lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cc3coc4cc(C)ccc34)C2=O)cc1OC
InChIKey: GPTVHRUZLXHWLO-UUYOSTAYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.54, ALogP 4.15, HBA 7, HBD 1, PSA 98.08, QED 0.48
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(c2ncccn2)CC1
InChIKey: JMUQBAUCSASRPX-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 288.4, ALogP 2.14, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccccn1
InChIKey: YOCKTWWDELEBHF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.62, ALogP 2.95, HBA 5, HBD 2, PSA 84.3, QED 0.48
Compound (SMILES): CCOc1ncccc1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIKey: OTCHJOBVLGVOGD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.44, ALogP 3.06, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): CCc1nn2cc(C(=O)c3ccccc3O)cnc2c1-c1ccc(F)cc1
InChIKey: PWLMWPIRIOQEIF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.38, ALogP 4.03, HBA 5, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccnc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: ZVZGCHWOUJKNOM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 361.71, ALogP 3.58, HBA 6, HBD 2, PSA 92.98, QED 0.46
Compound (SMILES): CCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(C(C)(C)C)C1
InChIKey: UPCSGZCKIINCPL-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 332.4, ALogP 2.12, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): CCc1c(O)nc(SC2CC(=O)N(c3ccccc3)C2=O)nc1O
InChIKey: XJBIDGQHNLEUKX-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 345.38, ALogP 1.87, HBA 7, HBD 2, PSA 103.62, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCc2ccccc21
InChIKey: UOKVAOFWWXDKRC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.46, ALogP 3.29, HBA 5, HBD 0, PSA 80.48, QED 0.64
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1F)n2Cc1ccccc1
InChIKey: UMVBNOGSNZCWCH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.43, ALogP 3.54, HBA 5, HBD 1, PSA 72.68, QED 0.55
Compound (SMILES): N#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NC1CC1
InChIKey: RPFPIMXKLVGQNS-YRNVUSSQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.76, ALogP 2.92, HBA 3, HBD 2, PSA 81.57, QED 0.67
Compound (SMILES): CCS(=O)(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: VURAYTUBJCMHNH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.35, ALogP 1.19, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)C2CCCN(C(=O)CCC(F)(F)F)C2)cc1OC
InChIKey: YMNRNSCDGQBGTR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.46, ALogP 3.51, HBA 4, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccccc1
InChIKey: MKUNBZPZHNINQV-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 347.3, ALogP 5.61, HBA 3, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCOc1cc2c(cc1OCC)C(C(=O)O)C(c1ccc(OC)c(O)c1)N(C)C2=O
InChIKey: ALMUSAFRGODVHG-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 415.44, ALogP 3.19, HBA 6, HBD 2, PSA 105.53, QED 0.72
Compound (SMILES): O=C(O)c1cc(-n2nnnc2SCc2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIKey: BHLZDAYZLPOUHL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 391.8, ALogP 3.21, HBA 8, HBD 1, PSA 124.04, QED 0.39
Compound (SMILES): COc1ccc(-c2noc(-c3cc(C)cc(C)c3)n2)cc1OC
InChIKey: HFLYWBXCARIYJY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 310.35, ALogP 4.04, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1nc2ccccc2s1
InChIKey: YHBAMFJXGBZNAR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.27, ALogP 4.08, HBA 5, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIKey: DUOAHXDWDOWUJX-QGOAFFKASA-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 381.41, ALogP 2.6, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1ccc(F)cc1Cl
InChIKey: LKADNVTZVOHPCN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.3, ALogP 4.87, HBA 5, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(C(=O)c3csnn3)C2)cc1C
InChIKey: UUROZMUJSZAXSF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.45, ALogP 2.9, HBA 6, HBD 0, PSA 72.39, QED 0.79
Compound (SMILES): c1ccc(CNc2ncnc3c2oc2ccccc23)nc1
InChIKey: ARQCGXLVWFVTMX-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 276.3, ALogP 3.38, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)no1
InChIKey: VIGSCXNHJPSUFG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.77, ALogP 2.04, HBA 5, HBD 2, PSA 104.54, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2ccc(F)c(F)c2)C1
InChIKey: APAXEAKJMNJJLO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.39, ALogP 3.05, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(F)c(Cl)c1
InChIKey: JCUGKSIPSUKZHB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 469.92, ALogP 2.36, HBA 5, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: KYYMMCVRRXCAAZ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 369.45, ALogP 3.49, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CC1
InChIKey: WYCKBBPKPNMQFF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.45, ALogP 1.88, HBA 4, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): CC(NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1
InChIKey: ZQNCWRZFONRYBD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.52, ALogP 4.64, HBA 6, HBD 1, PSA 73.22, QED 0.43
Compound (SMILES): CCn1c2ccc(C)cc2c2nnc(NN)nc21
InChIKey: UHLRVAPPLDUSOD-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8840 nM (pChEMBL 5.053999900817871)
Descriptors: MW 242.29, ALogP 1.59, HBA 6, HBD 2, PSA 81.65, QED 0.53
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)C(CCc3ccccn3)(Cc3cccc(Cl)c3Cl)C2=O)cc1
InChIKey: XUHOHQAVMURDHW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 482.37, ALogP 5.14, HBA 4, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): CCn1c(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)nnc1C(C)C
InChIKey: HPSWBZCLGMHDAX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.5, ALogP 2.7, HBA 9, HBD 1, PSA 99, QED 0.58
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: FXGCWSMGRFUCPP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.46, ALogP 1.52, HBA 7, HBD 0, PSA 119.29, QED 0.48
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)NC(=O)NCc1ccco1
InChIKey: XCQBXJQLQHCUFY-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 381.87, ALogP 3.66, HBA 6, HBD 2, PSA 84.23, QED 0.66
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc(C(=O)O)c2)cc1
InChIKey: KCIUBMVGPPMABJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 558.64, ALogP 5.86, HBA 5, HBD 5, PSA 153.7, QED 0.24
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCC(=O)O
InChIKey: ABSWQWNBMXYAMR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 234.23, ALogP -0.35, HBA 5, HBD 2, PSA 109.5, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CC3)o2)cc1
InChIKey: QOIKCLOVXIZBGP-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 335.38, ALogP 2.15, HBA 5, HBD 1, PSA 85.61, QED 0.87
Compound (SMILES): Fc1cccc(NCCc2c[nH]c3ccccc23)n1
InChIKey: IPXPAKBCBIFKEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.3, ALogP 3.36, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): Cc1ccc(N=Nc2c(C)n[nH]c2O)c(C)c1
InChIKey: GEZIHOMMAKRDTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.27, ALogP 3.46, HBA 4, HBD 2, PSA 73.63, QED 0.78
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O
InChIKey: AVAGUFZNBBDLIZ-JYJNAYRXSA-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 647.43, ALogP -0.44, HBA 9, HBD 7, PSA 248.88, QED 0.08
Compound (SMILES): O=C(NC1=NCCS1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: MWSYAUVFGWRLRE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6057 nM (pChEMBL 5.21999979019165)
Descriptors: MW 348.43, ALogP 3.37, HBA 5, HBD 1, PSA 59.28, QED 0.79
Compound (SMILES): CC(C)c1cc2cc3ccc(=O)oc3cc2o1
InChIKey: KVHBNBMOEQQULB-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 228.25, ALogP 3.66, HBA 3, HBD 0, PSA 43.35, QED 0.6
Compound (SMILES): CCc1ccccc1NC(=O)CCCN1C(=O)c2cccnc2C1=O
InChIKey: RZJYANCFBXJIKN-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 337.38, ALogP 2.66, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): CCCCCCC(=O)Nc1c(O)nc2ccccc2c1O
InChIKey: TWSNQWIBRZVNRU-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 288.35, ALogP 3.55, HBA 4, HBD 3, PSA 82.45, QED 0.71
Compound (SMILES): O=Cc1ccc(Oc2nc(Cl)ncc2F)cc1
InChIKey: PMAZFSFWXFXAGA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 252.63, ALogP 2.87, HBA 4, HBD 0, PSA 52.08, QED 0.62
Compound (SMILES): CC(C)=CCN1CCN(Cc2cccn2-c2ccccn2)CC1CCO
InChIKey: ZIBYUMDGSDVFNB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 354.5, ALogP 2.71, HBA 5, HBD 1, PSA 44.53, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VXAPOVWCJBCZPV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.42, ALogP 2.79, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: OTSZEKOBBVHOBA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.45, ALogP 2.72, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2)c1C
InChIKey: YYIGJRQFULDLNN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.29, ALogP 1.97, HBA 4, HBD 1, PSA 76.23, QED 0.65
Compound (SMILES): O=C(CSc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1)NC1CC1
InChIKey: GZOJMFCWXHQCCS-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 406.49, ALogP 2.94, HBA 6, HBD 1, PSA 106.38, QED 0.41
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)NCCCN1CCN(C2CCCCC2)CC1
InChIKey: PVKZNJHCJGZFLF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.57, ALogP 2.22, HBA 5, HBD 1, PSA 53.4, QED 0.73
Compound (SMILES): CCN(CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C
InChIKey: XNQWCXXMOOGJGP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.45, ALogP 4.03, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)(C)c1n[nH]c(=S)n(N)c1=O
InChIKey: OFKAVNQBCRJBJE-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 200.27, ALogP 0.31, HBA 5, HBD 2, PSA 76.7, QED 0.47
Compound (SMILES): Cc1ccc(SCC(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIKey: FRPYPHUAKAAJEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.47, ALogP 3.87, HBA 5, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CCCC(=O)NCCc1cc2ccc(OC)cc2nc1O
InChIKey: GMWMIFZVVDJBOF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.35, ALogP 2.41, HBA 4, HBD 2, PSA 71.45, QED 0.86
Compound (SMILES): COCC1CCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)C1
InChIKey: RRQFAKSEHHXTGP-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 378.47, ALogP 4.11, HBA 4, HBD 0, PSA 55.57, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2cnccn2)cc1Cl
InChIKey: KGHDEJXXNOKADL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.72, ALogP 1.93, HBA 6, HBD 1, PSA 90.41, QED 0.85
Compound (SMILES): COC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n1C
InChIKey: ZRMMNQBNRSDWEQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.47, ALogP 3.31, HBA 7, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1
InChIKey: YVTWJDYSFXLGRG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.98, ALogP 2.45, HBA 5, HBD 1, PSA 84.3, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCC3)c12
InChIKey: VIMMVCAKDVTEMS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.43, ALogP 4.58, HBA 5, HBD 1, PSA 62.91, QED 0.67
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QLOXKDKZAMRQTM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.49, ALogP 2.51, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): COc1ccc(N(CC(=O)N2CC=C(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: PCZVRNIDDAUQIX-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 481.57, ALogP 3.81, HBA 6, HBD 0, PSA 92.95, QED 0.51
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: DTHKSDDOGBTWCW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.39, ALogP 1.06, HBA 6, HBD 1, PSA 76.46, QED 0.91
Compound (SMILES): COc1ccc(NC(=S)N2CCCCC2c2cccnc2)cc1
InChIKey: JDYXFMUXYCXJMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.45, ALogP 4.01, HBA 3, HBD 1, PSA 37.39, QED 0.86
Compound (SMILES): CCn1ncc(-c2ccnc3cc(C(=O)O)nn23)c1C
InChIKey: RLWZHDCIBUFLMD-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 271.28, ALogP 1.62, HBA 6, HBD 1, PSA 85.31, QED 0.78
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: HWHHQSMYONQDQB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 388.45, ALogP 2.33, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OCC(O)CNC(CO)(CO)CO)cc12
InChIKey: BGLRXOLRLKQLGH-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 597.53, ALogP 2.45, HBA 10, HBD 5, PSA 133.41, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1Sc1nc2ccccc2o1
InChIKey: CODBFXKDLFMXTO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.73, ALogP 4.54, HBA 5, HBD 0, PSA 69.17, QED 0.52
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1ccccc1
InChIKey: OZBUYKTYZIXKJQ-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 362.22, ALogP 4.71, HBA 4, HBD 2, PSA 67.16, QED 0.66
Compound (SMILES): CCCCCn1c(CCNC(=O)CCC)nc2ccccc21
InChIKey: MYAUCOPAGYSTDP-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 301.43, ALogP 3.69, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): COc1cccc(Nc2c3c(nc4c(-c5ccccc5)c(C)nn24)CCC3)c1
InChIKey: PLYIPHNGTHHCJK-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 370.46, ALogP 4.95, HBA 5, HBD 1, PSA 51.45, QED 0.55
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: HGMGOAUGRPVTBF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 424.5, ALogP 2.94, HBA 6, HBD 0, PSA 76.15, QED 0.35
Compound (SMILES): O=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21
InChIKey: SYYHQVHHTZLALQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 426.47, ALogP -0.56, HBA 7, HBD 4, PSA 149.87, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccc(Cl)nc1)C1CCCC1
InChIKey: PGCMWJJPFOLRLH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.94, ALogP 4.17, HBA 4, HBD 1, PSA 75.19, QED 0.74
Compound (SMILES): COc1ccc(Nc2ccc(N3C(=O)CCCC3=O)cc2[N+](=O)[O-])c(OC)c1
InChIKey: KXSQANWOMBHHRP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.38, ALogP 3.4, HBA 7, HBD 1, PSA 111.01, QED 0.46
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCC)cc2O)cc1
InChIKey: LMVDVLWHGRISHP-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 19610.28 nM (pChEMBL 4.710000038146973)
Descriptors: MW 382.42, ALogP 4.54, HBA 6, HBD 2, PSA 93.67, QED 0.56
Compound (SMILES): Cc1cc(C)n(Cc2ccccc2Cl)n1
InChIKey: PXPUTDXELSBHAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.7, ALogP 3.2, HBA 2, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): COc1ccc(C(N)=S)c(OC)c1
InChIKey: KYGPUPQKDUNOLW-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 197.26, ALogP 1.34, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): COc1ccc(-c2noc(CN(C)C(=O)Nc3ccccc3)n2)cc1
InChIKey: IYNSRSYAXVSHCL-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 338.37, ALogP 3.41, HBA 5, HBD 1, PSA 80.49, QED 0.77
Compound (SMILES): OC1CCC(N=C(S)Nc2ccc(SC(F)F)cc2)CC1
InChIKey: RVYNSAZOLHANAH-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 332.44, ALogP 4, HBA 3, HBD 3, PSA 44.62, QED 0.34
Compound (SMILES): Cn1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc(=O)n(C)c1=O
InChIKey: UUVBVSYSMBSVIJ-GQCTYLIASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.19, ALogP 2.04, HBA 5, HBD 1, PSA 73.1, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Cc2cc(OC)c(OC)cc2C(=O)c2ccccc2F)cc1OC
InChIKey: UIRDBRBCPDSGGT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.45, ALogP 4.52, HBA 6, HBD 0, PSA 71.06, QED 0.46
Compound (SMILES): Cn1nc(CC(=O)NCc2ccc(C(F)(F)F)cc2)c2ccccc2c1=O
InChIKey: CYYHRZYGVORWBV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.35, ALogP 2.81, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1ccc2c(CSc3nnnn3C)cc(=O)oc2c1
InChIKey: IZBQIJJKHSVEQO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.33, ALogP 1.92, HBA 7, HBD 0, PSA 73.81, QED 0.54
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1ccccc1
InChIKey: YFXLKUCWWZULEI-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 377.23, ALogP 5.11, HBA 4, HBD 3, PSA 79.19, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)NC3CC3)c(C)o2)cc1
InChIKey: OIVSNPMSPPULEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.42, ALogP 2.15, HBA 5, HBD 1, PSA 89.27, QED 0.86
Compound (SMILES): O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCCc1cccc(F)c1
InChIKey: DRMOFMWRVFGSHP-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 479.55, ALogP 2.23, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): CCCC(=O)Nc1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: KZYBQMGHZVSURY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.42, ALogP 3.7, HBA 5, HBD 2, PSA 85.89, QED 0.74
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCCc2ccccc21
InChIKey: NKPCWIKUXWPFGM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.42, ALogP 1.96, HBA 7, HBD 0, PSA 85.91, QED 0.54
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cn2)c1
InChIKey: PZHDHHVJUMPHJS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.34, ALogP 3.19, HBA 5, HBD 2, PSA 93.46, QED 0.75
Compound (SMILES): O=c1cc(CO)oc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O
InChIKey: MBDATXMJEXDIJI-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 384.35, ALogP 2.18, HBA 6, HBD 2, PSA 77.15, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(C#N)c2)n1
InChIKey: OVSGTSXIFBUYTD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.28, ALogP 2.91, HBA 3, HBD 2, PSA 77.81, QED 0.86
Compound (SMILES): Cn1nc(-c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIKey: KBXRGOKFLWJQSP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.45, ALogP 1.62, HBA 8, HBD 1, PSA 104.74, QED 0.5