lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCC/C(=N/NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIKey: QWOFAFGNUXSHMT-LGMDPLHJSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 383.5, ALogP 1.76, HBA 6, HBD 1, PSA 95.91, QED 0.8
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1
InChIKey: ZIHLWYLAJLXAPR-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.94, ALogP 4.73, HBA 7, HBD 1, PSA 85.31, QED 0.25
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]cnc3c4ccccc4nc2-3)c(OC)c1OC
InChIKey: ZLUJVMCEUXMGPM-AUEPDCJTSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.4, ALogP 3.53, HBA 7, HBD 2, PSA 93.65, QED 0.39
Compound (SMILES): CCOc1cc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)cc(Br)c1O
InChIKey: MWRJJIZBRICWQS-VXLYETTFSA-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 410.27, ALogP 3.14, HBA 5, HBD 2, PSA 91.23, QED 0.59
Compound (SMILES): C=CCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cc(Br)ccc1F
InChIKey: IBTQZLYELXCGOQ-FYWRMAATSA-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 393.22, ALogP 3.85, HBA 6, HBD 1, PSA 72.53, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)Nc1ccccc1C
InChIKey: SSPNMTUZBSDUBV-ZVBGSRNCSA-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 435.28, ALogP 2.79, HBA 5, HBD 3, PSA 115.04, QED 0.46
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIKey: DDXYTIBHNLIZKR-SKLSXVDLSA-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 393.44, ALogP 3.8, HBA 7, HBD 1, PSA 77.98, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc3ccccc3o2)cc1
InChIKey: OTFSSODKJATZQV-OQLLNIDSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.26, ALogP 3.18, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): CO/N=C(\CS(=O)(=O)Cc1ccc(OC)cc1)c1ccc(Cl)cc1
InChIKey: DABANPLIKWMFPM-HTXNQAPBSA-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 367.85, ALogP 3.31, HBA 5, HBD 0, PSA 64.96, QED 0.56
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/CC2CCCO2)cc1
InChIKey: HRCFXACQACUADC-OEAKJJBVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.44, ALogP 3.76, HBA 8, HBD 1, PSA 112.01, QED 0.35
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2OCc2ccccc2Cl)n1
InChIKey: USFRPEBGTWEWGP-ZMOGYAJESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.9, ALogP 4.5, HBA 7, HBD 0, PSA 70.12, QED 0.43
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1
InChIKey: CNOXGCCSMVYXIU-FYJGNVAPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.35, ALogP 2.61, HBA 9, HBD 2, PSA 99, QED 0.52
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccc2c(c1)OCCO2
InChIKey: LPOCZFVTYRYNLJ-OQLLNIDSSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.37, ALogP 1.67, HBA 4, HBD 2, PSA 54.88, QED 0.5
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(/C=N/O)nc1
InChIKey: RFZIVXVNTFDMOQ-RQZCQDPDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.26, ALogP 1.21, HBA 5, HBD 2, PSA 87.47, QED 0.49
Compound (SMILES): CCCCC/N=C\c1c(C)nn(-c2nc3ccccc3s2)c1O
InChIKey: URKDTOYPAAPWEP-WQRHYEAKSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 328.44, ALogP 4.11, HBA 6, HBD 1, PSA 63.3, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)c1ccncc1
InChIKey: UCSKHALQODYZFK-WOJGMQOQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.4, ALogP 3, HBA 5, HBD 2, PSA 83.03, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(OC(=O)c2ccco2)cc1
InChIKey: IVPPHRQVKUJUTN-HEHNFIMWSA-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 411.41, ALogP 3.92, HBA 8, HBD 1, PSA 107.56, QED 0.45
Compound (SMILES): Cc1c2n(c3ccccc13)CC/C2=N\O
InChIKey: OYODBEQLDPAAER-JLHYYAGUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 200.24, ALogP 2.53, HBA 3, HBD 1, PSA 37.52, QED 0.51
Compound (SMILES): C/C(=N\Cc1ccco1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O
InChIKey: DKRJZKNQIJHILQ-LSHDLFTRSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.39, ALogP 4.81, HBA 7, HBD 1, PSA 76.44, QED 0.49
Compound (SMILES): O=C(/C(=N\O)n1cncn1)c1ccc(Br)cc1Br
InChIKey: ZQEHBOYABWJKBO-XNTDXEJSSA-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 373.99, ALogP 2.32, HBA 6, HBD 1, PSA 80.37, QED 0.29
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1ccc(C(C)(C)C)cc1
InChIKey: UEJACGGKDILPOI-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.4, ALogP 3.02, HBA 3, HBD 1, PSA 46.39, QED 0.68
Compound (SMILES): Cc1nn(C)c(C(=O)N/N=C/c2cccc3ccccc23)c1Cl
InChIKey: CMEOXBHEQBRSAF-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.79, ALogP 3.3, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1OC
InChIKey: JLHPXEGAJQVERF-YBFXNURJSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 323.35, ALogP 3.36, HBA 6, HBD 1, PSA 68.87, QED 0.44
Compound (SMILES): Cc1ccc(Sc2ncccc2/C=N/O)cc1
InChIKey: FIOKAAQADGLOJY-OQLLNIDSSA-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 244.32, ALogP 3.35, HBA 4, HBD 1, PSA 45.48, QED 0.51
Compound (SMILES): CC1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1
InChIKey: RIMRNXMVSDACQM-CAOOACKPSA-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 288.37, ALogP 3.32, HBA 4, HBD 1, PSA 68.59, QED 0.88
Compound (SMILES): CC(/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C\c1ccco1
InChIKey: IGJBIFXIBPENKI-KMCODNHSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.37, ALogP 0.23, HBA 9, HBD 1, PSA 116.42, QED 0.51
Compound (SMILES): CCCCNc1cc(=O)oc2ccccc12
InChIKey: YPFALCOQVSMNOG-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 217.27, ALogP 3.01, HBA 3, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc2c(ccc3ccccc32)o1
InChIKey: CQVPZKJPQNVULX-CIAFOILYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.33, ALogP 3.74, HBA 4, HBD 1, PSA 67.49, QED 0.46
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cccs3)c2)cc1
InChIKey: MCRAQCWGSQDOSK-DEDYPNTBSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.5, ALogP 3.32, HBA 6, HBD 2, PSA 96.86, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1n[nH]cc1Br
InChIKey: QQBZAPFTTITRFK-WLRTZDKTSA-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 294.11, ALogP 1.33, HBA 4, HBD 2, PSA 83.03, QED 0.66
Compound (SMILES): COc1cc(/C=N/Nc2nc(C)cc(O)n2)ccc1OC(=O)c1cccnc1
InChIKey: ATBWFZLYWKXDCY-UFFVCSGVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.38, ALogP 2.56, HBA 9, HBD 2, PSA 118.82, QED 0.29
Compound (SMILES): COc1cc(/C=N/N(C)C)cc(Br)c1O.O=P(O)(O)O
InChIKey: KBXDVZFZESIWRG-WXIWBVQFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.13, ALogP 2.06, HBA 4, HBD 1, PSA 45.06, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)/N=c2\sccn2C)c1[N+](=O)[O-]
InChIKey: YTHYTPGVHVCBTE-SEYXRHQNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.31, ALogP 2.04, HBA 5, HBD 0, PSA 77.5, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3)[nH]n2)o1
InChIKey: VRSTVWIVRJEDEL-LICLKQGHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.31, ALogP 2.74, HBA 4, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1ccc(N)cc1
InChIKey: BAEFQJZFLUBSRK-VXLYETTFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.34, ALogP 2.82, HBA 3, HBD 3, PSA 83.27, QED 0.39
Compound (SMILES): CCC(Cc1ccccc1)NC(=O)C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1
InChIKey: OVATYRKVUDLGID-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.58, ALogP 3.24, HBA 5, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): C/C(=N\Nc1cc(N2CCOCC2)ncn1)c1ccccc1
InChIKey: UWBGUKYPCRAWGE-CPNJWEJPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.36, ALogP 2.15, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1
InChIKey: AEBRISHMYAJCFN-ZVHZXABRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.44, ALogP 3.63, HBA 7, HBD 2, PSA 132.16, QED 0.31
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: FTSQGEWZFGNMEQ-CXUHLZMHSA-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 283.36, ALogP 4.16, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(=O)/C=C(\O)c2cc(OC)ccc2OC)c1
InChIKey: LOFOBAYNJZEHOX-WJDWOHSUSA-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 387.39, ALogP 2.83, HBA 7, HBD 2, PSA 103.32, QED 0.41
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)cc1O
InChIKey: LXJSPKUGVCEPPS-FSJBWODESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.51, ALogP 3.86, HBA 7, HBD 2, PSA 96.7, QED 0.26
Compound (SMILES): CCCCCCCC(=O)N/N=C(\C)c1ccc(N)cc1
InChIKey: KKJSIBBWODGPFJ-QGOAFFKASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.4, ALogP 3.47, HBA 3, HBD 2, PSA 67.48, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)CCNc1nnc(O)nc1O
InChIKey: CZOVVPPXVGHHKS-AWQFTUOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.83, ALogP 1.38, HBA 10, HBD 4, PSA 150.44, QED 0.33
Compound (SMILES): Oc1c(/C=N/Cc2cccnc2)c(C(F)(F)F)nn1-c1nc2ccccc2s1
InChIKey: OJKXXEATAGCYEZ-AUEPDCJTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.39, ALogP 4.22, HBA 7, HBD 1, PSA 76.19, QED 0.52
Compound (SMILES): CC1(C)CCC(=O)C=C1Nc1ccc(F)c(Cl)c1
InChIKey: UJTMRWGFAMDHQD-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 267.73, ALogP 4.16, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1ccccc1/C=N/NC(=O)c1sccc1C
InChIKey: FVHSLMNLIWDGMY-OQLLNIDSSA-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 258.35, ALogP 3.13, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CC(=C/c1ccccc1)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XWWGCOKYCHJQCX-HPBPSMLHSA-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 409.49, ALogP 2.05, HBA 9, HBD 1, PSA 88, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)c1
InChIKey: NBDFCTWILRCDQF-YBFXNURJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.77, ALogP 4.15, HBA 6, HBD 1, PSA 93.31, QED 0.32
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2sc3c(c2C#N)CCCC3)C(=O)N1C
InChIKey: GZDXQLGJOMHQAV-VLGSPTGOSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 362.48, ALogP 2.39, HBA 6, HBD 1, PSA 85.56, QED 0.89
Compound (SMILES): COc1ccc(N2/C(=N/C(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1Cl
InChIKey: FKEMSVVLGAYSFN-VLGSPTGOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 400.91, ALogP 2.36, HBA 5, HBD 0, PSA 76.04, QED 0.77
Compound (SMILES): CCc1c(C(=O)N/N=C/c2ccsc2)csc1C
InChIKey: VNXQQDUROPYVIW-MKMNVTDBSA-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 278.4, ALogP 3.44, HBA 4, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)COc1ccc(C)c(C)c1
InChIKey: GWBMSZQBAITKJR-MNUZTDEHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.37, ALogP 3.48, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(C)CC1
InChIKey: KAXDVQNOXGRPQB-XMHGGMMESA-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 359.26, ALogP 2.53, HBA 5, HBD 1, PSA 57.17, QED 0.39
Compound (SMILES): Cc1nn(-c2ccccc2)cc1/C=N/NC(=O)c1cccs1
InChIKey: GGNQKKYCIYZFTO-LICLKQGHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.38, ALogP 3.01, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): COC(=O)C(O)(c1ccc(/N=C/c2ccccc2O)c(C)c1)C(F)(F)F
InChIKey: BUFOEPKGQDRIRP-LSHDLFTRSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 367.32, ALogP 3.37, HBA 5, HBD 2, PSA 79.12, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(/C(C)=N/OC(=O)c2ccc(Cl)cc2)on1
InChIKey: FDFURSKYOVHLLH-RQZCQDPDSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.73, ALogP 3.09, HBA 7, HBD 0, PSA 90.99, QED 0.36
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(N)cc1
InChIKey: LYFFIFREZKAHKB-QRQIAZFYSA-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 379.47, ALogP 5.23, HBA 5, HBD 2, PSA 76.19, QED 0.28
Compound (SMILES): CC(C)NC(=S)N/N=C/C1=CCC2CC1C2(C)C
InChIKey: CFIYJXLBYHAXKF-OVCLIPMQSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 48982.46 nM (pChEMBL 4.309999942779541)
Descriptors: MW 265.43, ALogP 2.84, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1
InChIKey: SSPKLOFTNFMKQG-QOYUCDMASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.51, ALogP 4.78, HBA 7, HBD 2, PSA 98.58, QED 0.32
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1COc1ccc(F)cc1
InChIKey: MOJGBFIWYZEWSN-IPPBACCNSA-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 528.5, ALogP 3.29, HBA 11, HBD 2, PSA 155.57, QED 0.21
Compound (SMILES): CC1(C(=O)N/N=C/c2ccccc2)CC1(Br)Br
InChIKey: QZIHDCRTSAFDPS-VIZOYTHASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.05, ALogP 3.03, HBA 2, HBD 1, PSA 41.46, QED 0.5
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccc(S(N)(=O)=O)cc1
InChIKey: PUCZKIBAWVZZHE-LNVKXUELSA-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 460.58, ALogP 2.93, HBA 6, HBD 2, PSA 121.93, QED 0.69
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: PFUIZHAZQWAOBU-ATJXCDBQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.02, ALogP 3.52, HBA 8, HBD 1, PSA 120.82, QED 0.41
Compound (SMILES): CCc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1
InChIKey: YQSAQWRQJGEWOG-YBFXNURJSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 279.34, ALogP 2.78, HBA 4, HBD 0, PSA 58.15, QED 0.81
Compound (SMILES): COc1cccc2sc(/N=C/N(C)C)nc12
InChIKey: YNTJTPGXKRNCHF-KPKJPENVSA-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 235.31, ALogP 2.53, HBA 4, HBD 0, PSA 37.72, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)NCC(=O)N/N=C/c2ccc(C)o2)cc1
InChIKey: OUMKSZBSDOBJSQ-VXLYETTFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.36, ALogP 1.41, HBA 5, HBD 2, PSA 92.93, QED 0.59
Compound (SMILES): C/C(=N/CCCNC1CCCCC1)C1=C(O)CC(C)(C)CC1=O
InChIKey: CPNQLPZARQZJHN-ZHZULCJRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.48, ALogP 3.96, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): CO/N=C(/C[S+]([O-])Cc1ccccc1Cl)c1ccc(Cl)cc1Cl
InChIKey: FLMXZANYTZJQBV-SILNSSARSA-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 390.72, ALogP 4.95, HBA 3, HBD 0, PSA 44.65, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)ccc1O
InChIKey: ZSKYGIIYJFBODE-CAOOACKPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.3, ALogP 0.76, HBA 6, HBD 3, PSA 113.16, QED 0.43
Compound (SMILES): CCCNC1=C(C)C(=O)CC1
InChIKey: ZIUJVMIFLNQXTJ-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 153.22, ALogP 1.62, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CCc1ccccc1/N=C1/SCC(=O)N1C
InChIKey: XTZJIJAXSOYBGD-OUKQBFOZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.32, ALogP 2.44, HBA 3, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COC(=O)C1C/C(=N/NS(=O)(=O)c2ccc(C)cc2)CS1
InChIKey: VGKIKKAUAYTEOT-UVTDQMKNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.42, ALogP 1.31, HBA 6, HBD 1, PSA 84.83, QED 0.67
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1F)c1cccs1
InChIKey: KZHKTDMMHHLVCE-OVCLIPMQSA-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 252.29, ALogP 3.86, HBA 3, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): COc1cccc(C(=O)N/N=C(/CCC(=O)O)c2ccccc2)c1
InChIKey: TXVICVKZBCGZMF-MNDPQUGUSA-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 326.35, ALogP 2.69, HBA 4, HBD 2, PSA 87.99, QED 0.6
Compound (SMILES): C/C(=N/NC(=O)c1cn(-c2cccc(C)n2)cn1)c1ccc(C)cc1
InChIKey: FKAPDOSZPPISFV-JCMHNJIXSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.4, ALogP 3.04, HBA 5, HBD 1, PSA 72.17, QED 0.59
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: QRAQYDXSGSMJIT-BRJLIKDPSA-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 387.45, ALogP 2.83, HBA 7, HBD 2, PSA 111.08, QED 0.51
Compound (SMILES): O=C(O/N=C(/c1ccccc1)c1ccncc1)c1cccc(F)c1
InChIKey: XMEJHAKJYTYCND-PYCFMQQDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.32, ALogP 3.83, HBA 4, HBD 0, PSA 51.55, QED 0.42
Compound (SMILES): CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)C1
InChIKey: LOPQMYNIYAHLEF-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 404.56, ALogP 3, HBA 4, HBD 2, PSA 47.61, QED 0.74
Compound (SMILES): C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: PZOIITKXNSPDLC-PCLIKHOPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.44, ALogP 4.95, HBA 7, HBD 1, PSA 106.2, QED 0.27
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N\c1ccc(Cl)cc1
InChIKey: BQFSPZWMEVVSOB-MMMFIMJISA-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 369.83, ALogP 3.9, HBA 4, HBD 1, PSA 61.77, QED 0.78
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(C)nc2)c1O
InChIKey: VDATZBGSCQQICH-CAOOACKPSA-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 330.3, ALogP 1.78, HBA 7, HBD 2, PSA 126.95, QED 0.49
Compound (SMILES): C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1
InChIKey: UDWRJSSBFBSTOO-GLBDIXCZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.33, ALogP 4.57, HBA 2, HBD 1, PSA 24.39, QED 0.61
Compound (SMILES): Cc1ccc(/N=C/C2=C(O)CCCC2)c(C)c1
InChIKey: WDSWKOQBNNPOOZ-MHWRWJLKSA-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 229.32, ALogP 4.39, HBA 2, HBD 1, PSA 32.59, QED 0.75
Compound (SMILES): S=C(N/N=C/c1ccc(Cl)cc1)N1CCOCC1
InChIKey: MNHGSIUSDLWUBY-NTEUORMPSA-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 283.78, ALogP 1.88, HBA 3, HBD 1, PSA 36.86, QED 0.51
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)ccc21
InChIKey: JDKJKELRAGWSJZ-FRKPEAEDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.38, ALogP 0.27, HBA 8, HBD 2, PSA 118.05, QED 0.6
Compound (SMILES): COC(=O)N/N=C/c1ccc(OCCSc2ccc(Cl)cc2)c(OC)c1
InChIKey: TWKOYTVMMOZMMF-UDWIEESQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.88, ALogP 4.21, HBA 6, HBD 1, PSA 69.15, QED 0.31
Compound (SMILES): CS(=O)(=O)N(CC(=O)N/N=C/c1cccs1)c1cccc(Cl)c1Cl
InChIKey: ZHKLRMPAMKGNCM-CAOOACKPSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.32, ALogP 2.97, HBA 5, HBD 1, PSA 78.84, QED 0.59
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(C(C)(C)C)cc1
InChIKey: XZLUIHDURLKKNN-MHWRWJLKSA-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 263.41, ALogP 2.8, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): C/C(=N\NC(N)=O)c1ccc(-n2ccnc2)cc1
InChIKey: UMGKWSJBEGLAQO-OQLLNIDSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.27, ALogP 1.26, HBA 4, HBD 2, PSA 85.3, QED 0.63
Compound (SMILES): CC(C)(C)/C(O)=C\C(=N)/C=C/c1ccccc1
InChIKey: PLBMIKOKZIVIMR-NKEVBBODSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 229.32, ALogP 4.21, HBA 2, HBD 2, PSA 44.08, QED 0.59
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1
InChIKey: NKWVRMJKYGSHGZ-GIJQJNRQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.44, ALogP 2.29, HBA 7, HBD 1, PSA 84.54, QED 0.43
Compound (SMILES): COc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1COc1ccccc1[N+](=O)[O-]
InChIKey: SAWTYOQXLPBJAJ-QRVIBDJDSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 520.36, ALogP 4.26, HBA 7, HBD 1, PSA 120.13, QED 0.26
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccccn2)ccc1O
InChIKey: IGVAWMVHQNCPLH-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.37, ALogP 2.04, HBA 6, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)C(c3ccccc3)(c3ccccc3)S2)cc1
InChIKey: HRACBZCQMSEVMJ-LFVJCYFKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.49, ALogP 4.19, HBA 5, HBD 1, PSA 63.05, QED 0.51