lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCC(=O)O)c1C
InChIKey: GJIIPGXJNYQCDU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.39, ALogP 1.96, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): COc1cccc(NC(=S)N(CCN(C)C)Cc2cccs2)c1
InChIKey: NTXBVPOEEVMDNG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.53, ALogP 3.52, HBA 4, HBD 1, PSA 27.74, QED 0.77
Compound (SMILES): Br.CCc1ccc(C(=O)Cn2ccsc2=N)cc1
InChIKey: ORXHFIDEOGQKJR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 246.34, ALogP 2.47, HBA 4, HBD 1, PSA 45.85, QED 0.83
Compound (SMILES): O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HRJRRPQCBZBLAH-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 476.9, ALogP 1.98, HBA 8, HBD 0, PSA 131.54, QED 0.41
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccccc2Cl)=C(O)C(=O)N1c1ccccc1
InChIKey: HNKMMWNZUCJYTD-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 399.83, ALogP 4.56, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): CC(C)NC(=O)CSCc1c(Cl)cccc1Cl
InChIKey: CBIVDKVLMQKERN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.23, ALogP 3.75, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CC#CCCC(=O)N1C=Cc2ccccc2C1C#N
InChIKey: YJRONLAVXRHMEI-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 250.3, ALogP 2.87, HBA 2, HBD 0, PSA 44.1, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(=O)OC)c1C
InChIKey: NOAXUGOBBJTXTH-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 496.65, ALogP 5.8, HBA 6, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): Oc1nc(Cc2cccs2)nc2ccccc12
InChIKey: KYLQTJWQJWNUMI-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 242.3, ALogP 2.99, HBA 4, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccccc2OCc2ccccc2)cc1
InChIKey: JLOSVJPYLQZASD-PXLXIMEGSA-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 389.48, ALogP 4.91, HBA 4, HBD 0, PSA 67.16, QED 0.56
Compound (SMILES): CC(C)CNc1oc(-c2ccc(F)cc2)nc1C#N
InChIKey: CXCJDGUZFKQWIH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.28, ALogP 3.42, HBA 4, HBD 1, PSA 61.85, QED 0.91
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccc(F)cc1
InChIKey: YGCBSIWMODDUCX-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 464.88, ALogP 4.67, HBA 5, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3c(OCCOCCSCC(NC(=O)OC(C)(C)C)C(=O)O)cccc32)cc1
InChIKey: XJDFSRFQAURFPK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 578.71, ALogP 4.29, HBA 9, HBD 2, PSA 133.16, QED 0.28
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCc4ccccc4)nn23)cc1
InChIKey: YQZQZWAPNRTPIQ-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 348.43, ALogP 4.09, HBA 6, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): CCCCCn1c(SCCOCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ROSIABJIHCAWTF-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 340.45, ALogP 1.74, HBA 7, HBD 1, PSA 81.91, QED 0.56
Compound (SMILES): Cc1ccccc1CN(C)CC(=O)NC(C)CCc1ccccc1
InChIKey: QUTGYUVIYIAMNX-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 324.47, ALogP 3.56, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): Nc1nc2n(n1)C(c1cccs1)CC(c1ccc(Br)cc1)N2
InChIKey: LQIHLRIYPKSCNX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.28, ALogP 3.83, HBA 6, HBD 2, PSA 68.76, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)c1
InChIKey: SAMBBLSMANKAFN-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 457.54, ALogP 3.49, HBA 8, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2Cl)cc1
InChIKey: QNMOOALDSGOPOR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.91, ALogP 3.12, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CC(C)OCCCNc1ncc2c(n1)CC(c1ccc(N(C)C)cc1)CC2=O
InChIKey: XGAOGRIQBPUSNU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.51, ALogP 3.68, HBA 6, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COc1ccc(Br)cc1Br
InChIKey: QSMNMGLAKWUCTJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.09, ALogP 3.21, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)CC1
InChIKey: VUNLRQIVUCUVMO-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 412.27, ALogP 4.79, HBA 5, HBD 0, PSA 68.98, QED 0.66
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)c(C)c2)cc1
InChIKey: FLTXLFKOCAFOKC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.46, ALogP 4.87, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CCOc1ncccc1C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1
InChIKey: LDDPEFQPEKSDPY-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 363.41, ALogP 2.18, HBA 6, HBD 2, PSA 106.62, QED 0.75
Compound (SMILES): O=C(Cc1nn[nH]n1)NCc1ccccc1Cl
InChIKey: OXQNHCKASRDARN-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 251.68, ALogP 0.71, HBA 4, HBD 2, PSA 83.56, QED 0.84
Compound (SMILES): O=C(NCc1ccccn1)c1ccccc1-c1ccccc1
InChIKey: BRJVJIFWOIZWMY-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 288.35, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCc1ccccc1N=C(S)N1CCN(c2cccc(OC)c2)CC1
InChIKey: BMKUTARGHWTVFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.51, ALogP 4, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): OCC1(CCc2ccccc2)CCN(Cc2cnc(N3CCCC3)s2)CC1
InChIKey: VOFQPJDHGMRBHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 385.58, ALogP 3.95, HBA 5, HBD 1, PSA 39.6, QED 0.78
Compound (SMILES): CCOCCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)c1ccccc1O
InChIKey: WHVPMAJQGYKMDQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.58, ALogP 4.38, HBA 5, HBD 2, PSA 78.87, QED 0.42
Compound (SMILES): O=C(NC1CCCCC1)Oc1cc2oc(=O)sc2cc1Br
InChIKey: JXLPRCXUTYCISR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.24, ALogP 4.04, HBA 5, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1nn(CC(=O)NCCc2ccco2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: QWGLVVKKTJHUFF-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 391.43, ALogP 2.15, HBA 7, HBD 1, PSA 94.95, QED 0.54
Compound (SMILES): CCCOC(=O)c1ccc(Oc2coc3c(CN(CC)CC)c(O)ccc3c2=O)cc1
InChIKey: XHBYSJKZLWBTPX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.48, ALogP 4.7, HBA 7, HBD 1, PSA 89.21, QED 0.5
Compound (SMILES): Cc1nn(CCCC(=O)NCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIKey: PBGBWPMRRHXGGR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.36, ALogP 2.5, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): CCC(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: UDIHHCPJUBCFDX-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 354.36, ALogP 3.2, HBA 6, HBD 1, PSA 85.03, QED 0.76
Compound (SMILES): C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1
InChIKey: JIXJERAZNZMBBM-QFHQRVFTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.49, ALogP 5.03, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCCCCO)C2)c2ccccc21
InChIKey: ZVBZZSNBJBCMBG-SETSBSEESA-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 531.65, ALogP 4.15, HBA 7, HBD 1, PSA 84.24, QED 0.42
Compound (SMILES): NNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: WMOBXLDPECZNAT-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 229.28, ALogP 1.65, HBA 2, HBD 3, PSA 70.91, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)cc3)cnc3cc4c(cc23)OCCO4)cc1
InChIKey: VBBFZDWBIVMUNA-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 489.55, ALogP 4.78, HBA 7, HBD 0, PSA 91.79, QED 0.36
Compound (SMILES): CCNc1nc(N2CCCCC2)nc(-n2nnc(C(=O)OCC)c2C)n1
InChIKey: PTTZWMAPUPTDKB-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 360.42, ALogP 1.36, HBA 10, HBD 1, PSA 110.95, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: IVVXFYRGEYPLCR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.88, ALogP 4.86, HBA 5, HBD 1, PSA 71.26, QED 0.69
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3cc2CO1
InChIKey: BORBXYQXXUVYGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.4, ALogP 1.34, HBA 7, HBD 1, PSA 100.1, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIKey: RVXVEUZNTIDDKX-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 536.63, ALogP 1.71, HBA 8, HBD 3, PSA 160.1, QED 0.41
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN3CCCC3)c2oc1=O
InChIKey: RVFIDHUVNOVZPP-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 321.8, ALogP 3.62, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=C(C(=CNc1cc2c(oc1=O)CCCC2=O)C(=O)c1ccccc1)c1ccccc1
InChIKey: QDWHNFAXRLMYDC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.43, ALogP 4.22, HBA 6, HBD 1, PSA 93.45, QED 0.28
Compound (SMILES): CC(Sc1nc(O)c2c(n1)CCCC2)C(=O)Nc1ccc(Br)cn1
InChIKey: OAEVASJEOZJTPV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.31, ALogP 3.34, HBA 6, HBD 2, PSA 88, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1
InChIKey: WLRKKHCJSNWQEU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.82, ALogP 5.02, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)c2ccccc21
InChIKey: GSYCWFRURKRRRP-XLNRJJMWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.52, ALogP 2.4, HBA 5, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): CCC(NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIKey: RELATJHYUZDVIY-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 401.46, ALogP 3.8, HBA 6, HBD 1, PSA 94.84, QED 0.48
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)c1
InChIKey: HRZMERPUIOFDKD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.46, ALogP 2.33, HBA 8, HBD 2, PSA 116.31, QED 0.36
Compound (SMILES): COc1ccc(CNc2nc(S)nc3cc(OC)c(OC)cc23)cc1
InChIKey: XPHHTOVJWNQCCL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.44, ALogP 3.56, HBA 7, HBD 2, PSA 65.5, QED 0.52
Compound (SMILES): COc1cccc(CNCCc2cccc(F)c2)c1OC.O=C(O)C(=O)O
InChIKey: PVWZYOYQYIOUDR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.35, ALogP 3.18, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): O=C(Nn1cnnc1)c1cc2c(s1)CCCCC2
InChIKey: CXWWUJNVIVTUIE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.34, ALogP 1.99, HBA 5, HBD 1, PSA 59.81, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: SJBGDSXZGHNHSO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1OC
InChIKey: YSXIVTXRNGIMPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.41, ALogP 2.72, HBA 8, HBD 0, PSA 74.42, QED 0.72
Compound (SMILES): O=C1CNC(=S)N1Cc1cccc(Cl)c1
InChIKey: VFLNHJRPUSJQIZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.72, ALogP 1.56, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc(C)c(N3CCOCC3)n2)cc1
InChIKey: NWAPRKDJODCQJF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 270.34, ALogP 1.99, HBA 5, HBD 0, PSA 51.14, QED 0.84
Compound (SMILES): Cc1cccnc1NC(=O)Cn1c(=O)oc2ccccc21
InChIKey: WZBQAXFDOVLFLD-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 283.29, ALogP 1.94, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: CUFGFDKVWBSSSZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.55, ALogP 3.66, HBA 9, HBD 1, PSA 92.43, QED 0.39
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1
InChIKey: ZSBHASDINQNMJF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.45, ALogP 3.39, HBA 7, HBD 1, PSA 103.42, QED 0.47
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNCc1ccc(Cl)c(Cl)c1
InChIKey: LTCGJUVVLZQLKF-WJDWOHSUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.71, ALogP 5.34, HBA 3, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCCO4)o2)cc1
InChIKey: AAMADGJRGCNXBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.46, ALogP 3.64, HBA 8, HBD 1, PSA 95.71, QED 0.61
Compound (SMILES): CCOCC(=O)Nc1cccc(-c2nc3cccnc3s2)c1C
InChIKey: UQDFLIMKRJFLOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 3.64, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N(C(COCc2ccc(Cl)cc2)Cc2ccccc2)CC1
InChIKey: QUPNQBVJEGIXRI-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 545, ALogP 5.86, HBA 3, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: SPDSXTUGIBHEKZ-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 380.44, ALogP 2.35, HBA 5, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): C=C(C)Cn1c(N2CCN(CC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KAIRTCIRXCCIBG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.41, ALogP 0.14, HBA 7, HBD 1, PSA 79.16, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1
InChIKey: ZWSBZZCXINMZBP-BQYQJAHWSA-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 355.35, ALogP 2.19, HBA 5, HBD 0, PSA 96.9, QED 0.48
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2n1C
InChIKey: HUSWUQXPRZSYCR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.49, ALogP 2.67, HBA 4, HBD 1, PSA 71.41, QED 0.73
Compound (SMILES): COc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccnc1C
InChIKey: DRMDIOZKBBORTI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.4, ALogP 2.73, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): O=C1Nc2ccccc2C1C(C[N+](=O)[O-])c1ccccn1
InChIKey: QFWDCHBIRRQOLI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.29, ALogP 2.18, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)N1CCCc2ccccc21
InChIKey: JDRYHKZSKGKUPS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.5, ALogP 2.92, HBA 7, HBD 0, PSA 82.77, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)cc1
InChIKey: LEDWIJIRDWRQIC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.33, ALogP 4.63, HBA 4, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): NC(Cc1ccc(Cl)cc1)=NOC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: TUGOZMRZIJMWAB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.76, ALogP 2.85, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1
InChIKey: AZYMDZVQBIJHJG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.5, ALogP 5.61, HBA 3, HBD 1, PSA 62.55, QED 0.64
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCC(=O)O)c1
InChIKey: YLNZXVFVJCUJEC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.28, ALogP 0.07, HBA 5, HBD 2, PSA 101.93, QED 0.76
Compound (SMILES): Cc1noc(C)c1COC(=O)CCCc1c[nH]c2ccccc12
InChIKey: QPSPLUUJNPKBPB-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 312.37, ALogP 3.84, HBA 4, HBD 1, PSA 68.12, QED 0.7
Compound (SMILES): CC1CCC2C(=O)N(c3cccc(C(=O)Nc4ccccc4Cl)c3)C(=O)C2C1
InChIKey: HQPNSBBYHKECIY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.87, ALogP 4.52, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccccc3F)CC1)oc1ccccc12
InChIKey: HULGQRBDDLFKTR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 497.55, ALogP 3.68, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): CCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChIKey: MTZKHLNOZAFSKQ-LMUZMDBKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 524.62, ALogP 4.21, HBA 5, HBD 2, PSA 114.09, QED 0.46
Compound (SMILES): Fc1ccc(Cn2nnc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: SDCUCFAJQHFLIZ-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 288.71, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): CC1CCN(Cc2nnnn2CCCC(=O)NCCN2CCOCC2)CC1
InChIKey: KGDPLNBNSSYNIA-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 379.51, ALogP 0.13, HBA 8, HBD 1, PSA 88.41, QED 0.65
Compound (SMILES): O=C(Cn1cccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: LCTJWMRXXPHWGK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.34, ALogP 1.98, HBA 3, HBD 0, PSA 28.48, QED 0.86
Compound (SMILES): C=CCSc1nc(O)c2c(n1)OC(N)=C(C#N)C2C(C)C
InChIKey: CYZJXPVUZCVQGI-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 304.38, ALogP 2.29, HBA 7, HBD 2, PSA 105.05, QED 0.5
Compound (SMILES): CC1N(C(=O)N2CCOCC2)CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QSSSKWXJFQBHOD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 373.86, ALogP 1.44, HBA 4, HBD 0, PSA 70.16, QED 0.79
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: JYBSTKBBMYRAGH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.41, ALogP 3.54, HBA 3, HBD 0, PSA 53.76, QED 0.72
Compound (SMILES): COc1cc(C(F)(F)F)c(C(=O)NCc2cc(Cl)cc(Cl)c2)cn1
InChIKey: MUKCNYRQSQAVNU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.17, ALogP 4.35, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CSc1cccc(NC(S)=NCCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: MDCBIIQQZWBRAU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.61, ALogP 4.46, HBA 4, HBD 2, PSA 30.87, QED 0.23
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncnc3ccccc23)cc1.Cl
InChIKey: GOTYPWOQXHNHMD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.33, ALogP 3.55, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Cc1ccc(COc2ccc(C)nc2[N+](=O)[O-])cc1
InChIKey: FNTJGBKHWFZRNH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 258.28, ALogP 3.19, HBA 4, HBD 0, PSA 65.26, QED 0.62