lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccccc3)c2=O)n(-c2ccccc2)n1
InChIKey: MBZINFISJNLCQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.39, ALogP 3.64, HBA 4, HBD 1, PSA 55.61, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIKey: PVDRTWQENMSXKL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.49, ALogP 4.84, HBA 6, HBD 3, PSA 96.07, QED 0.33
Compound (SMILES): Cc1cc(=O)n(-c2ccc(O)cc2)[nH]1
InChIKey: ABTQGCZCTNOIJR-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 190.2, ALogP 1.18, HBA 3, HBD 2, PSA 58.02, QED 0.71
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2ncsc2c1
InChIKey: LMXBLONMHCPNQE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.38, ALogP 3.77, HBA 7, HBD 2, PSA 101.42, QED 0.56
Compound (SMILES): COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
InChIKey: BYYFFXHWQYMWGO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.26, ALogP 1.4, HBA 5, HBD 2, PSA 84.32, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)OCCc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: PNRJHSVXGVENLZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 336.39, ALogP 3.18, HBA 4, HBD 1, PSA 64.09, QED 0.73
Compound (SMILES): Cc1ccc(Sc2c(C)[nH]n(C(C)(C)C)c2=O)cc1
InChIKey: QJWDVKYZSLDZEF-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.4, ALogP 3.7, HBA 3, HBD 1, PSA 37.79, QED 0.91
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N
InChIKey: QTVFNUICLHWCHG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4669.79 nM (pChEMBL 5.329999923706055)
Descriptors: MW 490.39, ALogP 5.16, HBA 6, HBD 1, PSA 98.26, QED 0.42
Compound (SMILES): CC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: RAXYEQBTKGREFM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.35, ALogP 4.09, HBA 5, HBD 1, PSA 79.58, QED 0.58
Compound (SMILES): Cc1c(-c2cc(O)n(-c3ccccc3)c2O)[nH]n(-c2ccccc2)c1=O
InChIKey: NFHYOVQGDCKNMG-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 347.37, ALogP 3.34, HBA 5, HBD 3, PSA 83.18, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(=O)n(-c2ccc(Cl)cc2C)[nH]1
InChIKey: JOLBQTMTELAPGF-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 280.71, ALogP 2.3, HBA 4, HBD 1, PSA 64.09, QED 0.88
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCO2
InChIKey: MOOCVPIIYVOPOM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.32, ALogP 3.62, HBA 6, HBD 1, PSA 80.97, QED 0.75
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2Cl)[nH]1
InChIKey: OCGZNXKNMPUVEG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 208.65, ALogP 2.13, HBA 2, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): Cc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c(C)c1
InChIKey: RDMWLMHWWUHBKW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.37, ALogP 4.51, HBA 4, HBD 1, PSA 62.51, QED 0.71
Compound (SMILES): COc1cccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIKey: XSIPXSHPJSZZAP-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.34, ALogP 3.9, HBA 5, HBD 1, PSA 71.74, QED 0.74
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccccc3)c2=O)[nH]n1
InChIKey: FIEHVVWIDZDOTI-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 254.29, ALogP 2.17, HBA 3, HBD 2, PSA 66.47, QED 0.74
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cc(Cl)ccc1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: VUGBABCGXFDDSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.96, ALogP 4.8, HBA 5, HBD 3, PSA 95.81, QED 0.33
Compound (SMILES): CC(=O)N(C)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: JUCNEYVZMYFXSZ-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.39, ALogP 3.87, HBA 5, HBD 1, PSA 82.82, QED 0.73
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: KAWKOCYHRZERMG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  28660 nM (pChEMBL 4.543000221252441)
Descriptors: MW 497.51, ALogP 4.06, HBA 7, HBD 3, PSA 138.95, QED 0.24
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(Cl)c4cccnc34)c2=O)cc1
InChIKey: UXYFQRIKQIUTEH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 376.85, ALogP 4.73, HBA 4, HBD 1, PSA 63.04, QED 0.52
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1
InChIKey: YEHICOPAHZXGLD-VXLYETTFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.36, ALogP 3.04, HBA 8, HBD 2, PSA 148.46, QED 0.37
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1
InChIKey: VMZDEGFBMCPLEU-NHDPSOOVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.4, ALogP 2.22, HBA 7, HBD 2, PSA 131.62, QED 0.35
Compound (SMILES): Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1
InChIKey: QJEBTCLOCMTSJU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.31, ALogP 2.12, HBA 4, HBD 2, PSA 79.78, QED 0.78
Compound (SMILES): O=c1cc(Cc2nc3ccccc3[nH]2)[nH]n1-c1ccccc1
InChIKey: VKUQCCDWJVHHOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.33, ALogP 2.63, HBA 3, HBD 2, PSA 66.47, QED 0.61
Compound (SMILES): Cc1cccc(-n2[nH]c(C)c(/C=N/c3ccc4[nH]c(O)nc4c3)c2=O)c1
InChIKey: YKFLKXJXBLUMTF-KEBDBYFISA-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 347.38, ALogP 3.11, HBA 5, HBD 3, PSA 99.06, QED 0.5
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccnc1
InChIKey: FUDQXAFWYDLQDW-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 1.63, HBA 5, HBD 2, PSA 92.14, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc(F)c1
InChIKey: ZSOBICZDUUBZED-RGVLZGJSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.34, ALogP 2.38, HBA 4, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O
InChIKey: DGJGQOYXXUGICS-FOKLQQMPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.48, ALogP 4.42, HBA 6, HBD 1, PSA 83.17, QED 0.4
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: IMVRHBDPYILKLS-LSHDLFTRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 398.88, ALogP 4.46, HBA 6, HBD 1, PSA 83.17, QED 0.39
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc4[nH]c(O)nc4c3)c2=O)cc1C
InChIKey: DKFACVHVJYFJLK-UFFVCSGVSA-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 361.41, ALogP 3.42, HBA 5, HBD 3, PSA 99.06, QED 0.49
Compound (SMILES): Cc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
InChIKey: ROYLBVSOEBTEIM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.38, ALogP 3.41, HBA 4, HBD 2, PSA 78.83, QED 0.56
Compound (SMILES): CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cccc(F)c1
InChIKey: HHYDDWAQXKPGLS-WSDLNYQXSA-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 341.36, ALogP 4.15, HBA 3, HBD 1, PSA 50.15, QED 0.7
Compound (SMILES): Cc1[nH]n(-c2cccc3ccccc23)c(=O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: LGTJLDGTBSGKRE-YDZHTSKRSA-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 415.41, ALogP 3.3, HBA 6, HBD 2, PSA 122.39, QED 0.29
Compound (SMILES): O=c1c(/C=N/OCc2ccc(Cl)cc2Cl)c[nH]n1-c1cccc(Cl)n1
InChIKey: HFFFDZAIXDZDBP-ODCIPOBUSA-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 397.65, ALogP 4.07, HBA 5, HBD 1, PSA 72.27, QED 0.4
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/O
InChIKey: AGRBCHZPAAORSC-KPKJPENVSA-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 217.23, ALogP 1.28, HBA 4, HBD 2, PSA 70.38, QED 0.45
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIKey: UMCJZLUBGYOXLU-SSDVNMTOSA-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 378.46, ALogP 4.11, HBA 6, HBD 1, PSA 83.17, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/NC(=O)c1ccccc1
InChIKey: HPMKRENBRGUSGQ-RGVLZGJSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.25, ALogP 3, HBA 4, HBD 2, PSA 79.25, QED 0.52
Compound (SMILES): COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccccc2)cc1
InChIKey: UMSJHIYKONYNAS-PCLIKHOPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.45, ALogP 4.37, HBA 6, HBD 1, PSA 102.52, QED 0.27
Compound (SMILES): C/C(=N\CCCn1ccnc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: UWUCPBNIWKZPBG-YZSQISJMSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 442.55, ALogP 4.54, HBA 7, HBD 1, PSA 80.86, QED 0.3
Compound (SMILES): Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)C(C)C)CC1
InChIKey: TYRDPCSFZWEJDY-HYARGMPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.49, ALogP 1.6, HBA 7, HBD 1, PSA 116.84, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nncc(-c2ccccc2)n1
InChIKey: OWKKQXYVVKQSHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.4, ALogP 2.77, HBA 7, HBD 2, PSA 100.85, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)C1COc2ccccc2O1
InChIKey: LKOXGENSQWFWJU-NHDPSOOVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.39, ALogP 1.76, HBA 6, HBD 2, PSA 97.71, QED 0.53
Compound (SMILES): CCOc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
InChIKey: OQQNQLIWFHYEPM-CIAFOILYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.41, ALogP 3.5, HBA 5, HBD 2, PSA 88.06, QED 0.53
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2)s1
InChIKey: CBGIFYIBZVRNHM-FSJBWODESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 503.01, ALogP 4.09, HBA 8, HBD 2, PSA 122.1, QED 0.37
Compound (SMILES): O=c1cc(-c2ccncc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: AIFZSBHXMGFRIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.26, ALogP 2.14, HBA 5, HBD 1, PSA 93.82, QED 0.59
Compound (SMILES): C/C(=N\C1CCCC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: USDVXIYQQBUUOD-YBFXNURJSA-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 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 340.45, ALogP 3.84, HBA 5, HBD 1, PSA 63.04, QED 0.74
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1C
InChIKey: NEDOWIUCPHXIER-KEBDBYFISA-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 410.39, ALogP 3.35, HBA 8, HBD 2, PSA 148.46, QED 0.36
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: GLSRWGJULBVUTE-LPYMAVHISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 439.52, ALogP 3.48, HBA 7, HBD 2, PSA 109.21, QED 0.45
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/N3C(=O)c4cccc5cccc(c45)C3=O)c2=O)cc1
InChIKey: WOPMMEIHKMAGPH-DHRITJCHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.43, ALogP 3.57, HBA 5, HBD 1, PSA 87.53, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccccc1F
InChIKey: ANGPKHJAKPSOMV-RGVLZGJSSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.34, ALogP 2.38, HBA 4, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O
InChIKey: ZPOOQILWHVXHRV-FOKLQQMPSA-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 392.48, ALogP 4.42, HBA 6, HBD 1, PSA 83.17, QED 0.4
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: KWJRQOKTUYTEGA-JMIUGGIZSA-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 397.49, ALogP 3.3, HBA 7, HBD 2, PSA 92.14, QED 0.41
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: FZXGIJRTZMHHFI-AFUMVMLFSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 34950 nM (pChEMBL 4.460000038146973)
Descriptors: MW 464.51, ALogP 2.82, HBA 8, HBD 2, PSA 131.33, QED 0.4
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C(C)C
InChIKey: ZXPUGLDUMUINPS-CXUHLZMHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.34, ALogP 1.58, HBA 4, HBD 2, PSA 79.25, QED 0.66
Compound (SMILES): Cc1ccc2cccc(/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)c2n1
InChIKey: OKVVSJSJFPXEJA-LPYMAVHISA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.4, ALogP 4.08, HBA 4, HBD 1, PSA 63.04, QED 0.57
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1)c1cc(Cl)ccc1Cl
InChIKey: DAGLTSXJYHDYLM-UHFFFAOYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.7, ALogP 4.07, HBA 4, HBD 3, PSA 104.19, QED 0.52
Compound (SMILES): Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1
InChIKey: DGGLFHJMXJUSDG-HNNXBMFYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.38, ALogP 2.56, HBA 4, HBD 3, PSA 104.19, QED 0.61
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1cccc(Cl)c1Cl
InChIKey: AHKVRRBDQMQORX-UHFFFAOYSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculovirus infected Sf9 cells using BodipyFL labeled bradykinin as substrate incubated for 15 mins prior to substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.25, ALogP 3.42, HBA 4, HBD 3, PSA 104.19, QED 0.57
Compound (SMILES): Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: KZIZMODHIILEFL-WGOQTCKBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.5, ALogP 2.4, HBA 7, HBD 1, PSA 116.84, QED 0.32
Compound (SMILES): Cc1c(Cc2c(=O)[nH]n3c(=O)cc(C4CCOCC4)[nH]c23)cccc1C(F)(F)F
InChIKey: QTRZEWRZXOSHOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.39, ALogP 3.13, HBA 4, HBD 2, PSA 79.36, QED 0.7
Compound (SMILES): CCOc1ccccc1/N=N/c1c(C)[nH]n(C(N)=S)c1=O
InChIKey: GNIXQUTXGDLZKC-FOCLMDBBSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.36, ALogP 2.39, HBA 6, HBD 2, PSA 97.76, QED 0.67
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(C(F)(F)F)c1
InChIKey: NDNLOGFEEIBEMS-ISLYRVAYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.31, ALogP 3.01, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(Cl)c1
InChIKey: OSJDAPBFVFNIFI-CCEZHUSRSA-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 295.75, ALogP 2.65, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1c(/N=N/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]n(C(N)=S)c2=O)cccc1[N+](=O)[O-]
InChIKey: YPDHNWZMJLSASJ-FMQUCBEESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.4, ALogP 3.48, HBA 9, HBD 2, PSA 174.81, QED 0.27
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Cl)cc1Cl
InChIKey: QXURMSDLFLMXBT-FOCLMDBBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.2, ALogP 3.3, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1cccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)c1C
InChIKey: XVDUMGUVHWCGGZ-FOCLMDBBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.36, ALogP 2.61, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: GURGQBQXFIGFML-WUKNDPDISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.36, ALogP 1.95, HBA 6, HBD 3, PSA 117.63, QED 0.59
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIKey: YTANWPOSHNOSGU-CCEZHUSRSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 340.75, ALogP 2.55, HBA 7, HBD 2, PSA 131.67, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: YAGSXACUZBIQGP-ISLYRVAYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.5, ALogP 2.02, HBA 7, HBD 2, PSA 125.91, QED 0.57
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccccc1C(F)(F)F
InChIKey: QHJICCNZXUBFMC-ISLYRVAYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.31, ALogP 3.01, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1ccccc1/N=N/c1c(C)[nH]n(C(N)=S)c1=O
InChIKey: YEZMGZURKWDRIV-CCEZHUSRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.34, ALogP 2.3, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HJXHIVMJEZKFMO-ISLYRVAYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.48, ALogP 1.78, HBA 7, HBD 2, PSA 125.91, QED 0.6
Compound (SMILES): Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1C
InChIKey: RHBXXKXINVFILS-FOCLMDBBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67483 nM (pChEMBL 4.171000003814697)
Descriptors: MW 289.36, ALogP 2.61, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: FVSXAAIFPCFSGC-CCEZHUSRSA-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 275.34, ALogP 2.3, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Br)cc1
InChIKey: KMUKJMGGGCHKSR-CCEZHUSRSA-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 340.21, ALogP 2.75, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc([N+](=O)[O-])c1C
InChIKey: ODPFDBFFPIWFIX-CCEZHUSRSA-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 320.33, ALogP 2.21, HBA 7, HBD 2, PSA 131.67, QED 0.39
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cc(C(F)(F)F)ccc1Cl
InChIKey: VKXNABHNRDYYCK-VHEBQXMUSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 363.75, ALogP 3.66, HBA 5, HBD 2, PSA 88.53, QED 0.63
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=N/c1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(C(N)=S)c1=O
InChIKey: XXEYUOXFLCJITB-FMQUCBEESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.4, ALogP 3.48, HBA 9, HBD 2, PSA 174.81, QED 0.27
Compound (SMILES): CC(=O)N(C)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: DQHIXMIUPXATSX-WUKNDPDISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.39, ALogP 1.97, HBA 6, HBD 2, PSA 108.84, QED 0.66
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=N/c1c(C)[nH]n(C(N)=S)c1=O
InChIKey: KBUDHIFJPBZMIW-CCEZHUSRSA-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 = 5039 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.33, ALogP 2.21, HBA 7, HBD 2, PSA 131.67, QED 0.39
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: ATZWHNZFEADWAG-FMQUCBEESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.54, ALogP 2.56, HBA 7, HBD 2, PSA 125.91, QED 0.58
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc2ccccc2c1
InChIKey: HSKDLXQAHVYSFB-ISLYRVAYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.37, ALogP 3.15, HBA 5, HBD 2, PSA 88.53, QED 0.56
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cc(-c2ccc(Br)cc2)[nH]n1
InChIKey: KBMCQMGJQGUZHR-FMQUCBEESA-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 406.27, ALogP 3.14, HBA 6, HBD 3, PSA 117.21, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2)CC1
InChIKey: KNTDZRQKNDMTFP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 403.52, ALogP 3.24, HBA 7, HBD 1, PSA 80.76, QED 0.73
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(Cl)c2)CC1
InChIKey: DHZPVOBOBOZKRK-UHFFFAOYSA-N
Target: Thioredoxin (SINGLE PROTEIN), Homo sapiens
UniProt: P10599
Assay: Inhibition of TR (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.96, ALogP 4.96, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1cccc(N(CC2CC2)C(=O)N2CCN(c3ccccc3C)CC2)c1
InChIKey: WUFORAPUYCXWHQ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 379.5, ALogP 4.16, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)c1
InChIKey: GNWIURCZAGWVRL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.41, ALogP 4.81, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1
InChIKey: CPVWLQBQDHUDMB-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.5, ALogP 5.8, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): Cc1cccc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)n1
InChIKey: GJCZABHYBKMHNJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  17579 nM (pChEMBL 4.755000114440918)
Descriptors: MW 383.92, ALogP 4.7, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): O=C(O)c1cc(Br)c(O)c(Br)c1
InChIKey: PHWAJJWKNLWZGJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wildtype TTR (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 295.91, ALogP 2.62, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(C)cc1
InChIKey: MASCICWFVRRDOM-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 373.92, ALogP 5.66, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1
InChIKey: YBGGBHCJSAEIAS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.28, ALogP 5.59, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: GRCJLLALFPJSKP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1
InChIKey: FOSPVJDVVJYNSD-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.91, ALogP 4.2, HBA 3, HBD 0, PSA 39.68, QED 0.79