lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1
InChIKey: CUGCGTYXPCRTLR-LPYMAVHISA-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 390.4, ALogP 4.31, HBA 6, HBD 3, PSA 116.86, QED 0.33
Compound (SMILES): CCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: NVUYZWVSOBOUGG-LHLOQNFPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.45, ALogP 2.37, HBA 8, HBD 0, PSA 107.92, QED 0.35
Compound (SMILES): O=C(CCC(=O)N/N=C/c1ccco1)N/N=C/c1ccco1
InChIKey: CLNWLYHYTOUZNX-KAVGSWPWSA-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 302.29, ALogP 1.25, HBA 6, HBD 2, PSA 109.2, QED 0.59
Compound (SMILES): CSCCC(NC=C1C(=O)CC(C)(C)CC1=O)C(=O)O
InChIKey: RSQPEUUFNJWCFZ-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 299.39, ALogP 1.62, HBA 5, HBD 2, PSA 83.47, QED 0.57
Compound (SMILES): COCc1n[nH]c(O)c1/C=N/c1ccc(F)cc1F
InChIKey: FAJHXDXEIKTJDE-PJQLUOCWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.24, ALogP 2.29, HBA 4, HBD 2, PSA 70.5, QED 0.83
Compound (SMILES): COCc1cc(/C=N\NC(=O)Cc2ccc(Cl)cc2)ccc1OC
InChIKey: MDJPHBZXWFFNCX-JAIQZWGSSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 346.81, ALogP 3.19, HBA 4, HBD 1, PSA 59.92, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)s1
InChIKey: YFOVEISVNOPWGC-ODCIPOBUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.79, ALogP 3.9, HBA 4, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: CRJFWRSAYKAHLI-ZVHZXABRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.49, ALogP 4.5, HBA 7, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccccc2)c1-c1ccccc1Cl
InChIKey: IDDQIYZGJMLTCJ-OAMFTAOGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.98, ALogP 5.91, HBA 6, HBD 1, PSA 66.29, QED 0.2
Compound (SMILES): Cn1ccs/c1=N\C(=O)Nc1ccccc1
InChIKey: KWALDNQIQIFHQI-QBFSEMIESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 233.3, ALogP 2.22, HBA 3, HBD 1, PSA 46.39, QED 0.81
Compound (SMILES): C/C(=N\NC(=O)c1nc2ccccn2c1C)c1cccc([N+](=O)[O-])c1
InChIKey: PRYNMGINSHEOBS-YBFXNURJSA-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 337.34, ALogP 2.7, HBA 6, HBD 1, PSA 101.9, QED 0.45
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2ccccc2)s1
InChIKey: MZWFZPWOMBYKKZ-PKNBQFBNSA-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 331.43, ALogP 2.7, HBA 8, HBD 2, PSA 104.69, QED 0.48
Compound (SMILES): Fc1ccccc1/C=N/Nc1ccc(Cl)nn1
InChIKey: LVCNFMYUKISBSB-VGOFMYFVSA-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 250.66, ALogP 2.72, HBA 4, HBD 1, PSA 50.17, QED 0.67
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CSC1=NCCS1
InChIKey: WHDRZXOPRHXSMY-DNTJNYDQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.52, ALogP 1.34, HBA 13, HBD 2, PSA 158.7, QED 0.39
Compound (SMILES): COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3C(O)C2C(C)C)cc(OC)c1OC
InChIKey: JOMAEHBZUXNYRX-KRFCCOOQSA-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 448.56, ALogP 4.16, HBA 7, HBD 1, PSA 86.75, QED 0.4
Compound (SMILES): CC(C)NC(=O)CC(=O)N/N=C/c1ccc(F)cc1
InChIKey: RCQVKSYYLVUSLT-OVCLIPMQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.29, ALogP 1.19, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): CCCc1[nH]nc2c1/C(=N/O)CC(c1ccccc1)C2
InChIKey: JMTJKBDDZABGFJ-XDJHFCHBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 3.27, HBA 3, HBD 2, PSA 61.27, QED 0.66
Compound (SMILES): CCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)S/C1=N/c1ccc(OCC)cc1
InChIKey: PCTLXVJKLCJZFI-JHHKTYBCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.54, ALogP 5.05, HBA 5, HBD 0, PSA 46.83, QED 0.64
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC(=S)NC1c1cccs1
InChIKey: QRVKRRIQECDXBQ-ZRDIBKRKSA-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 312.42, ALogP 2.57, HBA 5, HBD 2, PSA 63.08, QED 0.5
Compound (SMILES): Cc1c(NC2=CC(=O)CC(C)(C)C2)c(=O)n(-c2ccccc2)n1C
InChIKey: OGAOXBRSUIHURM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.41, ALogP 3.17, HBA 5, HBD 1, PSA 56.03, QED 0.94
Compound (SMILES): C/C(=N\OCC(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc2c(c1)OCO2
InChIKey: LZJPWKQUPMIMHG-WYMPLXKRSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.41, ALogP 1.83, HBA 8, HBD 2, PSA 138.54, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)c1cccnc1
InChIKey: IBKREOIXHBWKQM-FSJBWODESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.25, ALogP 3.83, HBA 5, HBD 1, PSA 80.65, QED 0.29
Compound (SMILES): COC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccccc2)cc1
InChIKey: SQWPJDBFKJYHQL-NJNXFGOHSA-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 385.42, ALogP 4.47, HBA 3, HBD 1, PSA 71, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1c[nH]c2ccccc12
InChIKey: OMUNCMNLGJWBIB-WKULSOCRSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.48, ALogP 5.53, HBA 5, HBD 2, PSA 88.21, QED 0.27
Compound (SMILES): O/N=C1/C2C3C(Br)C4C5CC(C1C53)C24
InChIKey: FLIVZDHPXLXDIL-ACCUITESSA-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 254.13, ALogP 1.97, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N/c1ccc(OCC)cc1
InChIKey: JQGAHXVEWUKPLB-RORWIDQYSA-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 370.47, ALogP 5, HBA 5, HBD 0, PSA 55.04, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1C
InChIKey: QFFBSUINLNRVOG-DJKKODMXSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.35, ALogP 2.56, HBA 5, HBD 1, PSA 69.15, QED 0.68
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1cccc(OC(F)(F)C(F)F)c1
InChIKey: HOUBMUOMZNQPGW-LSHDLFTRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.3, ALogP 3.7, HBA 4, HBD 1, PSA 59.92, QED 0.46
Compound (SMILES): COc1cc(OC)c(/C=N/NC(=O)COc2cccc3cccnc23)c(OC)c1
InChIKey: URWHVXNSHLIOHV-FSJBWODESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.42, ALogP 2.79, HBA 7, HBD 1, PSA 91.27, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIKey: RNPPIUHNBGNDMZ-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.79, ALogP 2.99, HBA 5, HBD 1, PSA 72.17, QED 0.59
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: XYFCESQDYQMDNU-KIUYOTGVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 565.62, ALogP 2.95, HBA 12, HBD 0, PSA 145.25, QED 0.15
Compound (SMILES): O=C(CN1CCCc2ccccc21)N/N=C/c1ccccc1
InChIKey: QLCMOIXVRLCDSZ-CPNJWEJPSA-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 293.37, ALogP 2.59, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): C/C(=N\NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIKey: RDZDILYZMKFILU-TWKHWXDSSA-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 441.58, ALogP 4.77, HBA 3, HBD 2, PSA 70.56, QED 0.41
Compound (SMILES): Cc1cc(C)c2nc3s/c(=C/c4ccccc4)c(=O)n3c2c1
InChIKey: NWQHWMXFZYTJDR-XNTDXEJSSA-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 306.39, ALogP 3.07, HBA 4, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)N=C2CC(c3ccccc3OC)C(C(=O)OCC)C(O)=C2C1c1ccccn1
InChIKey: OHFDSMZYBXSWEI-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 490.56, ALogP 4.64, HBA 8, HBD 1, PSA 107.31, QED 0.56
Compound (SMILES): Cc1c(/C=N/O)sc2ccccc12
InChIKey: RABIHPGPFOJBJE-IZZDOVSWSA-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 191.25, ALogP 3.02, HBA 3, HBD 1, PSA 32.59, QED 0.42
Compound (SMILES): CSc1nncn1/N=C/c1ccc2c(c1)OCO2
InChIKey: QRBSOYIIOSNECT-WLRTZDKTSA-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 262.29, ALogP 1.61, HBA 7, HBD 0, PSA 61.53, QED 0.62
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)o1)C(O)(c1ccccc1)c1ccccc1
InChIKey: MFBNOVHQKIMWOR-XIEYBQDHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.48, ALogP 3.66, HBA 5, HBD 2, PSA 78.07, QED 0.49
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)CC(c3ccco3)CC2=O)c1-c1ccc(Cl)cc1
InChIKey: RMGOXZWPXLSCSF-WJDWOHSUSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 4.64, HBA 5, HBD 2, PSA 87.99, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\C(Cl)=C\c3ccccc3)CC2)cc1
InChIKey: NCUNJPPMTBIQJR-PBADLFOHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 460.99, ALogP 2.68, HBA 5, HBD 1, PSA 82.08, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)N/N=C(/C)c2ccco2)cc1
InChIKey: IDEPUWXGWIHNRH-WJDWOHSUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.3, ALogP 2.37, HBA 4, HBD 1, PSA 63.83, QED 0.67
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1cc(Cl)ccc1O
InChIKey: LNJLRIULTFESJC-CXUHLZMHSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 catalytic domain (419 to 644 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in deSUMOylation preincubated for 10 mins followed by addition of RanGAP-SUMO as substrate measured after 25 mins by coomassie staining-based SDS-PAGE analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.76, ALogP 3.34, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)cc1
InChIKey: NWTKBZMVLCIZPM-WPWMEQJKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.55, ALogP 4, HBA 5, HBD 1, PSA 58.86, QED 0.48
Compound (SMILES): C/C(CC(=O)NCc1ccco1)=N\NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: MURHYHBRTZJEDD-KOEQRZSOSA-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 389.46, ALogP 3.61, HBA 4, HBD 2, PSA 83.7, QED 0.46
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIKey: LAJNBPJSTYDHQO-RPPGKUMJSA-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 493.93, ALogP 3.95, HBA 9, HBD 3, PSA 143.69, QED 0.25
Compound (SMILES): O=S(=O)(/N=C(/c1ccccc1)N1CCCCC1)c1ccccc1
InChIKey: ZLBSWMRNLORGOF-HNENSFHCSA-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 328.44, ALogP 3.31, HBA 2, HBD 0, PSA 49.74, QED 0.64
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIKey: CJCNDUFXXRRGDZ-BHGWPJFGSA-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 412.28, ALogP 4.48, HBA 4, HBD 2, PSA 75.07, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)O/N=C/c2ccc3c(c2)OCO3)cc1
InChIKey: JDUZLFMHZGAIJL-RQZCQDPDSA-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 283.28, ALogP 2.91, HBA 5, HBD 0, PSA 57.12, QED 0.49
Compound (SMILES): Cc1c(/N=C/c2cccnc2)c(=O)n(-c2ccccc2)n1C
InChIKey: AWVOIPJLUITJBA-XDHOZWIPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.34, ALogP 2.63, HBA 5, HBD 0, PSA 52.18, QED 0.7
Compound (SMILES): CCn1c(C)c(/C=N/Nc2nc3ccccc3s2)c2ccccc21
InChIKey: CRGFTAFCLJXINH-UDWIEESQSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 334.45, ALogP 5.03, HBA 5, HBD 1, PSA 42.21, QED 0.42
Compound (SMILES): Cc1ccccc1CO/N=C/c1[nH]ncc1Br
InChIKey: MPLACVPYQFZLDY-VIZOYTHASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.15, ALogP 3.03, HBA 3, HBD 1, PSA 50.27, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2S/C(=N\C)N(C)C2=O)sc(C)c1C
InChIKey: AQMWZJMIANAXFM-MSUUIHNZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.5, ALogP 2.43, HBA 7, HBD 1, PSA 88.07, QED 0.79
Compound (SMILES): Cn1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c2ccccc21
InChIKey: CMLURXONVSOHLW-UFFVCSGVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.24, ALogP 4.45, HBA 4, HBD 1, PSA 59.53, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccs1)C(=O)N1CCCC1
InChIKey: NQYDVCNNQCWHAJ-XYOKQWHBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.31, ALogP 0.82, HBA 4, HBD 1, PSA 61.77, QED 0.48
Compound (SMILES): CC/C(=N\O)C(C)(C)/[N+]([O-])=C/c1ccc(Br)cc1
InChIKey: GPSPUCSZRWHWJC-ABEAXUTRSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.19, ALogP 3.4, HBA 3, HBD 1, PSA 58.66, QED 0.3
Compound (SMILES): CC/C(=N\NC(=O)OC)c1ccc(OC(F)F)cc1
InChIKey: GUARQXGTUUAASC-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.25, ALogP 2.76, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)CN(c3ccccc3C)S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIKey: BKDAYNJFUGLMEN-LQKURTRISA-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 523.01, ALogP 4.55, HBA 6, HBD 1, PSA 100.96, QED 0.21
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1ccccc1Cl
InChIKey: WTJCHZPEHFPZBV-CAOOACKPSA-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 296.15, ALogP 4.38, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): Brc1csc(/C=N\c2ccc3c(c2)OCCOCCOCCOCCO3)c1
InChIKey: FTBNHEIPQICYQB-BKUYFWCQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.36, ALogP 4.08, HBA 7, HBD 0, PSA 58.51, QED 0.64
Compound (SMILES): O=C1CCSC(N/N=C/c2ccc(Cl)cc2Cl)=N1
InChIKey: XJGNAVKCPAPPGC-MKMNVTDBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.19, ALogP 2.94, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: YUZAKZNLTPXJGT-WOJGMQOQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.33, ALogP 2.3, HBA 6, HBD 1, PSA 106.72, QED 0.5
Compound (SMILES): CO/N=C/C(=C\Nc1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: NQYYKKRGIVBYIF-SEWMAJRASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.75, ALogP 4.84, HBA 4, HBD 1, PSA 46.51, QED 0.62
Compound (SMILES): COc1cc(/C=N/N(C)c2ccccc2)ccc1O
InChIKey: AMZSDOVHMZVCSI-LFIBNONCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.31, ALogP 2.87, HBA 4, HBD 1, PSA 45.06, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)CNC(=O)c2ccncc2)ccc1O
InChIKey: JQQAJGLSLYGFER-DJKKODMXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.33, ALogP 0.68, HBA 6, HBD 3, PSA 112.91, QED 0.53
Compound (SMILES): C=CCNC(=S)/N=c1/ccccn1CCC
InChIKey: XIVACNZRYBFJFI-KAMYIIQDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.36, ALogP 1.86, HBA 2, HBD 1, PSA 29.32, QED 0.64
Compound (SMILES): CC1(C)CC(=O)C/C(=N\NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1
InChIKey: TYYRHZLCBJRGNN-OQKWZONESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.55, ALogP 1.89, HBA 6, HBD 1, PSA 105.14, QED 0.69
Compound (SMILES): COc1ccc2c(c1[N+](=O)[O-])CCC/C2=N/OC(=O)c1cccc2ccccc12
InChIKey: QLSVHZCGJWDGPG-NMWGTECJSA-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 390.4, ALogP 4.65, HBA 6, HBD 0, PSA 91.03, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccccc2)cc1
InChIKey: NOIFWEYOLLHIMW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.25, ALogP 3.04, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): Brc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)s1
InChIKey: FDWISOQOYCHXRK-XDHOZWIPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.28, ALogP 6, HBA 3, HBD 1, PSA 24.39, QED 0.57
Compound (SMILES): Cc1ccsc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: YEMTVMBSMHAQPT-LFVJCYFKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.53, ALogP 4.78, HBA 4, HBD 0, PSA 18.84, QED 0.62
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1CN1CCOCC1
InChIKey: NGYXEYBLJALVJZ-ODCIPOBUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 466.29, ALogP 1.14, HBA 11, HBD 2, PSA 149.58, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)COc1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCCO2
InChIKey: SCPGWZJAZXVFHJ-HZHRSRAPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.46, ALogP 3.67, HBA 5, HBD 1, PSA 69.15, QED 0.63
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)c1
InChIKey: RPXGZCCOQIIMPO-TWKHWXDSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 558.66, ALogP 4.35, HBA 8, HBD 2, PSA 117.92, QED 0.23
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)N/N=C/c3cccnc3)c2)cc1
InChIKey: KIZAMRQLXKZVTN-BUVRLJJBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.43, ALogP 3.82, HBA 5, HBD 1, PSA 72.81, QED 0.48
Compound (SMILES): COC(=O)CCCCC/C(=N\Nc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O
InChIKey: OFWSHPKAFHRURU-UQRQXUALSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.6, ALogP 6.48, HBA 7, HBD 2, PSA 100.88, QED 0.12
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2ccccc21
InChIKey: ZAZMELLMISRBCK-ZZEZOPTASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.5, ALogP 1.97, HBA 9, HBD 1, PSA 115.79, QED 0.57
Compound (SMILES): C/C(=N\OCC(=O)OCC(=O)NC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: FNBDPADIMHDVRZ-LPYMAVHISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.37, ALogP 1.66, HBA 8, HBD 1, PSA 112.52, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccc(F)cc3F)c2)cc1
InChIKey: HEYINHZTAHDJON-LGJNPRDNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.42, ALogP 4.32, HBA 5, HBD 1, PSA 69.15, QED 0.43
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(O)nn2)c1O
InChIKey: WGOHPPXXDNTAIU-VGOFMYFVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.26, ALogP 0.66, HBA 7, HBD 3, PSA 116.93, QED 0.56
Compound (SMILES): FC(F)Oc1ccc(/N=C2\SCC3CCCCN23)cc1
InChIKey: XFWMSFHUQYHVCQ-VKAVYKQESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.36, ALogP 3.88, HBA 3, HBD 0, PSA 24.83, QED 0.85
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(NC(=O)C3CC3)cc2)ccc1OC(C)=O
InChIKey: APIFWOSBTSUGAR-WSDLNYQXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.42, ALogP 2.73, HBA 6, HBD 2, PSA 106.09, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(C2C(C(=O)OC)=C(C)N=C(C)/C2=C(/O)OC)cc1
InChIKey: YHZCNBBIUJDVFL-LVZFUZTISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.47, ALogP 3.95, HBA 6, HBD 1, PSA 71.36, QED 0.6
Compound (SMILES): Cc1ccc(SCC(=O)N/N=C/c2ccco2)cc1
InChIKey: LOSNIAHASJMVBY-OQLLNIDSSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.35, ALogP 2.83, HBA 4, HBD 1, PSA 54.6, QED 0.52
Compound (SMILES): CCc1ccc2[nH]c3nc(N/N=C/c4cccc(O)c4)nnc3c2c1
InChIKey: APDFKEMXGUJOMX-VXLYETTFSA-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 332.37, ALogP 3.22, HBA 6, HBD 3, PSA 99.08, QED 0.39
Compound (SMILES): CCOc1cc(/C=N/NC(=O)COc2cccc(C)c2)ccc1OC(=O)c1cccs1
InChIKey: ZCOCFRDIOWPFCZ-ZVHZXABRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.51, ALogP 4.2, HBA 7, HBD 1, PSA 86.22, QED 0.23
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc1OC
InChIKey: HPEOZNYYIWOKHE-SRZZPIQSSA-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 411.49, ALogP 2.89, HBA 8, HBD 1, PSA 90.63, QED 0.35
Compound (SMILES): N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)c2cccnc2Cl)cc1
InChIKey: WGOGLMNVJZRWAD-QQTULTPQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.82, ALogP 4.21, HBA 3, HBD 0, PSA 69.35, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: NJCIPBMPCDJPIM-ZMOGYAJESA-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 431.48, ALogP 3.78, HBA 8, HBD 1, PSA 116.37, QED 0.43
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(C)=O
InChIKey: PSUHJNDMPGSVDE-VCHYOVAHSA-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 313.31, ALogP 1.78, HBA 6, HBD 1, PSA 89.88, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3ccccc3)CC2)c1
InChIKey: IAMPZDSRGBVQSP-DEDYPNTBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.83, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.47
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N/N=C/c2cccnc2)c1
InChIKey: ZHVAZJLASYSVEM-MHWRWJLKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.36, ALogP 2.01, HBA 4, HBD 1, PSA 71.42, QED 0.69
Compound (SMILES): N#C/C(=C(\O)CCl)c1nnc2n1CCCCC2
InChIKey: YHKAIDWCAOGZMK-CMDGGOBGSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 252.71, ALogP 2.04, HBA 5, HBD 1, PSA 74.73, QED 0.5
Compound (SMILES): COc1cccc(/N=C2/C(=O)N3CCCc4cccc2c43)c1
InChIKey: OYHCPDZZUPPFEQ-KNTRCKAVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.34, ALogP 3.11, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): O=C(N/N=C/c1cc2cc3c(cc2nc1Cl)OCCO3)c1ccccc1O
InChIKey: TVMSRCYWIQWVQL-UFFVCSGVSA-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 383.79, ALogP 3.13, HBA 6, HBD 2, PSA 93.04, QED 0.41