lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC1=NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)C
InChIKey: QLAQTVOGKKYMAM-SRZZPIQSSA-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 380.9, ALogP 3.6, HBA 5, HBD 2, PSA 82.92, QED 0.6
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: JJETYWYLPDDYKQ-AIPJJBHZSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.33, ALogP 3.14, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1
InChIKey: UQLSPHPMYIIASW-PXLXIMEGSA-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 410.45, ALogP 3.23, HBA 6, HBD 1, PSA 94.06, QED 0.37
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2Cl)nc(NCc2ccccc2)n1
InChIKey: JCIFSCHJLFKSNT-LPYMAVHISA-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 351.84, ALogP 4.5, HBA 5, HBD 2, PSA 62.2, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)C(N)=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: JUPUCSFUGFSMQP-GIJQJNRQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.37, ALogP 1.33, HBA 5, HBD 3, PSA 113.65, QED 0.45
Compound (SMILES): CCOC(=O)C/C(C)=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIKey: MIGKLIDXTWXIPT-PXLXIMEGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.38, ALogP 3.09, HBA 6, HBD 1, PSA 105.14, QED 0.33
Compound (SMILES): COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)nc2N)cc1
InChIKey: GJHJPGBFQCLNNC-RGVLZGJSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 3.03, HBA 6, HBD 1, PSA 74.66, QED 0.73
Compound (SMILES): Cc1ccc(/C=N/NC2=NC(=O)C(CC(=O)Nc3ccccc3)S2)o1
InChIKey: JJSQBDTWBFXSGZ-VCHYOVAHSA-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 356.41, ALogP 2.54, HBA 6, HBD 2, PSA 96.06, QED 0.63
Compound (SMILES): CCOC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: GWTHRDOBDZCSLM-GZTJUZNOSA-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 307.42, ALogP 2.13, HBA 4, HBD 2, PSA 76.71, QED 0.35
Compound (SMILES): O=C(N/N=C/C=C(\O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: LVMLBGLJSXLPTC-JBOZTJCHSA-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 311.3, ALogP 2.91, HBA 5, HBD 2, PSA 104.83, QED 0.38
Compound (SMILES): COc1ccccc1/C=N/Nc1cc(C)nc2ccc(C)cc12
InChIKey: UKFVTDXLICKGEA-UDWIEESQSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 305.38, ALogP 4.31, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIKey: RKFFNBHTPIORQD-AWNIVKPZSA-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 267.67, ALogP 2.11, HBA 4, HBD 1, PSA 84.6, QED 0.51
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)c1
InChIKey: ZCLJKTQQCCGDAE-UDWIEESQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.38, ALogP 2.29, HBA 5, HBD 2, PSA 91.23, QED 0.64
Compound (SMILES): O=C(Cn1cc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)Nc1ccc(F)cc1
InChIKey: CGQUKKDMZFUTKI-VVEOGCPPSA-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 482.44, ALogP 5.2, HBA 4, HBD 2, PSA 75.49, QED 0.23
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(OC)c(O)c2)c1C#N
InChIKey: LSHQXYMXKKSCIX-ZVBGSRNCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.39, ALogP 1.65, HBA 8, HBD 2, PSA 126.06, QED 0.52
Compound (SMILES): CCCCCCCCC(=O)N/N=C/c1ccccn1
InChIKey: RTUCWUQNJZFQFF-GHRIWEEISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.37, ALogP 3.28, HBA 3, HBD 1, PSA 54.35, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: GUVPXPPVHULKJG-LUWGDHOESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.48, ALogP 4.25, HBA 5, HBD 2, PSA 74.16, QED 0.56
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2.O=S(=O)(O)O
InChIKey: DAZQRMUEASCDSE-PUZWSPMBSA-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 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIKey: BDSYBCMDCLKRGK-FCDQGJHFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.38, ALogP 2.02, HBA 6, HBD 0, PSA 92.52, QED 0.51
Compound (SMILES): C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)c1ccc(N)cc1
InChIKey: AUGHAQKWDIHKOL-SRZZPIQSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.37, ALogP 2.13, HBA 6, HBD 3, PSA 115.04, QED 0.43
Compound (SMILES): COc1cc(/C=N/S(=O)(=O)CCc2ccccc2)cc(OC)c1O
InChIKey: BBXNTQRDPXUZBG-LDADJPATSA-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 349.41, ALogP 2.4, HBA 5, HBD 1, PSA 85.19, QED 0.78
Compound (SMILES): C/C(=N/NC(=O)C1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: RJRYRUHUDNUOIX-WJDWOHSUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 3.02, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): CC(C)c1cc(C(=O)N/N=C/c2ccoc2)c(O)c(C(C)C)c1
InChIKey: UIHUDCHJXXRNET-DJKKODMXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.39, ALogP 4, HBA 4, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: GWCHQODGUMSQSG-RQZCQDPDSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.73, ALogP 3.78, HBA 5, HBD 2, PSA 104.83, QED 0.49
Compound (SMILES): COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1
InChIKey: OJCKPAKUXJKJDU-HYARGMPZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.53, ALogP 2.79, HBA 6, HBD 1, PSA 97.3, QED 0.48
Compound (SMILES): C/C(CC(=O)Nc1cccnc1)=N\NC(=O)C(C)Oc1ccc(Cl)cc1Cl
InChIKey: WRCVCFSILYNPPD-FOKLQQMPSA-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 409.27, ALogP 3.68, HBA 5, HBD 2, PSA 92.68, QED 0.54
Compound (SMILES): COc1ccc(O)c(/C=N/c2cc(C)on2)c1
InChIKey: MAAUAXGEBLCBNI-NTUHNPAUSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 232.24, ALogP 2.45, HBA 5, HBD 1, PSA 67.85, QED 0.83
Compound (SMILES): Oc1ccccc1/C=N/N1CCN(c2ccccn2)CC1
InChIKey: YGMCRQACFHLUCL-QGOAFFKASA-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 282.35, ALogP 1.94, HBA 5, HBD 1, PSA 51.96, QED 0.87
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C(\C)c3ccc(-n4ccnc4)cc3)c2)cc1
InChIKey: UAUNINAKZZRXOT-OVVQPSECSA-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 489.56, ALogP 3.84, HBA 7, HBD 2, PSA 114.68, QED 0.29
Compound (SMILES): O/N=C/c1ccc2ccccc2c1
InChIKey: VJSUSMMBIMGSHW-XYOKQWHBSA-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 171.2, ALogP 2.65, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): BrC(/C=C\c1ccccc1)=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: QEJRAQJWLWLEOF-VEYFHRDASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.36, ALogP 2.38, HBA 9, HBD 1, PSA 88, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1OC
InChIKey: QGOFMXFNTYAVTA-LICLKQGHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.38, ALogP 1.78, HBA 6, HBD 1, PSA 89.35, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(Nc2ccccc2)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1
InChIKey: HWJSXQRKMJTQQU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.41, ALogP 4.8, HBA 6, HBD 2, PSA 84.86, QED 0.53
Compound (SMILES): CC1(C)CC(=O)C(/C=N/Cc2ccccn2)=C(O)C1
InChIKey: QDNQMSGZEOGPTE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.32, ALogP 2.85, HBA 4, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/O
InChIKey: LIYOPAGSFBPNBS-IZZDOVSWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 174.2, ALogP 2.28, HBA 2, HBD 2, PSA 48.38, QED 0.39
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1/N=C/C1C(=O)CCCC1=O
InChIKey: LXODTGGVQOMFPC-SRZZPIQSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.44, ALogP 4.23, HBA 6, HBD 0, PSA 72.8, QED 0.45
Compound (SMILES): O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIKey: GMGMYJIETWLNHE-MLVDXBBYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.33, ALogP 3.09, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)CC3CCCC3)CC2)=C(O)C1
InChIKey: QPUQZVCEKOJKOC-XQNSMLJCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.54, ALogP 2.98, HBA 5, HBD 1, PSA 73.21, QED 0.71
Compound (SMILES): COc1ccc(/C=N/N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1OC
InChIKey: ALDAPEUACGMZAV-CXUHLZMHSA-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 318.33, ALogP 0.56, HBA 7, HBD 1, PSA 88.92, QED 0.64
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N/NC(=O)CC1(C)OCCCO1
InChIKey: KTXKNJZRSYWDPM-KGENOOAVSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.42, ALogP 3.23, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccco3)c2c1
InChIKey: DFMMJFJHMDPBTJ-VXLYETTFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 3.39, HBA 6, HBD 1, PSA 76.72, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: RKUBBVKEUJSYAL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.56, ALogP 3.86, HBA 7, HBD 2, PSA 76.63, QED 0.54
Compound (SMILES): C/C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)=N/NC(N)=S
InChIKey: SIDXNLUESVPAMK-NSIKDUERSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.26, ALogP 1.98, HBA 4, HBD 2, PSA 84.55, QED 0.5
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIKey: QNARWJRYSNURCJ-WOJGMQOQSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 358.38, ALogP 2.78, HBA 5, HBD 2, PSA 117.46, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)/C(=N/NC(=O)c1ccco1)CCC2
InChIKey: GCEKSWZTBFQMQD-QGOAFFKASA-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 314.34, ALogP 2.77, HBA 5, HBD 1, PSA 73.06, QED 0.88
Compound (SMILES): O=C(N/N=C\C=C\c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: HLAUOCIWPZYJNQ-LCUBDLGASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.21, ALogP 3.61, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(N)=S)cc1
InChIKey: MSXJLGPMFXKMAX-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.44, ALogP 1.93, HBA 5, HBD 2, PSA 93.78, QED 0.37
Compound (SMILES): C/C(CC(C)C)=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: GYMROSFEACVKDZ-NTEUORMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.37, ALogP 2.08, HBA 6, HBD 2, PSA 127.69, QED 0.47
Compound (SMILES): Cn1cc(Br)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)n1
InChIKey: SRJVWXOICWFAMO-AYSLTRBKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.61, ALogP 2.33, HBA 6, HBD 1, PSA 77.74, QED 0.65
Compound (SMILES): CC(/C=N/NC(=O)c1cccs1)=C\c1ccccc1
InChIKey: UZZQSMWNJQJJKG-SKZWUVKFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 270.36, ALogP 3.57, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccco3)nnn2-c2nonc2N)cc1
InChIKey: PEMULAXUBGAGBL-WSDLNYQXSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 436.43, ALogP 2.44, HBA 11, HBD 2, PSA 159.48, QED 0.31
Compound (SMILES): COC(=O)Cn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21
InChIKey: WMXMNFXGTPHTAZ-QURGRASLSA-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 478.55, ALogP 2.18, HBA 9, HBD 0, PSA 113.26, QED 0.46
Compound (SMILES): O=C(Oc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1ccco1
InChIKey: XUXSAVQSFURHKW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.5, ALogP 1.8, HBA 12, HBD 1, PSA 127.44, QED 0.23
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1SCCCS1
InChIKey: BFPOBDYFUOHZEZ-MDWZMJQESA-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 282.39, ALogP 2.04, HBA 5, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(O)n2)c(O)c1
InChIKey: SIZRILDZWSFJEO-LICLKQGHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 2.49, HBA 7, HBD 3, PSA 93.87, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)s1)c1ccccc1[N+](=O)[O-]
InChIKey: HTUWGRJXIMHWNP-VGOFMYFVSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.73, ALogP 3.07, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): CCc1nnc(S)n1/N=C/c1cccc2ccccc12
InChIKey: WKQZZWCJNCETGI-MHWRWJLKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.37, ALogP 3.16, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccncc1
InChIKey: JJRKCJKZOGFYPI-HYARGMPZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.41, ALogP 4.02, HBA 5, HBD 1, PSA 63.06, QED 0.42
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nc3ccccc3o2)cc1
InChIKey: MMXGXIVVWSANMS-GZTJUZNOSA-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 280.33, ALogP 3.34, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): COc1cccc(/C=N\n2c(C)nnc2C)c1OC
InChIKey: YGORFVBVPNWLFU-ZSOIEALJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.3, ALogP 1.79, HBA 6, HBD 0, PSA 61.53, QED 0.79
Compound (SMILES): C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)C
InChIKey: CZMCNWAOGNFFSO-LZYBPNLTSA-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 289.26, ALogP 4.06, HBA 4, HBD 1, PSA 67.53, QED 0.52
Compound (SMILES): O=C(O)c1cccc(N/N=C(\N=Nc2ccccc2)c2ccccc2)c1
InChIKey: WUJMXPZHXQXTCO-CDNKMLFNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.37, ALogP 4.94, HBA 4, HBD 2, PSA 86.41, QED 0.3
Compound (SMILES): NC(=S)N/N=C/c1cccc(/C=N/NC(N)=S)c1
InChIKey: BPBGBZSSUXXWPS-ACFHMISVSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.38, ALogP 0.02, HBA 4, HBD 4, PSA 100.82, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)cnn1C)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: CRQCRLRUZREYKY-AUEPDCJTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.71, ALogP 3.84, HBA 6, HBD 2, PSA 101.52, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2cnnc2)c1
InChIKey: FAUGLCGCOYUPKR-LFYBBSHMSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 217.19, ALogP 1.07, HBA 6, HBD 0, PSA 86.21, QED 0.44
Compound (SMILES): CCN1CCN(c2ccc(/N=C/c3ccc(O)cc3O)cc2)CC1
InChIKey: PPHKBOTUZDXUDK-XSFVSMFZSA-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 325.41, ALogP 2.99, HBA 5, HBD 2, PSA 59.3, QED 0.85
Compound (SMILES): COc1cc(/N=C/c2c(O)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: LTTOREADUZVGKO-VXLYETTFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.35, ALogP 3.65, HBA 5, HBD 2, PSA 76.07, QED 0.7
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: YWIGBFIQRUMQMD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.43, ALogP 3.15, HBA 8, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): Fc1ccccc1-c1cs/c(=N\c2cccnc2)n1CC1CCCO1
InChIKey: IDMMGLRADVKANV-QOCHGBHMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.44, ALogP 4.16, HBA 5, HBD 0, PSA 39.41, QED 0.7
Compound (SMILES): COc1ccc(/C=N/n2cnnc2SCCO)cc1OC
InChIKey: JEENNWIZYUUBPC-OVCLIPMQSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 308.36, ALogP 1.26, HBA 8, HBD 1, PSA 81.76, QED 0.61
Compound (SMILES): CC(=O)/C=C(\O)c1c(C)nn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1O
InChIKey: FBGBEFSKHLAFLM-NSIKDUERSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.39, ALogP 4.52, HBA 7, HBD 2, PSA 88.24, QED 0.49
Compound (SMILES): Cc1ccc(SCCC(=O)N/N=C/c2ccncc2)cc1
InChIKey: GMNJBOKDBYNXAK-LDADJPATSA-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 299.4, ALogP 3.02, HBA 4, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): CCOc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: RIALUWXWJHHGOR-OYKKKHCWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 441.48, ALogP 2.14, HBA 7, HBD 2, PSA 109.69, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)o2)c([N+](=O)[O-])c1
InChIKey: BTUHLHJLZWNEGL-QGMBQPNBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.39, ALogP 2.56, HBA 8, HBD 2, PSA 147.4, QED 0.43
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIKey: AJZBXIIATNETGK-SRZZPIQSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.3, ALogP 4.53, HBA 7, HBD 1, PSA 69.1, QED 0.38
Compound (SMILES): CCC(C)C(/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O
InChIKey: DIEXOJXCUSCRFH-MKMNVTDBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 285.3, ALogP 1.64, HBA 6, HBD 2, PSA 105.42, QED 0.59
Compound (SMILES): Cc1ccc(/C=N\n2c(S)nnc2-c2ccccc2)s1
InChIKey: VDISWKWPFNKYQH-DHDCSXOGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccc2nccnc12)c1ccccc1O
InChIKey: WXGUAYSHGZVODU-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 292.3, ALogP 2.1, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCc1ccco1
InChIKey: LQMIOGNVEYALRB-QDTGDTQYSA-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 480.46, ALogP 2.01, HBA 7, HBD 1, PSA 90.54, QED 0.52
Compound (SMILES): FCCCOc1ccc(/C=N/OCc2ccc(Cl)cc2)cc1
InChIKey: OLBVCHDCBUWBKA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.78, ALogP 4.63, HBA 3, HBD 0, PSA 30.82, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccs3)c2Cl)cc1
InChIKey: LAUNNSAPDPORKR-VXLYETTFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.85, ALogP 3.97, HBA 5, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): Clc1ccc(CO/N=C/c2cccs2)cc1
InChIKey: OKSGMZQWTNDHBM-RIYZIHGNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.74, ALogP 3.95, HBA 3, HBD 0, PSA 21.59, QED 0.6
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1OC
InChIKey: LZUZUJJQXOOJDA-OGLMXYFKSA-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 449.51, ALogP 5.55, HBA 7, HBD 1, PSA 73.56, QED 0.26
Compound (SMILES): COc1ccc(OC)c(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)c1
InChIKey: ZQFGRECUENBWLO-GIJQJNRQSA-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 370.44, ALogP 2.35, HBA 8, HBD 2, PSA 90.21, QED 0.53
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Br)o1)c1ccc(C)o1
InChIKey: IWISWLHQZABILK-ZSOIEALJSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 311.14, ALogP 3.1, HBA 4, HBD 1, PSA 67.74, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)OC(C)(C)C)cc1
InChIKey: REVNKPWSAVELMP-SFQUDFHCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.4, ALogP 3.39, HBA 4, HBD 1, PSA 53.93, QED 0.67
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Cc1cc(O)[nH]n1
InChIKey: DPEAHUVYCBNZFZ-WUXMJOGZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 264.31, ALogP 1.18, HBA 5, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Oc1[nH]nc(-c2ccccc2)c1/C=N/c1ccc(Cl)cc1
InChIKey: BLTRLSFNFWTJQS-VCHYOVAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.75, ALogP 4.19, HBA 3, HBD 2, PSA 61.27, QED 0.71
Compound (SMILES): Cc1ccc(/C=c2/sc3nnc(-c4ccccc4Cl)n3c2=O)o1
InChIKey: ZNWOMYOAOGOZGQ-MDWZMJQESA-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 343.8, ALogP 2.92, HBA 6, HBD 0, PSA 60.4, QED 0.56
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Cn2cccn2)o1)c1cccc(NC(=O)c2ccncc2)c1
InChIKey: CXGXZBZBBHFFCF-YUMHPJSZSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 428.45, ALogP 3.33, HBA 7, HBD 2, PSA 114.41, QED 0.35
Compound (SMILES): O=C(COc1ccccc1F)N/N=C1\CCCc2ccccc21
InChIKey: JSXXIYSPRNQSGY-CAPFRKAQSA-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 312.34, ALogP 3.06, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): CC(/C=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIKey: YDKUWDQBQNEKAB-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 390.53, ALogP 3.01, HBA 4, HBD 2, PSA 73.8, QED 0.45