lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(N/N=C/c2cccc3ccccc23)ccc1Cl
InChIKey: MSQILXOMXFJOSP-RGVLZGJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.77, ALogP 4.64, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1
InChIKey: XEZOUYXDFXGYQV-DHRITJCHSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.45, ALogP 2.88, HBA 7, HBD 2, PSA 111.14, QED 0.4
Compound (SMILES): C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1cccc(C)c1O
InChIKey: XZJODWXCOASJHP-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.38, ALogP 2.54, HBA 5, HBD 3, PSA 103.68, QED 0.57
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2cccc(Br)c2)c1
InChIKey: FKZZCKMJBLONSL-ZMOGYAJESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.38, ALogP 5.05, HBA 4, HBD 3, PSA 82.95, QED 0.25
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(=O)N2CCCC2)cc1OC
InChIKey: DUQJXDQXCZHIBM-MHWRWJLKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.33, ALogP 0.78, HBA 5, HBD 1, PSA 80.23, QED 0.51
Compound (SMILES): Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1Br
InChIKey: DHUMZMCCYVOXHN-QGMBQPNBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.15, ALogP 4.35, HBA 6, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): CCCNC1=NC(=O)N(C)C(=O)/C1=N/O
InChIKey: UWOPLEIQIJITFN-VZUCSPMQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.21, ALogP -0.19, HBA 5, HBD 2, PSA 94.36, QED 0.49
Compound (SMILES): CNC(=S)N/N=C/c1cn(CCOc2ccccc2OC)c2ccccc12
InChIKey: AJVHCGUBAYKZNF-LPYMAVHISA-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 382.49, ALogP 3.16, HBA 5, HBD 2, PSA 59.81, QED 0.37
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)c1
InChIKey: FKVISTZYGZJAQU-WPWMEQJKSA-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 430.55, ALogP 4, HBA 5, HBD 1, PSA 58.86, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)O/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: FLRGLQFMQSVILX-MHWRWJLKSA-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 299.29, ALogP 3.49, HBA 5, HBD 1, PSA 93.83, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: YUWHFRCTVADPSY-WSDLNYQXSA-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 377.4, ALogP 2.97, HBA 5, HBD 2, PSA 100.77, QED 0.51
Compound (SMILES): Cc1c(/C=N\NC(=O)c2ccc(F)cc2)cnn1C
InChIKey: MDYBBNNUNVORBS-CHHVJCJISA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4295 nM (pChEMBL 5.369999885559082)
Descriptors: MW 260.27, ALogP 1.63, HBA 4, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc3c(c2)OCCO3)c1
InChIKey: PBABEYZMAVMBFE-BUVRLJJBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.5, ALogP 3.03, HBA 7, HBD 2, PSA 115.32, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/Cc2ccc(F)cc2)cc1
InChIKey: SSZVHFADEPSOCD-CVKSISIWSA-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 446.44, ALogP 4.92, HBA 7, HBD 1, PSA 102.78, QED 0.25
Compound (SMILES): FC(F)(F)c1ccc(/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1
InChIKey: ZLAPFEJQQLVJAI-AFUMVMLFSA-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 417.46, ALogP 5.42, HBA 5, HBD 0, PSA 37.72, QED 0.53
Compound (SMILES): C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)c1cnccn1
InChIKey: UMTBHNWBYRUQQR-HYARGMPZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.4, ALogP 2.54, HBA 5, HBD 2, PSA 96.34, QED 0.65
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccc(Br)o1
InChIKey: IWZWTEHTDRSERZ-ONNFQVAWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.14, ALogP 2.11, HBA 6, HBD 1, PSA 56.21, QED 0.68
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/C=C/c1ccco1
InChIKey: JIZSWFPNBFZAJT-JFNDZESESA-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 257.29, ALogP 1.98, HBA 4, HBD 1, PSA 59.53, QED 0.66
Compound (SMILES): C/C(=N\N1C(=O)c2ccccc2NC1c1ccccc1)c1ccccc1O
InChIKey: TXEVLGXTEJXXDR-BUVRLJJBSA-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 357.41, ALogP 4.38, HBA 4, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIKey: GYPADXXBFNZYPC-XDHOZWIPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 422.3, ALogP 4.13, HBA 5, HBD 1, PSA 84.6, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)cc1N/N=C1\CN2CCC1CC2
InChIKey: YWHFCEWLEJVQIU-KNTRCKAVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.4, ALogP 2.69, HBA 6, HBD 1, PSA 74.01, QED 0.68
Compound (SMILES): O/C(=C\c1ccc2ccccc2n1)c1ccncc1
InChIKey: CNGHOAARTMGHEY-WJDWOHSUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.29, ALogP 3.69, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21
InChIKey: GBWUJDAJZFVEBT-SAPNQHFASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.28, ALogP 2.22, HBA 4, HBD 0, PSA 58.97, QED 0.63
Compound (SMILES): CC(=C/c1ccco1)/C=N/N1CCN(c2ccccc2)CC1
InChIKey: AICSVHKDXCXLGP-UOHONPKESA-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 295.39, ALogP 3.49, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): COc1cccc2cc(/C(C)=N/NC(=O)c3ccco3)oc12
InChIKey: CPPHELGQMIKQEI-LICLKQGHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.3, ALogP 3.19, HBA 5, HBD 1, PSA 76.97, QED 0.59
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccccc1
InChIKey: XUVHXSZZCICDTF-XMHGGMMESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.72, ALogP 3.51, HBA 4, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/c2ccncc2)cc1
InChIKey: ZDCUWFOHNUDXCK-UDWIEESQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.45, ALogP 3.81, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): C/C(=N\Nc1nc(C(=O)O)cs1)c1ccccc1
InChIKey: LJXINQVACWICIW-RIYZIHGNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.31, ALogP 2.68, HBA 5, HBD 2, PSA 74.58, QED 0.66
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)c(O)c1
InChIKey: LEFKNTNPVQINPW-RQZCQDPDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.38, ALogP 2.44, HBA 8, HBD 3, PSA 92.76, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N/N=C/c2ccccc2F)c1
InChIKey: HHZJACLOUZMGEH-VCHYOVAHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.31, ALogP 2.55, HBA 3, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): C/C(=N/Nc1nc(C)c(C)s1)c1cccc([N+](=O)[O-])c1
InChIKey: JCBVBWQENIYFBM-DHDCSXOGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.35, ALogP 3.5, HBA 6, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): CS(=O)(=O)N(CC(=O)N/N=C/c1cccc2c1OCCO2)c1ccccc1Br
InChIKey: MROABWQFRMJFCI-RGVLZGJSSA-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 468.33, ALogP 2.14, HBA 6, HBD 1, PSA 97.3, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/NC(=S)Nc2ccccc2Cl)ccc1Cl
InChIKey: KVGFHVXQOJFYEL-CAOOACKPSA-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 369.23, ALogP 4.22, HBA 4, HBD 2, PSA 79.56, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc[nH]n2)cc1CSc1ccccn1
InChIKey: MZUWLSVORLNYBL-SRZZPIQSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.43, ALogP 2.87, HBA 6, HBD 2, PSA 92.26, QED 0.38
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2c(C)nn(-c3ccccc3)c2O)cc1
InChIKey: CYAXJROAUWURJM-CIAFOILYSA-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 390.47, ALogP 3.62, HBA 8, HBD 2, PSA 81.12, QED 0.41
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc2ccccc2c1O
InChIKey: NSAWECSBDKFMHX-CIAFOILYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.36, ALogP 3.45, HBA 5, HBD 1, PSA 67.48, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n2)cc1.CCO
InChIKey: VAOCUAARVDDWDL-UPEQMVKHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.58, ALogP 4.4, HBA 9, HBD 3, PSA 116.66, QED 0.25
Compound (SMILES): O=C(CNC(=O)c1ccccc1Br)N/N=C/c1cc(Br)ccc1O
InChIKey: BDVCNHRQXOCTHH-DNTJNYDQSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.11, ALogP 2.8, HBA 4, HBD 3, PSA 90.79, QED 0.48
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccccc1O
InChIKey: JHRSCHUNSHVTEG-LTGZKZEYSA-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 352.44, ALogP 2.05, HBA 5, HBD 2, PSA 68.17, QED 0.62
Compound (SMILES): O=C1N=C(N/N=C/c2cccnc2)SC1Cc1ccc(SC(F)F)cc1
InChIKey: MDZXZLAUBVXCAV-UFFVCSGVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.46, ALogP 3.56, HBA 6, HBD 1, PSA 66.71, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cccnc1
InChIKey: COOCBOGUOCCDNY-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 226.24, ALogP 1.24, HBA 4, HBD 1, PSA 67.24, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: DIVRUXPKQGLQNU-RCCKNPSSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.48, ALogP 3.21, HBA 9, HBD 1, PSA 112.68, QED 0.44
Compound (SMILES): Clc1cccc(N/N=C/c2ccc(N3CCOCC3)s2)c1
InChIKey: WERBWWDCJCBAOD-GZTJUZNOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.83, ALogP 3.68, HBA 5, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): COc1ccccc1/C=C/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIKey: YDFGHELXEJKWAC-QTVPBASASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.51, ALogP 4.67, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): Cc1oc(/N=C/c2cccc3ccccc23)c(C#N)c1C
InChIKey: UOEUUHPTGBEJBY-RGVLZGJSSA-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 274.32, ALogP 4.67, HBA 3, HBD 0, PSA 49.29, QED 0.64
Compound (SMILES): N#CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12
InChIKey: LWJBKMKWGBUUMS-UDWIEESQSA-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 287.32, ALogP 3.36, HBA 3, HBD 1, PSA 65.25, QED 0.46
Compound (SMILES): Cc1ccccc1NC(C)C(=O)N/N=C/c1ccccc1OCc1cccc(Br)c1
InChIKey: GLMVTVQTPRBKPQ-CVKSISIWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 466.38, ALogP 5.29, HBA 4, HBD 2, PSA 62.72, QED 0.35
Compound (SMILES): COc1ccc(OC)c2c1s/c(=N\C(=O)c1ccco1)n2C
InChIKey: GSJKLQPKAFBFEM-NXVVXOECSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.35, ALogP 2.59, HBA 6, HBD 0, PSA 65.96, QED 0.74
Compound (SMILES): Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccccc1F
InChIKey: UORFQVMIRNYDGD-DEDYPNTBSA-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 314.41, ALogP 2.81, HBA 4, HBD 0, PSA 23.77, QED 0.81
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(Br)cc1
InChIKey: SLNQPEBMNYFHSG-VXLYETTFSA-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 342.2, ALogP 3.69, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2cnnc2)cc1OC
InChIKey: GZMLPPMEXOFJTH-FOKLQQMPSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.4, ALogP 3.03, HBA 8, HBD 0, PSA 79.35, QED 0.48
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/c1cccs1
InChIKey: GZCOWJQRMYQVQO-LZYBPNLTSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 29940 nM (pChEMBL 4.52400016784668)
Descriptors: MW 284.34, ALogP 2.25, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccnc3)c3ccccc3n2)c(OCC)c1
InChIKey: HWQUGDSCEOXIRB-UXHLAJHPSA-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 454.53, ALogP 5.25, HBA 6, HBD 1, PSA 85.7, QED 0.29
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc2c(cc1Br)OCO2
InChIKey: JEQXPFUFYHYAEA-ZVBGSRNCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.24, ALogP 3.91, HBA 6, HBD 1, PSA 85.95, QED 0.5
Compound (SMILES): NC(=S)N/N=C/c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIKey: WSYQKUDHDNWNRD-DJKKODMXSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.84, ALogP 2.75, HBA 5, HBD 2, PSA 81.12, QED 0.43
Compound (SMILES): COc1ccccc1/C=C\C=N\NC(=O)c1ccco1
InChIKey: XGWZJYHANXKEAW-VKZSLHGGSA-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 270.29, ALogP 2.72, HBA 4, HBD 1, PSA 63.83, QED 0.67
Compound (SMILES): COc1cc(C(=O)/N=c2\sc3ccccc3n2C)cc(OC)c1OC
InChIKey: ZQTAFLWONMGCNQ-HNENSFHCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.42, ALogP 3.01, HBA 6, HBD 0, PSA 62.05, QED 0.72
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1ccccc1)N/N=C/c1ccco1
InChIKey: GDZNGVJTVIEIDQ-LPYMAVHISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.47, ALogP 3.92, HBA 6, HBD 1, PSA 72.42, QED 0.29
Compound (SMILES): C=CCN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: LGYLWMTVHRSFIN-BSYVCWPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.54, ALogP 2.48, HBA 6, HBD 2, PSA 121.93, QED 0.64
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=N/O)cc2)cc1
InChIKey: AASRCAVLTYZUNY-LICLKQGHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.3, ALogP 2.86, HBA 5, HBD 1, PSA 68.12, QED 0.4
Compound (SMILES): CCCCn1c(/N=C/c2cc(OC)ccc2O)nc2ccccc21
InChIKey: NQBLRTCYDCGDIM-DEDYPNTBSA-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 323.4, ALogP 4.3, HBA 5, HBD 1, PSA 59.64, QED 0.69
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1ccccc1
InChIKey: KOBUXAQDZSROAT-MHWRWJLKSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67530 nM (pChEMBL 4.171000003814697)
Descriptors: MW 236.27, ALogP 3.62, HBA 2, HBD 2, PSA 48.38, QED 0.66
Compound (SMILES): COC(=O)C1C(=O)C=C(O)CC1C
InChIKey: LERVJUHEEFGWMW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 184.19, ALogP 0.83, HBA 4, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1cccs1
InChIKey: HOAXLZMYGLDFGG-FYJGNVAPSA-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 433.94, ALogP 4.36, HBA 5, HBD 2, PSA 87.63, QED 0.45
Compound (SMILES): Oc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1
InChIKey: HGMCYWGOKQCRQD-OMCISZLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.13, ALogP 3.54, HBA 4, HBD 2, PSA 57.51, QED 0.67
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(O)c3ccccc3n2)cc1
InChIKey: KIEYJTXJLRUFBJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.29, ALogP 2.49, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): Cc1ccsc1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: HEENLJYXDYUHAF-RIYZIHGNSA-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 260.32, ALogP 3.2, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIKey: WWIODQCZVWJPED-NYYWCZLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.69, ALogP 1.42, HBA 4, HBD 2, PSA 93.55, QED 0.37
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C/c2ccc(Br)cc2)n1
InChIKey: XMLCWQGHCCGGKQ-GIJQJNRQSA-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 364.25, ALogP 2.94, HBA 7, HBD 3, PSA 87.12, QED 0.52
Compound (SMILES): C/C(CC(=O)Nc1cc(C)cc(C)c1)=N\NC(=O)c1ccccn1
InChIKey: KFJAUTYBWLLJMX-KGENOOAVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 2.83, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C/C(=N/NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIKey: PWODBHCLBAVADC-RGEXLXHISA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.55, ALogP 2.4, HBA 6, HBD 1, PSA 95.91, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: CDVGDFCTSDMNJN-SFQUDFHCSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.4, ALogP 2.87, HBA 3, HBD 0, PSA 49.74, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1
InChIKey: SKUFHMTWCCQOFP-GZTJUZNOSA-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 372.39, ALogP 2.02, HBA 10, HBD 1, PSA 125.82, QED 0.46
Compound (SMILES): C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: KIDAEXINJGUKKO-MHWRWJLKSA-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 376.33, ALogP 1.58, HBA 9, HBD 1, PSA 154.79, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1cc[nH]n1
InChIKey: NJWXAPPNIHKJNO-GIJQJNRQSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 328.76, ALogP 2.32, HBA 5, HBD 2, PSA 87.96, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1nc(C)cc(C)n1)c1ccccc1
InChIKey: XAKZHPBNDQBHSV-LDADJPATSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.32, ALogP 2.25, HBA 4, HBD 1, PSA 67.24, QED 0.69
Compound (SMILES): CC(/C=N/NC(=O)Cc1cccn1C)=C\c1ccco1
InChIKey: MPVMJLIGSOLTPH-WBJPGKSWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.32, ALogP 2.37, HBA 4, HBD 1, PSA 59.53, QED 0.67
Compound (SMILES): CC1=C/C(=N\NC2=NC(=O)C(CC(=O)Nc3ccccc3F)S2)CC(C)(C)C1
InChIKey: MVGNAKQRMLHXJX-ZMOGYAJESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.5, ALogP 3.86, HBA 5, HBD 2, PSA 82.92, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(/N=C\c2ccc(C)o2)CC1
InChIKey: MUTUTOHYENDNAB-AQTBWJFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.37, ALogP 2.75, HBA 5, HBD 0, PSA 41.21, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: HMJRARSIBSVSPK-GRKKMJAJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.84, ALogP 4.34, HBA 7, HBD 1, PSA 86.21, QED 0.31
Compound (SMILES): COc1ccc(/C=N/NC(=O)/C(O)=C\C2=NC3(CCCC3)Cc3ccccc32)cc1
InChIKey: ZARBHRJRVDLIRO-IEWXFJLUSA-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 403.48, ALogP 3.95, HBA 5, HBD 2, PSA 83.28, QED 0.34
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)ccc1O
InChIKey: CVJAEQNQXXNCHG-ZBKNUEDVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 433.81, ALogP 2.87, HBA 9, HBD 2, PSA 145.02, QED 0.33
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/C(C)=C\c2ccco2)nnn1-c1nonc1N
InChIKey: QZAKIHCFBWFSFX-LJWIEMNISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.5, ALogP 2.27, HBA 11, HBD 2, PSA 153.49, QED 0.34
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2cc3c(OC)cc(OC)cc3[nH]2)cc1OC
InChIKey: OOJGLNDPAHXCDX-WSDLNYQXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.43, ALogP 3.36, HBA 6, HBD 2, PSA 94.17, QED 0.45
Compound (SMILES): O/N=C(\c1ccc2c(c1)OCCO2)C1CCCCC1
InChIKey: JWZDVHOHVLYPHU-NXVVXOECSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 25090.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.32, ALogP 3.22, HBA 4, HBD 1, PSA 51.05, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nncc3ccccc23)cc1
InChIKey: CQEPAPNDTBMXHG-WOJGMQOQSA-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 291.36, ALogP 3.14, HBA 5, HBD 1, PSA 53.41, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c1
InChIKey: OGEGDFFXYOXCRF-CIAFOILYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.27, ALogP 4.05, HBA 5, HBD 0, PSA 61.98, QED 0.44
Compound (SMILES): O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccccn1
InChIKey: CMXHTEVXWDIRIQ-CGZFJWOTSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.73, ALogP 3.08, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): C/C(CCC(C)C)=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: YJBNWXJOWIJDEI-NTCAYCPXSA-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 327.41, ALogP 2.99, HBA 5, HBD 1, PSA 101.67, QED 0.47
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccccn2)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIKey: YISPHKQSBMXKBB-CIAFOILYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.38, ALogP 3.16, HBA 6, HBD 1, PSA 102.42, QED 0.43
Compound (SMILES): O=C(C[n+]1ccccc1)N/N=C/c1ccco1.[Cl-]
InChIKey: HNYJGKVOUBTUJD-KJEVSKRMSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 230.25, ALogP 0.72, HBA 3, HBD 1, PSA 58.48, QED 0.48
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1cccc(OC(F)(F)C(F)F)c1
InChIKey: CLXAWVRIGWFTGS-AWQFTUOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.28, ALogP 3.03, HBA 4, HBD 1, PSA 55.62, QED 0.5
Compound (SMILES): N#Cc1c(/N=C/c2ccccc2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: JXPPWINEUSTLGB-YZSQISJMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.41, ALogP 6.24, HBA 3, HBD 0, PSA 49.29, QED 0.41
Compound (SMILES): O=C1NC(=O)/C(=C/c2c(O)ccc3ccccc23)N1
InChIKey: BCCDBDKOOIMJAC-XFFZJAGNSA-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 254.25, ALogP 1.73, HBA 3, HBD 3, PSA 78.43, QED 0.54