXBUXBFBA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.34, ALogP 1.79, HBA 5, HBD 2, PSA 97.16, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)CN2CCSc3ccccc32)c1
InChIKey: UXSGCKIKVUKMJC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.41, ALogP 3.55, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(c1cnc2sccn2c1=O)N(Cc1ccccc1)c1ccccn1
InChIKey: IWDZMSPGRILLSR-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 362.41, ALogP 3, HBA 6, HBD 0, PSA 67.57, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: JHXWYXFFBRBOTN-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 349.39, ALogP 3.31, HBA 6, HBD 1, PSA 102.2, QED 0.57
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: GHFKEBMNNXDQPY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.83, ALogP 2.64, HBA 4, HBD 1, PSA 65.79, QED 0.91
Compound (SMILES): COc1ccccc1-c1nnc2sc(COc3ccc(F)cc3)nn12
InChIKey: OBXVZGRAUFLIHV-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.38, ALogP 3.58, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): CC(=O)c1ccc(N(C(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)cc1
InChIKey: IOLOVWTZKCQJKZ-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 597.73, ALogP 5, HBA 6, HBD 2, PSA 118.64, QED 0.24
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIKey: DXZLYFDUTUMKHH-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 311.4, ALogP 1.79, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)C2CCCCC2)c1
InChIKey: MRUKBSOTPVZWPH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.31, ALogP 3.21, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCc1cc(C(=O)Cc2ccc(F)cc2)c(O)cc1O
InChIKey: IJQDYIQGYMYBID-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 288.32, ALogP 3.61, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): CCOC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1Cc1ccco1
InChIKey: GVNVUFAIRXUQBQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.53, ALogP 3.27, HBA 10, HBD 0, PSA 95.93, QED 0.29
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)CCc3ccncc3)C2)cc1C
InChIKey: BBIBEOMLIRDUCC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.73, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc1
InChIKey: QRKQTYBQIHGZKD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.47, ALogP 2.11, HBA 7, HBD 1, PSA 97.56, QED 0.72
Compound (SMILES): CCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC
InChIKey: YFJUHRWZDAXCKI-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 488.42, ALogP 5.68, HBA 5, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(O)c(O)c2)cc1
InChIKey: OBDULIDEUMLMLL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.6, ALogP 6.7, HBA 8, HBD 3, PSA 98.27, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)c1nc2nonc2nc1N1CCCC(CN2CCCC2=O)C1
InChIKey: ADJCFWJHVMCSRP-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 421.51, ALogP 2.49, HBA 8, HBD 0, PSA 91.49, QED 0.6
Compound (SMILES): Cc1cccc(NCc2cc(Cl)cc(Cl)c2O)n1
InChIKey: VRNISOXPCNGGKQ-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 283.16, ALogP 4.01, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): CC1CN(C(=O)N2c3ccccc3Sc3ccccc32)CC(C)O1
InChIKey: OYAYKHLEMQYGQU-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 340.45, ALogP 4.52, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CCC(CC)C(=O)Nc1ccccc1NC(C)=O
InChIKey: LQLRBKPMLSMSGC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.33, ALogP 3.02, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): c1coc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1
InChIKey: RHWPSYCVYIBJBI-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 298.33, ALogP 3.5, HBA 6, HBD 1, PSA 80.74, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)cc1
InChIKey: FGXDBDYCITWZFJ-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 402.45, ALogP 4.46, HBA 6, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): Clc1ccc(CN=C(Nc2ccccc2)NC2CCCCC2)cc1
InChIKey: JCTOPHRZYRAFTP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 341.89, ALogP 5.23, HBA 1, HBD 2, PSA 36.42, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCCNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)CC2)cc1
InChIKey: LJHUVJCBWSWTMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.62, ALogP 2.33, HBA 8, HBD 1, PSA 96.77, QED 0.48
Compound (SMILES): O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: SHKGKNGRJZIUPZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.44, ALogP 1.74, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)c2cc3c(s2)-c2ccccc2OC3)C1
InChIKey: QXMIBDJBYORMSG-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.55, ALogP 4.41, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCNc1nc(NCC)nc(OCCNS(=O)(=O)c2ccccc2)n1
InChIKey: MXUQHEVUSPCUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.45, ALogP 1.09, HBA 8, HBD 3, PSA 118.13, QED 0.53
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NC1CCCC1
InChIKey: HJLVADIYJRSVIR-JQIJEIRASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.48, ALogP 4.53, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N(c2ccccc2)C2CC(C)N(C(=O)c3ccco3)c3ccccc32)cc1
InChIKey: XTAUCMMEZFQXMG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.54, ALogP 6.42, HBA 3, HBD 0, PSA 53.76, QED 0.36
Compound (SMILES): Cl.Nc1cnn(Cc2ccc(F)cc2)c1
InChIKey: MKGUQJOVIHUSIF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 191.21, ALogP 1.65, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CCC(Sc1ccccc1C(=O)O)C(=O)O
InChIKey: BUEUYGKCEJEYAL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 240.28, ALogP 2.34, HBA 3, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccccc3)cc12
InChIKey: VAEMKDFGUIRYDE-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 387.41, ALogP 3.27, HBA 6, HBD 0, PSA 93.89, QED 0.64
Compound (SMILES): CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccc(Cl)cc3)c3ccccc3[n+]2[O-])c1
InChIKey: RXCBAJHUARUXLY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 466.92, ALogP 4.38, HBA 6, HBD 0, PSA 76.63, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)CCC2COc3ccccc3O2)no1
InChIKey: GSZSCGSWMFGBPQ-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 288.3, ALogP 2.54, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): Nc1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1
InChIKey: TWOZXWGNMBEDKH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 204.19, ALogP 1.57, HBA 4, HBD 2, PSA 97.84, QED 0.57
Compound (SMILES): CCn1c(=N)n(CC(=O)c2cccc(OC)c2)c2ccccc21
InChIKey: FPPMKJRFOVMLPS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.37, ALogP 2.83, HBA 5, HBD 1, PSA 60.01, QED 0.74
Compound (SMILES): CCOC(=O)NC(=O)CSc1nc(-c2ccc(C)c(C)c2)cn1-c1ccccc1
InChIKey: CCCUZMSQNUWEGV-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 409.51, ALogP 4.52, HBA 6, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCCN2CCCC2)cc1
InChIKey: OODMTNCFZQPBGB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.4, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc2ccc(O)cc2c1
InChIKey: QLYROIVNQAXKHL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.31, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: GNKCLJPDVPKGFT-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 416.5, ALogP 1.27, HBA 6, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2ccc(Cl)cc2)cs1
InChIKey: KTAHAIAPBLGIOT-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 295.75, ALogP 2.18, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): COc1ccc(NC(S)=NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: VRNMCPJOZPEVJD-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 339.46, ALogP 4.39, HBA 3, HBD 2, PSA 38.55, QED 0.42
Compound (SMILES): COc1ccc(CCNc2ncccc2C#N)cc1OC
InChIKey: SQJOFDOREZPAQN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.33, ALogP 2.63, HBA 5, HBD 1, PSA 67.17, QED 0.88
Compound (SMILES): Sc1nnc(Cc2sc(-c3ccccc3)nc2-c2ccccc2)o1
InChIKey: HAYFWPDMMKMCKK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.46, ALogP 4.74, HBA 6, HBD 1, PSA 51.81, QED 0.54