lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)ccc1C
InChIKey: BABHPWRWGDEJRB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.6, ALogP 4.77, HBA 5, HBD 1, PSA 87.96, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1
InChIKey: OBKIWSDWDJIJQC-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 406.94, ALogP 3.37, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCN1C(=O)/C(=C/Nc2ccccc2)OC1=S
InChIKey: NLLWAHKMYYCRHF-NTMALXAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.31, ALogP 2.1, HBA 4, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: OVLDLYXSHWRBOY-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 446.51, ALogP 2.43, HBA 7, HBD 2, PSA 129.56, QED 0.62
Compound (SMILES): CC(C)=NNc1cc([N+](=O)[O-])cc2c1c(=O)n(C)[s+]2[O-]
InChIKey: SXXWQVCSCASYFB-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 296.31, ALogP 1.98, HBA 7, HBD 1, PSA 112.59, QED 0.4
Compound (SMILES): Clc1cccc(C2CCN(Cc3nc(COc4ccccc4)no3)C2)c1
InChIKey: JEZMNHIHLJMCOC-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 369.85, ALogP 4.29, HBA 5, HBD 0, PSA 51.39, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(C3CC3)o2)c1
InChIKey: QNZAUEWWRKRHIE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 231.21, ALogP 2.52, HBA 5, HBD 0, PSA 82.06, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccccc2)nc1C
InChIKey: LOVWQMJIXIBIOQ-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 382.46, ALogP 2.43, HBA 7, HBD 1, PSA 102.43, QED 0.74
Compound (SMILES): CCc1ccc(C2CC(c3ccccc3Cl)Nc3nc(N)nn32)cc1
InChIKey: WIJVHGUDRPFNMQ-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 353.86, ALogP 4.22, HBA 5, HBD 2, PSA 68.76, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: DLJZKVFERXOUBS-GGAORHGYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.48, ALogP 3.67, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NN=C2CCCCC2)cc1)N1CCOCC1
InChIKey: MBWMMYMGDAUIAU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.54, ALogP 2.31, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1
InChIKey: PSACGRDUMBMCOY-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 272.28, ALogP 3.07, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-c2ccccc2Cl)on1
InChIKey: HFJLJWXTBKGWLF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.74, ALogP 3.32, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cn1c(S)nnc1-c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1
InChIKey: SJZPAKINQAHWHO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.46, ALogP 5.13, HBA 7, HBD 1, PSA 43.6, QED 0.48
Compound (SMILES): CCc1cc2cc(C)c(C)cc2nc1SCC(=O)Nc1cc(C)on1
InChIKey: WPVDSDDAYGSXRT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.46, ALogP 4.44, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): CCCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: RABSUPGGTBBTCT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.3, ALogP 1.41, HBA 6, HBD 1, PSA 86.94, QED 0.72
Compound (SMILES): O=C1N(Cc2ccc3c(c2)OCO3)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: CBNMPJYAQVKNPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.42, ALogP 3.68, HBA 4, HBD 2, PSA 74.79, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(N3CCN(C)CC3)nc2c1.Cl
InChIKey: RUQYYVGSGCDEOM-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 230.31, ALogP 1.62, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): O=C(CCC1CCCC1)Nc1ccccc1-c1ccccc1
InChIKey: XOZIVFWTMYSICP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.41, ALogP 5.26, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CSc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: VYIJDPOSGYVNPV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.6, ALogP 4.27, HBA 8, HBD 1, PSA 77.25, QED 0.35
Compound (SMILES): COc1cccc(NC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIKey: CGLQJZGTXNGVBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.77, ALogP 3.7, HBA 5, HBD 2, PSA 93.5, QED 0.61
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCC(C)CC2)c1[N+](=O)[O-]
InChIKey: ZEPACJNGJQFXLN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.38, ALogP 1.77, HBA 7, HBD 0, PSA 84.63, QED 0.62
Compound (SMILES): Cc1cc2cc(CN(CC3CCCO3)C(S)=NCc3ccco3)c(O)nc2cc1C
InChIKey: GPSRSGLXSVEJOX-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 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): O=C(CCCC(=O)OCC(=O)NC1CCCC1)Nc1ccccn1
InChIKey: MDAYTMIAXZGXPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.39, ALogP 1.79, HBA 5, HBD 2, PSA 97.39, QED 0.71
Compound (SMILES): CN(C)CCNC(=O)CN=C(S)N(Cc1ccccc1)Cc1ccccc1F
InChIKey: JGHCAEKDSBKKIJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.54, ALogP 2.79, HBA 3, HBD 2, PSA 47.94, QED 0.39
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Sc3cc(F)ccc32)CC1.O=C(O)/C=C\C(=O)O
InChIKey: BDUZXBHLPVHULV-BTJKTKAUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.44, ALogP 4.04, HBA 3, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CCc1cc(C(=O)NN=C(S)Nc2ccccc2C)cs1
InChIKey: HKJBHSCPZIIZOD-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 319.46, ALogP 3.66, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nnc3sc4ccccc4n23)n1
InChIKey: BLCINONWVLOUMX-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 420.53, ALogP 4.06, HBA 10, HBD 2, PSA 106.91, QED 0.41
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: POTIIAUWCPKDRT-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 371.48, ALogP 3.11, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): CCOCC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: YYHQPNJALWCXMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.79, ALogP 2.75, HBA 6, HBD 1, PSA 73.34, QED 0.85
Compound (SMILES): Cc1cccc(-c2nnc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)s2)c1
InChIKey: SBCYCCDRBFKMMK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 392.44, ALogP 3.42, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1
InChIKey: IMVXICVKUBRYSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.41, ALogP 2.01, HBA 4, HBD 1, PSA 83.91, QED 0.79
Compound (SMILES): Nc1ccccc1-n1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21
InChIKey: VGNYCFFAVATYQH-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 351.34, ALogP 1.65, HBA 6, HBD 2, PSA 98.7, QED 0.55
Compound (SMILES): CSc1sc(C(=O)NNC(C)=O)c2c1C=CCC2
InChIKey: ZEIOZIAIYSHNDP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 282.39, ALogP 2.21, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CCOC(=O)/C(=C\C=C1/Sc2ccccc2N1CC)C(C)=O
InChIKey: MIYSPSRSYQRLIR-OAPQASQTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.41, ALogP 3.54, HBA 5, HBD 0, PSA 46.61, QED 0.36
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: IJYMJHFIBVYNJC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.46, ALogP 3.63, HBA 5, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): CC1Cc2nc(SCC(N)=O)n(Cc3ccccc3)c(=O)c2S1
InChIKey: APDJWKHYYNZQRS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.47, ALogP 1.91, HBA 6, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): COc1cccc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)c1
InChIKey: PZFUOJGRMGCTMH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.34, ALogP 3.47, HBA 5, HBD 1, PSA 73.59, QED 0.69
Compound (SMILES): CCn1c(=O)cc(OCC(=O)NCCCN2CC(C)CC(C)C2)c2ccccc21
InChIKey: MJJAURQTBGYBOA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  473.3 nM (pChEMBL 6.324999809265137)
Descriptors: MW 399.54, ALogP 2.88, HBA 5, HBD 1, PSA 63.57, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1
InChIKey: FLOHQFXSGSYFJB-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 384.42, ALogP 4.6, HBA 4, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCc3ccccc32)n1
InChIKey: WJIZIAAAYGEXMI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7980.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.16, ALogP 2.39, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CCCN1CN(Cc2ccco2)c2nc3ccccc3n2C1
InChIKey: ISOXPBYVJUUKPN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 3.28, HBA 5, HBD 0, PSA 37.44, QED 0.74
Compound (SMILES): O=C(NCCc1cccs1)C1CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: BNCYWHBVSXUWNQ-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 345.38, ALogP 2.51, HBA 6, HBD 1, PSA 93.83, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCCN2CCOCC2)c1
InChIKey: KDIVKFFMHPSDOO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.51, ALogP 1.17, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): Cc1cc(OCc2ccc(C(=O)NN=C3CCCC3)cc2)ccc1Cl
InChIKey: QBMWZQUTQQYNQH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.85, ALogP 4.89, HBA 3, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): c1ccc(CNc2nnnn2-c2ccccc2)cc1
InChIKey: GVWYOBZJOBPECX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.29, ALogP 2.27, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)C2CCCCC2)c2cccnc2)CC1
InChIKey: KYFMZTOOXJOANK-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 422.57, ALogP 3.65, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NCCN1CCOCC1
InChIKey: RSJZKOUHNXAVGE-NTCAYCPXSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 358.4, ALogP 0.07, HBA 6, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(OC)c1OC
InChIKey: LIBUYOCLBVSQCQ-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 361.39, ALogP 2.71, HBA 7, HBD 0, PSA 75.99, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc1
InChIKey: NPOWANFXRLTQMC-VGOFMYFVSA-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 378.54, ALogP 5.79, HBA 4, HBD 1, PSA 41.46, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C2\NC(=O)CS2)cc1
InChIKey: FNOYRQVLANXJJS-YRNVUSSQSA-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 269.35, ALogP 1.43, HBA 4, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): CC(C)COc1ccc(/C=C2/Sc3ccccc3C2=O)cc1
InChIKey: UBLWXKBLDSACDY-WOJGMQOQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.42, ALogP 5.05, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1.Cl
InChIKey: KSRBAXBHMKOMNW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 275.78, ALogP 0.28, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CCOC(=O)c1cc2c(C)nc(C)c-2cc(C(=O)OCC)c1O
InChIKey: PMYLVDJCUSCJOG-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 317.34, ALogP 2.86, HBA 6, HBD 1, PSA 85.72, QED 0.87
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2cn(CC)nc2C)CC1
InChIKey: ZKQMCVOQCUTTRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.56, ALogP 4.38, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1c(-c2cccs2)[n+]([O-])c2c([n+]1[O-])CCCC2
InChIKey: IIMPKJYPPAWWBS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.33, ALogP 1.87, HBA 3, HBD 0, PSA 53.88, QED 0.58
Compound (SMILES): CN(CC#CC1(O)c2ccccc2-c2ccccc21)Cc1ccccc1
InChIKey: VPSVAJBVJWMLRH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.44, ALogP 4.04, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1
InChIKey: GFNMXLIBIOXXNH-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 428.9, ALogP 4.35, HBA 7, HBD 1, PSA 90.02, QED 0.49
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(OC)cc1
InChIKey: OCOBVEAQRJVGJS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 312.37, ALogP 3.68, HBA 4, HBD 0, PSA 55.04, QED 0.86
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1C
InChIKey: WIJJTTFDJGDQAH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.5, ALogP 3.69, HBA 6, HBD 2, PSA 112.05, QED 0.57
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: LSOHJJMBUWNBFH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.89, ALogP 4.89, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1
InChIKey: BSASAHDKONAXQX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 211.26, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1
InChIKey: RDMPFGRXTJLVOB-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 319.77, ALogP 3.81, HBA 5, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): O=C(Cc1cccs1)NCC1CCCO1
InChIKey: FBBGQQWNZLUCCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.31, ALogP 1.59, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NCC2CCCO2)c2ccc(C)o2)cc1
InChIKey: RNUBDSGECKQKHD-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 527.62, ALogP 5.27, HBA 5, HBD 2, PSA 96.8, QED 0.29
Compound (SMILES): COc1cccc(-c2nc3n(n2)C(c2ccc4c(c2)OCO4)C(C(N)=O)=C(C)N3)c1
InChIKey: BQBCSJRQMVFTPL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 405.41, ALogP 2.46, HBA 8, HBD 2, PSA 113.52, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCC1
InChIKey: YLQIDDZQQGSXLS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.48, ALogP 2.55, HBA 4, HBD 2, PSA 74.58, QED 0.79
Compound (SMILES): COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC
InChIKey: KRBNMJWDYSYQPX-GXDHUFHOSA-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 391.42, ALogP 4.45, HBA 5, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): CCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)Nc3ccc(C(C)C)cc3)nc12
InChIKey: SDGHHPCZLZRTRE-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 405.46, ALogP 2.59, HBA 7, HBD 1, PSA 90.4, QED 0.52
Compound (SMILES): CC(C)CN(C(=O)COC(=O)Cn1cnc2ccccc2c1=O)C1CCS(=O)(=O)C1
InChIKey: QSISJHAXRRRWHK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.5, ALogP 0.61, HBA 8, HBD 0, PSA 115.64, QED 0.59
Compound (SMILES): Clc1ccccc1CN1CCN(c2ncccn2)CC1
InChIKey: DQMBJOGFJSJHGY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92456 nM (pChEMBL 4.033999919891357)
Descriptors: MW 288.78, ALogP 2.45, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): CC(C)NC(=O)C(C)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: IZQAMGLIUKULPK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.52, ALogP 2.06, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): CCN(CC)C(c1ccc(C)cc1)c1nnnn1C1CCCCC1.Cl
InChIKey: RNNVUTHXZYPIRZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.48, ALogP 3.92, HBA 5, HBD 0, PSA 46.84, QED 0.81
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)Nc1ccc2[nH]c(O)nc2c1
InChIKey: UGCNZXPQZAFHPQ-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 332.82, ALogP 4.26, HBA 3, HBD 4, PSA 73.3, QED 0.32
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIKey: SFSDWADAZQOLIY-LDADJPATSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 403.39, ALogP 4.67, HBA 6, HBD 1, PSA 109.18, QED 0.39
Compound (SMILES): COc1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: MPMDGQXGJAVQKP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.27, ALogP 3.43, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1
InChIKey: BAKVWBZPWNJAMM-JLHYYAGUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.5, ALogP 3.4, HBA 4, HBD 2, PSA 88.41, QED 0.56
Compound (SMILES): CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OWBWYJOKGKPNOZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.83, ALogP 4.41, HBA 2, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(SCC#N)nc3ccccc3c2=O)cc1OC
InChIKey: IEJZUTDMAKBNGM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.54, ALogP 2.78, HBA 8, HBD 1, PSA 106.24, QED 0.37
Compound (SMILES): CC(=O)Nc1nc(Cn2nnc(-c3ccc4c(c3)OCO4)n2)nc(N(C)C)n1
InChIKey: JEJWKTDKYZSXMW-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 383.37, ALogP 0.33, HBA 11, HBD 1, PSA 133.07, QED 0.66
Compound (SMILES): CN(Cc1ncc[nH]1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIKey: LIRNLARSDMIKRX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 393.85, ALogP 1.55, HBA 4, HBD 2, PSA 81.33, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)C1CSC(=O)C1)c1ccccc1F
InChIKey: MSZSHLPEZZBYMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.43, ALogP 2.35, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CC(Cc1cccs1)NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: SUTXKQMQDNIBSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.25, ALogP 4.81, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cccc2[nH]c(SCC(=O)O)nc12
InChIKey: MOUSXSVSFJJSRS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.27, ALogP 2.05, HBA 3, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): CN(C)c1cccc(NC(=O)Cc2ccc(F)cc2)c1
InChIKey: HFYQEBCSVICKGI-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 272.32, ALogP 3.07, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(Nc2cc(C(=O)N3CCc4ccccc4C3)c3ccccc3n2)c(OC)c1
InChIKey: PKFKKQNWBBTXKW-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 439.52, ALogP 5.19, HBA 5, HBD 1, PSA 63.69, QED 0.46
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc2ccccc12
InChIKey: YKQATDQRMJRCNK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 291.35, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CS(=O)(=O)NCCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: TZXCBRLOKBPWIG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.73, ALogP 1.21, HBA 5, HBD 2, PSA 101.34, QED 0.47
Compound (SMILES): Cc1cccc(C)c1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ncccn12
InChIKey: DOKNSLNPGVYFII-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.5, ALogP 4.59, HBA 6, HBD 1, PSA 54.69, QED 0.54
Compound (SMILES): COc1ccccc1CNC(=O)COc1ccccc1C
InChIKey: DXBCPJOLCLRGDL-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 285.34, ALogP 2.7, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OC)c1C
InChIKey: XRLXXVVGOHXQIR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.46, ALogP 2.21, HBA 10, HBD 1, PSA 107.48, QED 0.59
Compound (SMILES): C=CCOC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: IEZIQUPHSIQBRA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.31, ALogP 3.15, HBA 3, HBD 0, PSA 32.78, QED 0.8