lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)N=C1C
InChIKey: JPDWRHMWMXWVOI-MHWRWJLKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.43, ALogP 2.56, HBA 7, HBD 2, PSA 118.2, QED 0.72
Compound (SMILES): COc1cc(-c2nnco2)cc(OC)c1OC
InChIKey: GUSYHPMVEXGYSB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.23, ALogP 1.76, HBA 6, HBD 0, PSA 66.61, QED 0.81
Compound (SMILES): O=C(COC(=O)c1cnccn1)c1ccc(Br)cc1
InChIKey: BVSCOYSOMUHESJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 321.13, ALogP 2.28, HBA 5, HBD 0, PSA 69.15, QED 0.64
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C/N2CCCCC2)S1
InChIKey: HWODASHKPGNKIO-CLFYSBASSA-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 253.33, ALogP 1.08, HBA 4, HBD 1, PSA 61.77, QED 0.71
Compound (SMILES): CC1CCCN(CCCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1
InChIKey: SONHWSGVLCAPOA-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 472.65, ALogP 1.02, HBA 6, HBD 1, PSA 91.42, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: VRGTWCNPVZNOMN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.45, ALogP 3.26, HBA 5, HBD 1, PSA 75.02, QED 0.68
Compound (SMILES): COc1nc(-c2ccccc2)nnc1-c1ccccc1
InChIKey: YPJMIXQBDVYQRG-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 263.3, ALogP 3.21, HBA 4, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)cc1
InChIKey: ALKZUKNUVXJGIH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.47, ALogP 2.64, HBA 5, HBD 1, PSA 92.51, QED 0.88
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2CCc2ccccc2)cc1
InChIKey: CGJLHFFVZYDXEY-FOCLMDBBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.46, ALogP 5.12, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): CCN(CC)CCn1c(C)nc2ccccc21.Cl
InChIKey: CXCDICWVGPRKDN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 231.34, ALogP 2.69, HBA 3, HBD 0, PSA 21.06, QED 0.79
Compound (SMILES): COc1cc(CC(=O)OCc2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: UPRKPSAHQOGGEA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.35, ALogP 2.91, HBA 7, HBD 0, PSA 97.13, QED 0.4
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NCc1ccncc1
InChIKey: FQSLWNVMZUFCGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.75, ALogP 2.74, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): C=CCc1cc(C)ccc1OCCCC(C(=O)OCC)C(=O)OCC
InChIKey: ZMUJPJSOBZOCPR-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 348.44, ALogP 3.62, HBA 5, HBD 0, PSA 61.83, QED 0.26
Compound (SMILES): Cc1ccc2oc(C(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c(C)c2c1
InChIKey: SQPRLPNPFVIRMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.43, ALogP 5.19, HBA 3, HBD 1, PSA 53.68, QED 0.62
Compound (SMILES): CC1OC(Nc2ccc(N=Nc3ccccc3)cc2)C(O)C(O)C1O
InChIKey: XGASUXNFWLJGAS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.38, ALogP 2.34, HBA 7, HBD 4, PSA 106.67, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(SC)c1
InChIKey: FSYCJSNIVFMMGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.36, ALogP 3.67, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCN(CC)Cc1ccccn1.Cl
InChIKey: XHSSIWVXAYZDDZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 164.25, ALogP 1.92, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1nc2ccccc2[nH]1
InChIKey: WITMFKCDJGLRRA-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 247.3, ALogP 4.02, HBA 1, HBD 2, PSA 44.47, QED 0.52
Compound (SMILES): Fc1ccccc1CSc1nc[nH]n1
InChIKey: JSCJXOMZAPTHDW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 209.25, ALogP 2.24, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCCCCC1
InChIKey: KJSMSTZOZKFJKA-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 378.52, ALogP 4.33, HBA 6, HBD 0, PSA 59.73, QED 0.66
Compound (SMILES): O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(CC2CCOC2)CC1
InChIKey: KCTKQIJFSAJZNG-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 398.93, ALogP 4.69, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(C)nc(O)c1C#N
InChIKey: RJJRKBMJIICKDK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 206.2, ALogP 1.14, HBA 5, HBD 1, PSA 83.21, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc(F)cc1.Cl
InChIKey: ZYNJDPHUPBFHIX-QQTWVUFVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.45, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C(Oc1ccccc1)c1c(Cl)cccc1P(=O)(O)O
InChIKey: JOGSEHLNNOFGKW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.64, ALogP 2.36, HBA 3, HBD 2, PSA 83.83, QED 0.52
Compound (SMILES): Cc1ccc(Nc2nc(NCCO)nc3c2cnn3C)cc1Cl
InChIKey: KJTBPSTVOXGSGK-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 332.8, ALogP 2.47, HBA 7, HBD 3, PSA 87.89, QED 0.66
Compound (SMILES): CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1
InChIKey: SUKWRYQWHSYEFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.52, ALogP 4.89, HBA 3, HBD 1, PSA 62.4, QED 0.41
Compound (SMILES): CC(=O)c1c(N)c(C#N)c(C)n1-c1ccc(Br)cc1
InChIKey: IMBRGYWDKVQPQC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.17, ALogP 3.2, HBA 4, HBD 1, PSA 71.81, QED 0.86
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1cc(C)cc(C)c1
InChIKey: MRXSIDUWZANXNL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.21, ALogP 4.33, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2cnc3ccccc32)c1
InChIKey: ZSIUTXZUFDYSQS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.35, ALogP 2.29, HBA 6, HBD 0, PSA 70.42, QED 0.74
Compound (SMILES): O=C(COC(=O)c1ccccc1O)NCCCc1ccccc1
InChIKey: MEDGTTTZBXFJLV-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 313.35, ALogP 2.3, HBA 4, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): N#Cc1c(F)cccc1N1CCOCC1
InChIKey: KDNYXKJTNUCDAL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 206.22, ALogP 1.53, HBA 3, HBD 0, PSA 36.26, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: RFIQRVUAPYBUHB-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 396.51, ALogP 2.32, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C(NCC2CCCO2)c2ccccc2)cc1
InChIKey: NTFKDVRIEMNYBT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 324.42, ALogP 3.44, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)cc1
InChIKey: YJJPYTKHCZZEEE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 457.6, ALogP 1.08, HBA 6, HBD 2, PSA 126.64, QED 0.61
Compound (SMILES): COCCN=C(S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: IWQWTWCBGIKVNO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.41, ALogP 2.76, HBA 3, HBD 1, PSA 28.07, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1
InChIKey: FVXDMCLIXYBLHJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.41, ALogP 2.88, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CCCCN1C(=O)NC(=O)C2(Cc3cc(C)ccc3N(C)C2)C1=O
InChIKey: FGOYTGPFURHLSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.4, ALogP 1.85, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1NCCCn1ccnc1
InChIKey: KWGXYCJSFIWWRM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.32, ALogP 3.05, HBA 6, HBD 1, PSA 79.67, QED 0.71
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(CNC(=O)c3ccccc3F)o2)o1
InChIKey: RUZDXVREBGGPLY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.38, ALogP 2.81, HBA 8, HBD 1, PSA 107.46, QED 0.48
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCCCN1C(C)CCCC1C
InChIKey: WEPIVOPLCUGIQA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.43, ALogP 2.64, HBA 4, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): CCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c1C
InChIKey: AFLPLDYQJDPQNN-LFIBNONCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 3.1, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C(=O)C3CC3)c[nH]2)cc1
InChIKey: CTRXMCCBXJKMGI-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 298.34, ALogP 2.55, HBA 3, HBD 2, PSA 71.19, QED 0.81
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: JZIGRGOUNOYEPX-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 417.56, ALogP 3.09, HBA 4, HBD 1, PSA 73.48, QED 0.67
Compound (SMILES): CCC(C)N(C(=O)COC(=O)CNC(=O)c1ccccc1F)C1CCS(=O)(=O)C1
InChIKey: VZAVOSFBTVXPDT-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.48, ALogP 0.91, HBA 6, HBD 1, PSA 109.85, QED 0.62
Compound (SMILES): CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIKey: UWRMWYZDQSRRCV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1469, 1572, 1570 ]
Measurement: Potency = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 420.4, ALogP 2, HBA 8, HBD 1, PSA 149.75, QED 0.31
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\NC3CC3)C2=O)cc1
InChIKey: SYHBWNBVUTVBMR-XYOKQWHBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.3, ALogP 0.91, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: ROTUDRXMXAXNGS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.49, ALogP 3.86, HBA 5, HBD 2, PSA 102.15, QED 0.53
Compound (SMILES): O=C(C1CCN(Cc2ccc(F)cc2)CC1)N(CCO)Cc1ccccc1
InChIKey: QDWDBIKMQJRUMV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.47, ALogP 3.06, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)NCc1ccc(C)n1C
InChIKey: OPYNZWVIZQSOPU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.78, ALogP 3.62, HBA 2, HBD 2, PSA 46.06, QED 0.89
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1
InChIKey: MRXPVZNUMFKYQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.44, ALogP 4.03, HBA 6, HBD 1, PSA 112.21, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1
InChIKey: FWWPPUFLLWZJTP-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 337.42, ALogP 3.31, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIKey: XPPLROHMKAFTSZ-WUKNDPDISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.33, ALogP 3.08, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)NNC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1
InChIKey: KMHOUFSOQJOPJN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 13483 nM (pChEMBL 4.869999885559082)
Descriptors: MW 430.9, ALogP 5.33, HBA 3, HBD 3, PSA 83.12, QED 0.38
Compound (SMILES): O=C(NC1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)C1CCCCC1
InChIKey: RDHLVQHUCSZLPJ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.96, ALogP 4.2, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): OCC1(Cc2cccc(Cl)c2)CCCN(Cc2ccc3cc(F)ccc3n2)C1
InChIKey: JJNLXONZPYBNTJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 5528 nM (pChEMBL 5.256999969482422)
Descriptors: MW 398.91, ALogP 4.84, HBA 3, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): CN1CCC(=NNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1
InChIKey: UVQVBFOFZQKVTJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.46, ALogP 3.35, HBA 5, HBD 1, PSA 62.52, QED 0.71
Compound (SMILES): CCc1ccccc1N=C(S)N(CCN(C)C)C(C)c1ccccn1
InChIKey: OCLRGTIXSVAMNR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.54, ALogP 4.19, HBA 3, HBD 1, PSA 31.73, QED 0.46
Compound (SMILES): CC(c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1ccccc1Cl
InChIKey: AWPCEWWPJOKOCD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.92, ALogP 4.24, HBA 6, HBD 0, PSA 59.73, QED 0.64
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc5c(c4)OCCO5)C3)ccc21
InChIKey: KOISEORWVICCOV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.51, ALogP 1.94, HBA 8, HBD 1, PSA 120.08, QED 0.61
Compound (SMILES): CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIKey: BZKLTDXXPXOBPF-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 411.52, ALogP 1.47, HBA 6, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C2CCCO2)cc1
InChIKey: RXCHLDNNORDEQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.42, ALogP 2.61, HBA 6, HBD 2, PSA 102.96, QED 0.7
Compound (SMILES): CCn1c(COc2cccc3cccnc23)nnc1SC(F)F
InChIKey: NMEMZDLWSWPXSC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.37, ALogP 3.74, HBA 6, HBD 0, PSA 52.83, QED 0.64
Compound (SMILES): CCc1ccc(CN2CCCC(C(=O)c3sccc3C)C2)o1
InChIKey: YWVYTEFXPUIBGI-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 317.45, ALogP 4.31, HBA 4, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccnc1
InChIKey: GYCYOOGVCZWCIV-SNAWJCMRSA-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 206.2, ALogP 0.75, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): CCNC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1
InChIKey: DIFPVFJQOLGZTK-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 306.31, ALogP 2.64, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1cccc(C2=NOC(C(=O)N3CCOCC3)C2)c1
InChIKey: BIYQIRBZPDLSDZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.32, ALogP 1.05, HBA 5, HBD 0, PSA 60.36, QED 0.83
Compound (SMILES): CN(C)c1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1
InChIKey: OOEYAIQTMIWBEP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.41, ALogP 1.6, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): CC1Cn2c(nc3sc4c(c3c2=O)CCC4)N1CCO
InChIKey: YWNYUYQHCSHYHJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.38, ALogP 1.15, HBA 6, HBD 1, PSA 58.36, QED 0.9
Compound (SMILES): Cc1ccccc1/C=C1\Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N(C)C1=O
InChIKey: CEKKTPSGEJKGNH-MOHJPFBDSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6474 nM (pChEMBL 5.190000057220459)
Descriptors: MW 470.6, ALogP 4.46, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): CCOC(=O)C(=NCCOC)NNc1cc(Cl)ccc1Cl
InChIKey: FIBDGLKOUFQOOB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.2, ALogP 2.52, HBA 5, HBD 2, PSA 71.95, QED 0.27
Compound (SMILES): CCc1nnc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)s1
InChIKey: XTIIOSLWVQCIIV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.43, ALogP 3.96, HBA 6, HBD 1, PSA 80.66, QED 0.59
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: LXJUNISILYTPLU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 488.5, ALogP 2.24, HBA 6, HBD 3, PSA 140.06, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCCc3ccccc32)c(OC)c1
InChIKey: PATVTSFAGCHHFM-ZRDIBKRKSA-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 323.39, ALogP 3.7, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: YIUOCQNDNUKQFN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.27, ALogP 2.95, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C1CCCN1CCCNC(=S)Nc1cccc2ccccc12
InChIKey: QJLRYLQZCYUKDM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.45, ALogP 3.14, HBA 2, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): O=C(O)c1cc(-c2ccco2)[nH]n1
InChIKey: GKPSFQIKCROJOB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 178.15, ALogP 1.37, HBA 3, HBD 2, PSA 79.12, QED 0.73
Compound (SMILES): CCOc1cc(C(=O)NCc2ccccc2)ccc1OCC(=O)N1CCOCC1
InChIKey: OOXQGJLRORSJQO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.46, ALogP 2.25, HBA 5, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCc1ccccc1
InChIKey: RBGBHKBLHATRQE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.43, ALogP 4.01, HBA 5, HBD 2, PSA 101.34, QED 0.47
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)c2ccccc2)n1
InChIKey: WRCHTDQYXSMUBK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.36, ALogP 1.62, HBA 6, HBD 2, PSA 85.37, QED 0.83
Compound (SMILES): C=C(C)c1ccc(C(C)(C)NC(=O)N(Cc2ccccc2)Cc2ccco2)cc1
InChIKey: XNIUJNBFHCAGOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.51, ALogP 5.96, HBA 2, HBD 1, PSA 45.48, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)CC1
InChIKey: MJINYBDLMAFFCO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.39, ALogP 0.84, HBA 10, HBD 1, PSA 138.31, QED 0.55
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2.Cl
InChIKey: MWOKEVBJKQEJCZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.5, ALogP 4.36, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1
InChIKey: IFMWLPFSEBXNRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.5, ALogP 3.11, HBA 8, HBD 2, PSA 104.29, QED 0.43
Compound (SMILES): COC(=O)c1nc(N)sc1-c1ccc(OC)cc1
InChIKey: LDXPOVCGXSESCK-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 264.31, ALogP 2.19, HBA 6, HBD 1, PSA 74.44, QED 0.86
Compound (SMILES): CSc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1
InChIKey: UPSCEJSTCMZAMS-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 307.44, ALogP 3.2, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): COCCNc1c2c(nc3c(-c4ccccc4)c(C)nn13)CCC2
InChIKey: FXSBQPPAYQMIHR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.41, ALogP 3.25, HBA 5, HBD 1, PSA 51.45, QED 0.73
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(COc3ccccc3)o2)n1
InChIKey: JLAITMMLSQIJGW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.39, ALogP 3.09, HBA 7, HBD 1, PSA 94.32, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1
InChIKey: LNPYHYKNSCSKDK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.37, ALogP -0.46, HBA 7, HBD 4, PSA 138.52, QED 0.4
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12.Cl
InChIKey: QSXWYSPZLNPGFA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.38, ALogP 2.36, HBA 6, HBD 1, PSA 79.98, QED 0.65
Compound (SMILES): CC(=O)CCN1CCOCC1
InChIKey: JJCICUFXLXTMDF-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 157.21, ALogP 0.3, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cc1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: MVIUYYPHVMQEJY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 241.12, ALogP 3.8, HBA 2, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(Cl)cc1
InChIKey: NHLDSWNAMMISMW-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 354.22, ALogP 3.74, HBA 4, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NCc2ccccn2)c(Cl)c1
InChIKey: WSUJUPXWZXVFTI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.72, ALogP 2.97, HBA 2, HBD 1, PSA 41.99, QED 0.92