lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)N/N=C/c2cc(Br)c(Br)o2)c1
InChIKey: PVIVMTHECQBNJR-FRKPEAEDSA-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 386.04, ALogP 3.88, HBA 3, HBD 1, PSA 54.6, QED 0.64
Compound (SMILES): CCCNC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1
InChIKey: ZYUKFZDXEPNOPH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 3.74, HBA 5, HBD 3, PSA 91.91, QED 0.41
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/c1ccco1
InChIKey: QCTSYWUGMJRLFV-LZYBPNLTSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.28, ALogP 1.78, HBA 5, HBD 1, PSA 72.42, QED 0.58
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2sccc2-n2cccc2)cc1
InChIKey: SUHWZIWTHCCPLI-CPNJWEJPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 55.62, QED 0.57
Compound (SMILES): O=C(NCc1cccnc1)/C(=N\O)c1ccccc1
InChIKey: JSPMCWULEIWYLR-LGMDPLHJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.28, ALogP 1.58, HBA 4, HBD 2, PSA 74.58, QED 0.49
Compound (SMILES): C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccncc1
InChIKey: QMALYDJYFLOPTB-CPNJWEJPSA-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 370.42, ALogP 0.39, HBA 10, HBD 1, PSA 100.89, QED 0.59
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccccc1
InChIKey: WMQXMQROKATTQD-XYOKQWHBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 200.25, ALogP 1.78, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2F)c2ccccc2n1
InChIKey: QKAIMYASSCOGBE-YBFXNURJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.32, ALogP 4.13, HBA 3, HBD 1, PSA 37.28, QED 0.58
Compound (SMILES): Cc1ccccc1/C=N/NC(=O)c1ccc(-n2cnnn2)cc1
InChIKey: VIWWVHGBPGYCMW-LICLKQGHSA-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 306.33, ALogP 1.73, HBA 6, HBD 1, PSA 85.06, QED 0.59
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(OCCC(C)C)cc1
InChIKey: BIHVOVYTUAZKHG-HYARGMPZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.53, ALogP 5.05, HBA 3, HBD 2, PSA 45.65, QED 0.41
Compound (SMILES): OCCC/N=C1/CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: YWBQHOYTDQRWCP-VKAVYKQESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.77, ALogP 3.33, HBA 2, HBD 2, PSA 48.38, QED 0.83
Compound (SMILES): Cn1c(=O)c2nnn(/N=C(\c3ccccc3)C3CC3)c2n(C)c1=O
InChIKey: ZECQILOXONOOKB-LDADJPATSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.34, ALogP 0.49, HBA 8, HBD 0, PSA 87.07, QED 0.66
Compound (SMILES): COc1ccc(/C=N/Nc2nc(C)cc(-c3ccccc3)n2)c(OC)c1
InChIKey: YJGGQDFQOICGQZ-FYJGNVAPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.41, ALogP 3.92, HBA 6, HBD 1, PSA 68.63, QED 0.54
Compound (SMILES): COc1ccc2o/c(=N/NC(=S)Nc3ccccc3)c(C(N)=O)cc2c1
InChIKey: WWWRTUORCYCVAJ-HEHNFIMWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.42, ALogP 2.34, HBA 5, HBD 3, PSA 101.88, QED 0.48
Compound (SMILES): Cn1c(=O)n(/N=C/c2ccccc2)c2ccccc21
InChIKey: FHYYGQBZANJZIV-LFIBNONCSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 251.29, ALogP 2.22, HBA 4, HBD 0, PSA 39.29, QED 0.64
Compound (SMILES): Br.Cc1cs/c(=N\c2ccccc2)n1C
InChIKey: NIMZUODLFNIRPF-AFEZEDKISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.3, ALogP 2.63, HBA 3, HBD 0, PSA 17.29, QED 0.68
Compound (SMILES): CC(=O)/C(=N/Nc1ccccc1)N1CCOCC1
InChIKey: GHDJXVBWCCHMGU-SQFISAMPSA-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 247.3, ALogP 1.33, HBA 4, HBD 1, PSA 53.93, QED 0.5
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1F)c1ccccc1O
InChIKey: PRUUFOWPTAVWQS-RQZCQDPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.26, ALogP 3.51, HBA 3, HBD 2, PSA 44.62, QED 0.66
Compound (SMILES): O/N=C1\CC/C(=N\O)c2nn(-c3ccccc3Cl)nc21
InChIKey: KRDVRYMOSKBVHE-GONBZBRSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.7, ALogP 2.07, HBA 7, HBD 2, PSA 95.89, QED 0.62
Compound (SMILES): C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cccnc1
InChIKey: UCFKPAPABWLZOH-JCMHNJIXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 480.39, ALogP 1.69, HBA 6, HBD 1, PSA 94.97, QED 0.5
Compound (SMILES): CC(C)CCNC1=CC(=O)CC(c2ccccc2)C1
InChIKey: UIUGNECNLFIJLY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 257.38, ALogP 3.65, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cc2ccc(C)cc2nc1Cl
InChIKey: JDLBHMJRNCTQMG-PDYUXYPTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.99, ALogP 4.29, HBA 6, HBD 2, PSA 92.68, QED 0.37
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Br)o1)c1cccs1
InChIKey: YMFXOGHEUXAZOF-QPEQYQDCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.18, ALogP 3.26, HBA 4, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIKey: HJLSBIOYAYQNPN-GIJQJNRQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.76, ALogP 2.91, HBA 4, HBD 1, PSA 69.97, QED 0.39
Compound (SMILES): CC1CCCCC1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIKey: LYFFYFZYWNKPRZ-LICLKQGHSA-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 263.38, ALogP 3.84, HBA 3, HBD 1, PSA 49.66, QED 0.77
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIKey: AAIJCFQQRWBAFC-HEFXARFJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.47, ALogP 3.87, HBA 7, HBD 1, PSA 102.42, QED 0.26
Compound (SMILES): CC/C(=N\NC(=O)C1CCCC1)c1ccc(Br)cc1
InChIKey: YRUKTDUXCIMMIU-SAPNQHFASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.23, ALogP 3.87, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COc1ccc(O)c(/C=N/N2CCCCC2)c1
InChIKey: WJCNKTNRDDBVQH-GXDHUFHOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.3, ALogP 2.22, HBA 4, HBD 1, PSA 45.06, QED 0.82
Compound (SMILES): CCN(CC)C(=O)COc1ccc(/C(C)=N/NC(=O)c2ccccc2O)cc1
InChIKey: MDXHMQHYPSJCQY-PXLXIMEGSA-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 383.45, ALogP 2.79, HBA 5, HBD 2, PSA 91.23, QED 0.54
Compound (SMILES): CCN1C(=O)CS/C1=N/c1ccc(OC)cc1
InChIKey: LNAZSZSNAWPFBB-OUKQBFOZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.32, ALogP 2.28, HBA 4, HBD 0, PSA 41.9, QED 0.83
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(OC)ccc21
InChIKey: KECGVHIMXBCEIC-VXPUYCOJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 2.63, HBA 7, HBD 0, PSA 79.12, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1
InChIKey: NGXHBLPYQKALAI-UZWMFBFFSA-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 581.65, ALogP 5.12, HBA 8, HBD 2, PSA 123.91, QED 0.17
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2)n1
InChIKey: IULPPQSYKKVLLU-FSJBWODESA-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 377.84, ALogP 3.83, HBA 4, HBD 2, PSA 75.07, QED 0.41
Compound (SMILES): CSc1nncc(/C(C)=N\Nc2cccc(C)c2)n1
InChIKey: OTFOIVZCPFCYPQ-YBEGLDIGSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 273.37, ALogP 2.74, HBA 6, HBD 1, PSA 63.06, QED 0.53
Compound (SMILES): CCCCN(CC)CC/N=c1/c(N2CCN(C(=O)OCC)CC2)c(O)c1=O
InChIKey: VFCFYLLZBNXFNE-HKWRFOASSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.49, ALogP 0.93, HBA 7, HBD 1, PSA 85.68, QED 0.69
Compound (SMILES): Cn1c(C(C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21
InChIKey: ALZRXBMWITZQOA-GFMRDNFCSA-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 420.52, ALogP 4.12, HBA 6, HBD 0, PSA 88.11, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1cccc(F)c1
InChIKey: QMSQGTWIDROFKH-RQZCQDPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.7, ALogP 3.24, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCC(=O)OC[C@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1
InChIKey: SMPLMVXDHOOJOJ-SVRZILQMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 719.83, ALogP 8.01, HBA 10, HBD 0, PSA 103.27, QED 0.05
Compound (SMILES): COc1ccc(/C=N/n2cnc3c4cc(F)ccc4nc-3c2O)cc1CSc1ccccn1
InChIKey: SVHUTWCTTRYEBG-KVSWJAHQSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.51, ALogP 4.96, HBA 8, HBD 1, PSA 85.42, QED 0.29
Compound (SMILES): C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1ccncc1
InChIKey: IXGIMIGXZOLWEU-CPNJWEJPSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.42, ALogP 1.91, HBA 8, HBD 1, PSA 82.43, QED 0.66
Compound (SMILES): Cc1ccc(N/N=C2/CCCNC2=O)cc1
InChIKey: BWCYYCWSCABXGH-PTNGSMBKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.27, ALogP 1.67, HBA 3, HBD 2, PSA 53.49, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2nc3ccccc3n2C)cc1
InChIKey: GMZKZKKUGRZMQA-WOJGMQOQSA-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 292.34, ALogP 2.65, HBA 4, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): CCO/C(O)=C(\C(=O)c1ccccc1)C(=N)NC
InChIKey: RWINIQKZBGYROZ-JLHYYAGUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.28, ALogP 1.87, HBA 4, HBD 3, PSA 82.41, QED 0.24
Compound (SMILES): C/C(=N/NC(=O)CSc1nc2ccccc2n1C)c1ccc(O)cc1
InChIKey: YIBFOOPJEIIJTB-NDENLUEZSA-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 354.44, ALogP 2.91, HBA 6, HBD 2, PSA 79.51, QED 0.42
Compound (SMILES): O=C1N=C(N/N=C/c2ccccc2)SC1(c1ccccc1)c1ccccc1
InChIKey: GQZWIZWRCBWZIN-XQNSMLJCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.47, ALogP 4.18, HBA 4, HBD 1, PSA 53.82, QED 0.55
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1ccncc1
InChIKey: XMQVXKTXHKEBAB-AWQFTUOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.31, ALogP 1.78, HBA 8, HBD 0, PSA 91.49, QED 0.4
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccccn1
InChIKey: LADQJXUMXMWBIA-KPKJPENVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.23, ALogP 1.17, HBA 5, HBD 0, PSA 55.96, QED 0.69
Compound (SMILES): COc1ccc(OC)c(/N=C/C2=C(O)OC(C)(C)OC2=O)c1
InChIKey: WIMLBRMKDOIFSX-LZYBPNLTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.3, ALogP 2.49, HBA 7, HBD 1, PSA 86.58, QED 0.68
Compound (SMILES): NC(=O)N/N=C\C=C\C=C\c1ccc(F)cc1
InChIKey: FEOPXPWTDPWZRZ-YIQNTIGJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.25, ALogP 2.05, HBA 2, HBD 2, PSA 67.48, QED 0.47
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)COc2ccccc2)n(C)c1C
InChIKey: UUDHPQQBSBEWHY-MSUUIHNZSA-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 334.4, ALogP 2.08, HBA 6, HBD 0, PSA 69.89, QED 0.79
Compound (SMILES): NC(=O)N/N=C/c1coc2ccc3ccccc3c2c1=O
InChIKey: LVNIDNVYIDXALI-REZTVBANSA-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 281.27, ALogP 1.95, HBA 4, HBD 2, PSA 97.69, QED 0.43
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)CCc1ccccc1
InChIKey: LKEMKYPWMKYHLD-CAPFRKAQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.4, ALogP 3.74, HBA 2, HBD 1, PSA 41.46, QED 0.61
Compound (SMILES): C/C(CS(=O)(=O)c1ccc(Cl)cc1)=N/NC(N)=S
InChIKey: YMBTXOBWSRMWGS-QPEQYQDCSA-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 305.81, ALogP 1.32, HBA 4, HBD 2, PSA 84.55, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/Nc1ccc(C(=O)O)cc1
InChIKey: LUUFZAGRLVKNHC-ZVBGSRNCSA-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 425.45, ALogP 1.21, HBA 9, HBD 3, PSA 137.61, QED 0.4
Compound (SMILES): COc1cccc(OC(C)c2ccnc3nc(/N=C/N(C)C)nn23)c1
InChIKey: NMLNEGBYAUUKFJ-YBFXNURJSA-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 340.39, ALogP 2.49, HBA 7, HBD 0, PSA 77.14, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)cc1/C=N/NS(=O)(=O)c1ccccc1
InChIKey: UQERDBAONIEDPX-LDADJPATSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.41, ALogP 2.49, HBA 5, HBD 1, PSA 76.35, QED 0.57
Compound (SMILES): CCOc1ccc(C2=C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccc(F)cc3)c3ccccc3O2)cc1
InChIKey: GLPXOBQARCOLQI-SEBMTOOBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 559.64, ALogP 7.36, HBA 6, HBD 0, PSA 57.75, QED 0.2
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccco1
InChIKey: KUMLBKAEXFYGRV-OQLLNIDSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 258.28, ALogP 2.12, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)cc3)CC2=O)CC1
InChIKey: JEJVBRIIQOQMPM-NMWGTECJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.6, ALogP 2.91, HBA 6, HBD 1, PSA 78.95, QED 0.33
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)N/N=C/c3ccc(Cl)cc3)cc2n2ccccc12
InChIKey: JXEQNKIGNUUZKM-VULFUBBASA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 449.89, ALogP 4.45, HBA 6, HBD 1, PSA 81.4, QED 0.26
Compound (SMILES): COc1ccc(/C=N/Nc2nc(O)c(C#N)c(-c3ccc(C)cc3)n2)cc1
InChIKey: WYEYCEXJDGVOAP-WSDLNYQXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.39, ALogP 3.48, HBA 7, HBD 2, PSA 103.42, QED 0.53
Compound (SMILES): CC(=C/c1ccco1)/C=N/NC(=O)CSc1nnc(SCc2ccc(C)cc2)s1
InChIKey: LGJUWLXVYSLWHH-AWTHELJJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.61, ALogP 5.03, HBA 8, HBD 1, PSA 80.38, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1cccc(C)c1O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: ZBHKNUXYMXGKGV-YZSQISJMSA-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 401.47, ALogP 4.04, HBA 4, HBD 3, PSA 90.79, QED 0.43
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1ccc(OC(F)(F)C(F)F)cc1
InChIKey: OCKOCMJVMORAPZ-AWQFTUOYSA-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 343.28, ALogP 3.03, HBA 4, HBD 1, PSA 55.62, QED 0.5
Compound (SMILES): C(=N/N1CCN(Cc2ccccc2)CC1)\c1cccs1
InChIKey: YVWDYPMRNJTENU-GHRIWEEISA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 285.42, ALogP 2.9, HBA 4, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=c2\sccn2C)cc1
InChIKey: SXSGWOVHTRVNBN-QXMHVHEDSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.36, ALogP 1.68, HBA 4, HBD 0, PSA 51.43, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)O/N=C/c2ccc(Br)cc2)cc1
InChIKey: JEOONNDBWXYJSK-LICLKQGHSA-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 333.19, ALogP 4.34, HBA 3, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1cccc(NC(=O)C(C)(C)C)c1
InChIKey: HEFRDYRJHXMBFJ-SSDVNMTOSA-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 473.21, ALogP 4.41, HBA 3, HBD 2, PSA 70.56, QED 0.39
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1cccc2cccnc12
InChIKey: IAKFECBNIWYKFA-RELWKKBWSA-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 355.85, ALogP 4.99, HBA 5, HBD 1, PSA 54.35, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccncc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: HKOKBNLEHUVQNP-YBFXNURJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.39, ALogP 2.68, HBA 3, HBD 2, PSA 66.38, QED 0.67
Compound (SMILES): C/C(CC(=O)NCc1ccco1)=N\NC(=O)Cc1ccccc1
InChIKey: BOCFSCCTFJJLFM-CPNJWEJPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 2.02, HBA 4, HBD 2, PSA 83.7, QED 0.61
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: CHEKZHNWFWPYTP-ZVHZXABRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.54, ALogP 1.37, HBA 7, HBD 2, PSA 126.4, QED 0.42
Compound (SMILES): C=CCN1C(=O)C(CC(=O)Nc2ccccc2F)S/C1=N\c1nccs1
InChIKey: KAXCTNGJCCJIJX-FXBPSFAMSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.47, ALogP 3.43, HBA 6, HBD 1, PSA 74.66, QED 0.77
Compound (SMILES): CCCCCCC1/C(=N/O)CCC1C(=O)OC
InChIKey: PGALRUISDKOHMZ-WYMLVPIESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.33, ALogP 2.99, HBA 4, HBD 1, PSA 58.89, QED 0.34
Compound (SMILES): C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N/N=C/c1ccccc1
InChIKey: CVFFZUCFCCOEPV-YDZHTSKRSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.94, ALogP 3.94, HBA 7, HBD 1, PSA 81.4, QED 0.22
Compound (SMILES): COc1cccc(OC)c1C(=O)/N=c1\sc2cc(S(C)(=O)=O)ccc2n1C
InChIKey: AQDJXARNTBQQPN-HNENSFHCSA-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 406.49, ALogP 2.4, HBA 7, HBD 0, PSA 86.96, QED 0.66
Compound (SMILES): CO/N=C(\Cn1ncc(N2CCCC2)c(Br)c1=O)c1ccc(Cl)cc1
InChIKey: WUATWPBVELCKLK-KGENOOAVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.71, ALogP 3.31, HBA 6, HBD 0, PSA 59.72, QED 0.54
Compound (SMILES): COc1ccc(/N=C2\SCC(=O)N2Cc2ccccc2)cc1
InChIKey: RCTKGWCNMZIFQZ-ZCXUNETKSA-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 312.39, ALogP 3.46, HBA 4, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: OCBZMWUTZFJSAR-KGENOOAVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.5, ALogP 2.4, HBA 6, HBD 1, PSA 97.3, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)Cn1nc(C)c(Br)c1C)c1cccs1
InChIKey: TUMJBOZMTXZZOL-OVCLIPMQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.26, ALogP 2.86, HBA 5, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): Cn1c(N2CCOCC2)c(/C=N/O)c2ccccc21
InChIKey: SUGLLIHPFYHYNN-XNTDXEJSSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 259.31, ALogP 1.82, HBA 5, HBD 1, PSA 49.99, QED 0.51
Compound (SMILES): CC(C)NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIKey: ONQATJXZQLLGKK-XDHOZWIPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.45, ALogP 1.9, HBA 5, HBD 2, PSA 96.86, QED 0.54
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1OC
InChIKey: KSCASRZMJZPAON-ZJELIMRPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 461.27, ALogP 4.31, HBA 7, HBD 2, PSA 117.86, QED 0.31
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c1
InChIKey: WDWKKZPCBHQRKS-ZVHZXABRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 483.5, ALogP 2.72, HBA 7, HBD 3, PSA 143.39, QED 0.3
Compound (SMILES): CCCCC/N=C(/C)c1c(O)oc2ccccc2c1=O
InChIKey: ZOFVQCPJAPTLEG-BOPFTXTBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.33, ALogP 3.5, HBA 4, HBD 1, PSA 62.8, QED 0.67
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2csc(-n3nc(C)cc3C(F)(F)F)n2)c1
InChIKey: OQUPXMMXORDSBV-ODCIPOBUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.39, ALogP 3.43, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): Cn1cccc1/C=N/NC(=O)CNc1ccc2ccccc2c1
InChIKey: WVNIXXVQFKJYRE-UDWIEESQSA-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 306.37, ALogP 2.74, HBA 4, HBD 2, PSA 58.42, QED 0.56
Compound (SMILES): CCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1cccc(OC)c1
InChIKey: CMBDGYNIZMELAK-NXVVXOECSA-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 354.45, ALogP 1.71, HBA 5, HBD 0, PSA 76.04, QED 0.82
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1
InChIKey: BHWJTAQOMSTWOS-GZTJUZNOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.29, ALogP 3.3, HBA 5, HBD 1, PSA 91.32, QED 0.53
Compound (SMILES): Cc1ccc(C)c(NC(=S)N/N=C2/CCCCc3ccccc32)c1
InChIKey: NWVGHEMPUOSLMU-PYCFMQQDSA-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 337.49, ALogP 4.72, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccn1
InChIKey: YYZKSEAWRHPAAL-ZYZAVJBWSA-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 337.41, ALogP 3.18, HBA 7, HBD 1, PSA 65.19, QED 0.57