lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(-c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)cc(=O)c2c(C)oc(C)c12
InChIKey: XAENSBIRMJNONZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 474.51, ALogP 5.71, HBA 7, HBD 0, PSA 84.2, QED 0.25
Compound (SMILES): O=C(COc1ccc(Br)cc1Br)NC(=S)Nc1cccc(CO)c1
InChIKey: RCAXOGAKRIRKAQ-UHFFFAOYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 474.17, ALogP 3.6, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1
InChIKey: LNSQKTICTVMJHW-UHFFFAOYSA-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 398.85, ALogP 5.22, HBA 4, HBD 2, PSA 80.57, QED 0.6
Compound (SMILES): O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCCC(O)C1
InChIKey: ABZZSAVMAAQLMG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.38, ALogP 2.4, HBA 6, HBD 1, PSA 88.69, QED 0.77
Compound (SMILES): CC1CC/C(=C\c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIKey: VKCHMLVEDVFTTP-YPOGWSRFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.41, ALogP 4.61, HBA 5, HBD 0, PSA 53.99, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: KPVNCPNGBSWHME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.42, ALogP 3.43, HBA 6, HBD 2, PSA 97.12, QED 0.65
Compound (SMILES): COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(F)(F)F)s1
InChIKey: XAWKWTPBIJWHHC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.45, ALogP 4.01, HBA 5, HBD 0, PSA 63.68, QED 0.7
Compound (SMILES): CCOc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2)cc1
InChIKey: LZHAFSAWFPSVOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.39, ALogP 3.96, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): CCCOc1ccc(-c2nnn(CC(=O)N3CCCC(C)C3)n2)cc1
InChIKey: JTHZXXXYCMVQQJ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.43, ALogP 2.39, HBA 6, HBD 0, PSA 73.14, QED 0.81
Compound (SMILES): COc1ccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)cc1OC
InChIKey: BBWBZYBFVRVVSR-HWKANZROSA-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 326.27, ALogP 3.39, HBA 5, HBD 1, PSA 64.47, QED 0.93
Compound (SMILES): Cc1ccc(C[S+]([O-])Cc2ccc(C(=O)NC3CCCCC3)o2)cc1
InChIKey: IYVUEEXMNSPTHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.49, ALogP 4.1, HBA 3, HBD 1, PSA 65.3, QED 0.79
Compound (SMILES): CN1CCN(c2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)CC1
InChIKey: DJNILIVSIUPKPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.44, ALogP 1.27, HBA 6, HBD 1, PSA 78.43, QED 0.9
Compound (SMILES): Fc1cccc(COc2ccccc2CNc2ccccc2)c1
InChIKey: WXLHGVADSVDFPI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.37, ALogP 5.02, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2cccc(C)c2)c1C
InChIKey: VGEWCSZEAZWGNG-CXUHLZMHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.37, ALogP 3.93, HBA 3, HBD 1, PSA 73.72, QED 0.53
Compound (SMILES): CCOc1ccc(-n2nc3c(SCCN4CCCC4)nnc(C)c3c2C)cc1
InChIKey: YVEXVFVRGDSMHQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.55, ALogP 4.02, HBA 7, HBD 0, PSA 56.07, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)NCc1ccccc1
InChIKey: VJDNQQROUDYNPW-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.41, ALogP 2.73, HBA 4, HBD 2, PSA 79.9, QED 0.87
Compound (SMILES): O=C1C(=Cc2ccc(Br)o2)C(=O)c2ccccc21
InChIKey: RSYMXQPQWJUWGI-UHFFFAOYSA-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 303.11, ALogP 3.5, HBA 3, HBD 0, PSA 47.28, QED 0.6
Compound (SMILES): Cn1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(=O)n(C)c1=O
InChIKey: NUBNDNMDKOGALZ-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.46, ALogP 0.51, HBA 7, HBD 1, PSA 110.48, QED 0.8
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(O)cc2)CC1
InChIKey: QMPYROSAVMWCBZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 367.49, ALogP 4.17, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCC2(CC1)OCCO2
InChIKey: RZTDDRIIRPEXOV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.43, ALogP 3.28, HBA 5, HBD 0, PSA 64.55, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: ZKUBPEFOSUUCFE-HNNXBMFYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.88, ALogP 4.35, HBA 5, HBD 2, PSA 100.92, QED 0.45
Compound (SMILES): CN(C)c1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1
InChIKey: QSUTWAFUDBMSAA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.43, ALogP 1.77, HBA 4, HBD 1, PSA 29.95, QED 0.9
Compound (SMILES): Cn1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: WBHKPLKLHZOBRB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.37, ALogP 3.07, HBA 4, HBD 1, PSA 30.71, QED 0.79
Compound (SMILES): CC(c1ccco1)N(C(=O)C12CC3CC(CC(C)(C3)C1)C2)c1ccccn1
InChIKey: ZHZNDVBTGVLLRG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.49, ALogP 5.38, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): Cc1cc(C)c(-c2csc(NC(=O)/C=C/c3cccs3)n2)c(C)c1
InChIKey: MONSOYVLBCRDFM-VOTSOKGWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.5, ALogP 5.45, HBA 4, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): Cc1nnc2nc(-c3ccccc3)nc(-c3ccccc3)n12
InChIKey: WEIQEAJLUPRJTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.33, ALogP 3.16, HBA 5, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1cccc(F)c1
InChIKey: LTMGWXRHZPWXLV-YVLHZVERSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.41, ALogP 4.51, HBA 4, HBD 0, PSA 45.49, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(C)ccc2C)CC3)cc1
InChIKey: UKBDSJNYXQWRKS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.61, ALogP 2.51, HBA 6, HBD 0, PSA 93.22, QED 0.65
Compound (SMILES): C1OCOCO1
InChIKey: BGJSXRVXTHVRSN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 90.08, ALogP -0.08, HBA 3, HBD 0, PSA 27.69, QED 0.42
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cccs1
InChIKey: OYKHHQAWSUMKQN-MDZDMXLPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.88, ALogP 3.58, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C)c1C
InChIKey: HLKLYVVKSAXRFE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.49, ALogP 3.93, HBA 5, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CCOc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1
InChIKey: DHXLVBKBSKZPFB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.6, ALogP 3.92, HBA 6, HBD 1, PSA 88.85, QED 0.4
Compound (SMILES): COc1cc(CC(=O)OC2CCOC2=O)cc(OC)c1OC
InChIKey: NAFAWUPPHVFNCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.3, ALogP 1.11, HBA 7, HBD 0, PSA 80.29, QED 0.73
Compound (SMILES): CCOC(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: REJNKQKHFWFZNK-UHFFFAOYSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.35, ALogP 2.89, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccccc2OC)N2CCN(c3ccccc3)CC2)c1=O
InChIKey: AWFATXMIZNABEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.58, ALogP 3.43, HBA 7, HBD 1, PSA 67.17, QED 0.55
Compound (SMILES): N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)o1
InChIKey: BIYVBNPOPVSCAJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.41, ALogP 3.4, HBA 7, HBD 1, PSA 91.81, QED 0.71
Compound (SMILES): N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(N)=O
InChIKey: VIDRAZPPCGWQKU-YVMONPNESA-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 217.18, ALogP 0.99, HBA 4, HBD 1, PSA 110.02, QED 0.35
Compound (SMILES): COc1cc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc(OC)c1
InChIKey: DGFNHDDUUWDBPE-CMDGGOBGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.89, ALogP 4.19, HBA 7, HBD 1, PSA 91.68, QED 0.39
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCOCC1
InChIKey: QYVJVKVNQLIHAQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.39, ALogP 2.87, HBA 6, HBD 0, PSA 56.07, QED 0.83
Compound (SMILES): CN(Cc1cccs1)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: VDAHEMUQSNIEPG-CMDGGOBGSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 302.36, ALogP 3.33, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): COc1cccc(CSc2nc(-c3ccccc3F)nc3c2Cc2c(CO)cnc(C)c2O3)c1
InChIKey: NGXUVEATPVGACB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.55, ALogP 5.48, HBA 7, HBD 1, PSA 77.36, QED 0.26
Compound (SMILES): NC(=O)C1CCCN(Cc2ccc3ccccc3c2)C1
InChIKey: FVNDYMXSBAPSHU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.36, ALogP 2.54, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(C)(C)C1=Nn2c(nnc2-c2[nH]nc3c2CCC3)SC1
InChIKey: GIZWZZKWNAZVAX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.41, ALogP 2.51, HBA 6, HBD 1, PSA 71.75, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)cc3)ccc21
InChIKey: UARUUAMMMWDVKV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.83, ALogP 2.91, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C
InChIKey: LHXKFNAKOYJJCN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.92, ALogP 4.34, HBA 7, HBD 1, PSA 107.88, QED 0.41
Compound (SMILES): CC(CC(=O)c1cccs1)CC(=O)c1cccs1
InChIKey: DXRYURZGJQIDLW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.4, ALogP 4.29, HBA 4, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=C(CCN1C(=O)C2CC=CCC2C1=O)NC1CCCCC1
InChIKey: INLDBRIWVJVDJZ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.39, ALogP 1.78, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O=c1c2c(n3nnnc3n1Cc1ccccc1)-c1ccccc1CC21CCCC1
InChIKey: STEPKYNRQJONAV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 383.46, ALogP 3.37, HBA 6, HBD 0, PSA 65.08, QED 0.53
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2Cc1ccc(F)cc1
InChIKey: ZYJJJPAQODXOKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.39, ALogP 0.44, HBA 7, HBD 1, PSA 85.15, QED 0.72
Compound (SMILES): CC(C)c1ccc(C(C)NCCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZBTGKYKDWWHYQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.93, ALogP 4.59, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccc3Cl)c(C)o2)c1
InChIKey: YXNVMQSZIZAJIX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.93, ALogP 3.88, HBA 5, HBD 1, PSA 87.42, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(N(C)C3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: ZOXGTPAJSZQQQL-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.48, ALogP 4.14, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): O=C(Cc1ccccc1)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIKey: JQCWEJMWHPBCSF-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 3.75, HBA 5, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CN(C)/C=C(/C(=O)c1ccccc1)n1cncn1
InChIKey: GBVHLGAGVQFALP-WQLSENKSSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 242.28, ALogP 1.52, HBA 5, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): Oc1ncnc2cc(-c3ccc(Br)cc3)sc12
InChIKey: CTZPYIQFWUGOTD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.17, ALogP 3.83, HBA 4, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(=O)n(C)c1=O
InChIKey: GVYLYKGZLZGDTD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.58, ALogP 0.07, HBA 12, HBD 1, PSA 134.45, QED 0.26
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NC2CCc3ccccc32)no1
InChIKey: WVPOPICAEKZFRN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.47, ALogP 4.39, HBA 5, HBD 1, PSA 64.36, QED 0.64
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: JQUWCJPNSYGTEW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.86, ALogP 4.74, HBA 4, HBD 2, PSA 63.5, QED 0.63
Compound (SMILES): COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc2c1.Cl
InChIKey: XXCMENHKXYBUCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 544.74, ALogP 4.86, HBA 7, HBD 0, PSA 83.05, QED 0.36
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NN=C1C2CC3CC(C2)CC1C3
InChIKey: ZWZGQELIMLGPMR-FXBPSFAMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.41, ALogP 3.18, HBA 4, HBD 1, PSA 58.76, QED 0.86
Compound (SMILES): N#CCC(=O)NN=C1CCCCCCCCCCC1
InChIKey: WHVBRTLFSDWUFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.38, ALogP 3.68, HBA 3, HBD 1, PSA 65.25, QED 0.77
Compound (SMILES): Cc1occc1C(=O)N1CCCC(N2CCN(c3ccccc3F)CC2)C1
InChIKey: PIBCAHWMDACYAC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 3.15, HBA 4, HBD 0, PSA 39.93, QED 0.83
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1C1CC1
InChIKey: ISDLOHXKWWPLIF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 323.81, ALogP 2.47, HBA 6, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C(=O)NCc3cccs3)c3ccco3)CC2)cc1
InChIKey: RFYPBEAPBQCXEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.58, ALogP 2.65, HBA 7, HBD 2, PSA 87.05, QED 0.49
Compound (SMILES): CCn1cc(C(=O)NCC(=O)OC)c2cc(OC)c(OC)cc2c1=O
InChIKey: WUHLFPDHHRALDN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.36, ALogP 0.94, HBA 7, HBD 1, PSA 95.86, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(C)n1CC1CCCO1
InChIKey: MRYVIZDTGBNEKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.46, ALogP 2.5, HBA 7, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1cccc2nsnc12
InChIKey: CHBFGBZEJSKQCX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.34, ALogP 2.77, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CCOC(=O)c1cc2c3ccccc3n(CC)c2nc1N
InChIKey: RUWRGCBGNNYLCB-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 2.97, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): CCCc1cc(C(N)=O)c(NC(=O)C2CCCO2)s1
InChIKey: GLEKPBDUBXWOAQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.37, ALogP 1.92, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1
InChIKey: NHYJSKJPUUTARH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.94, ALogP 4.06, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): CN(C)Cc1cccc(Sc2ccc(Cl)cc2)c1.Cl
InChIKey: LVHPYLPOZQGYHP-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 277.82, ALogP 4.55, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCSc1nnc(NC(=O)c2ccccn2)s1
InChIKey: UMDFROBIOXQDLW-UHFFFAOYSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.35, ALogP 2.3, HBA 6, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)NCc2ccc(C)cc2)c1C
InChIKey: CWSCRFQCRQPDGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.5, ALogP 4.79, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): CCN(CC)CCN/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: HNZHMQRUVNHKHA-JQIJEIRASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.47, ALogP 1.77, HBA 5, HBD 2, PSA 81.75, QED 0.28
Compound (SMILES): O=C(CCSCc1ccccc1Cl)NCc1ccco1
InChIKey: KZIKUKBKKNBUIZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 309.82, ALogP 3.87, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)c(OC)c1
InChIKey: JTTXGKATGAXNDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.48, ALogP 2.14, HBA 6, HBD 1, PSA 97.83, QED 0.79
Compound (SMILES): COCCNc1nc(-c2cccc(OC)c2)nc2ccccc12
InChIKey: NGFFKBXZSXYGSI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: HCLVAXCQYIDKIM-UHFFFAOYSA-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 338.37, ALogP 3.31, HBA 5, HBD 2, PSA 85.25, QED 0.72
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C[S+]([O-])CC(=O)Nc1ccc2c(c1)OCO2
InChIKey: WIMIVCJZTWXEFT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 63930 nM (pChEMBL 4.190000057220459)
Descriptors: MW 499.59, ALogP 2.5, HBA 6, HBD 2, PSA 120.03, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCCC2)s1
InChIKey: OTZRLMAFJDZVRE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.92, ALogP 4.99, HBA 6, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): COc1cc(C(=O)NC(=S)NCc2ccco2)cc(OC)c1OC
InChIKey: GVEHFRJJZJPJEI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 350.4, ALogP 2.11, HBA 6, HBD 2, PSA 81.96, QED 0.77
Compound (SMILES): CCC(C)N(C(=O)COC(=O)Cc1nnc(O)c2ccccc12)C1CCS(=O)(=O)C1
InChIKey: DMZGFHTYYSGRJQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.5, ALogP 1.24, HBA 8, HBD 1, PSA 126.76, QED 0.64
Compound (SMILES): O=C1NC(=O)C2=Cc3ccc(O)cc3OC2(O)N1
InChIKey: MBCMAJKYSIFXFC-UHFFFAOYSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.19, ALogP -0.35, HBA 5, HBD 4, PSA 107.89, QED 0.5
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N1CCCCC1
InChIKey: PWNAGIFMKJXBJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.33, ALogP 3.4, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(OCCOc2ccccc2)cc1
InChIKey: OKRNNWKXVVFMKZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.44, ALogP 4.12, HBA 3, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: FYEKSLAAEXYIMA-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 465.95, ALogP 1.86, HBA 9, HBD 0, PSA 81.19, QED 0.46
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)c1cccc(C)c1
InChIKey: KAZNUNHOBZUOEI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.35, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.83