lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1
InChIKey: CXYPRHQHFXYWJE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.44, ALogP 3.14, HBA 5, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): OC(CSc1ccccc1Cl)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: JBGNGFJSYNQYML-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 380.92, ALogP 3.75, HBA 4, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(/C=C(/C#N)S(=O)(=O)c3ccccc3)c2c1
InChIKey: TXDZUWYZMUYKEZ-SXGWCWSVSA-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 338.39, ALogP 3.51, HBA 4, HBD 1, PSA 82.95, QED 0.74
Compound (SMILES): Cc1ccccc1N=Nc1c(N)n[nH]c1N
InChIKey: BHSCLHDQTNDXDV-UHFFFAOYSA-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 = 5717 nM (pChEMBL 5.239999771118164)
Descriptors: MW 216.25, ALogP 2.3, HBA 5, HBD 3, PSA 105.44, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nc(C)c2cccc(C)c2n1
InChIKey: IRYOFRAXAIMIPP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.36, ALogP 2.9, HBA 5, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)=N/C(=C/c1ccc(OC)cc1)C=2O
InChIKey: BSQMLNYPJVJKJJ-LDADJPATSA-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 447.45, ALogP 0.58, HBA 9, HBD 1, PSA 112.12, QED 0.55
Compound (SMILES): N#CC(C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCCCC1
InChIKey: VKHLNGZODADABB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.48, ALogP 4.1, HBA 6, HBD 0, PSA 79.11, QED 0.75
Compound (SMILES): O=C1c2nc3cc(-c4ccco4)nn3c(O)c2CN1Cc1ccccc1
InChIKey: RYFYCRYLRRRMAD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.35, ALogP 2.85, HBA 6, HBD 1, PSA 83.87, QED 0.62
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl
InChIKey: FTEDMEJEEMGEJB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.78, ALogP 4.4, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1cccc2ccccc12
InChIKey: CWJAURMBDVJPGM-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 447.56, ALogP 5.09, HBA 6, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): COc1ccccc1C1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1
InChIKey: DFAXAMOBJKXAFS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.59, ALogP 3.61, HBA 6, HBD 1, PSA 105.14, QED 0.55
Compound (SMILES): CC1(C)CC(O)C(C)(C)N1O
InChIKey: SVZMHHSIOBTAHI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 159.23, ALogP 1, HBA 3, HBD 2, PSA 43.7, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccccc2Cl)n(-c2nc3ccccc3[nH]2)n1
InChIKey: HJIXQZIYUSYFJA-ZHACJKMWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.84, ALogP 4.36, HBA 4, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: CXTRIFDLKOZTQQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.53, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C(=O)N(C)C)c1C
InChIKey: YMGGPJLYJPAEMX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.42, ALogP 3.09, HBA 6, HBD 1, PSA 88.85, QED 0.82
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(Cc4c(F)cccc4Cl)cnc32)cc1
InChIKey: VMZRGPCOAIZXFJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.8, ALogP 3.43, HBA 6, HBD 0, PSA 61.94, QED 0.54
Compound (SMILES): Br.Cc1ccccc1Cn1c(=N)n(CC(=O)c2ccco2)c2ccccc21
InChIKey: IMXVNPUKEWHGSP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.4, ALogP 3.75, HBA 5, HBD 1, PSA 63.92, QED 0.56
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccccc1
InChIKey: SRRRDRKFTABVFB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.57, ALogP 3.12, HBA 7, HBD 1, PSA 115.78, QED 0.53
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1
InChIKey: PNSVMQCTQNBWKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.52, ALogP 3.04, HBA 4, HBD 2, PSA 45.76, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O
InChIKey: XVBUIVZTAJHJOA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.47, ALogP 2.93, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nncn2-c2ccccn2)c1
InChIKey: HNIZOJSEPBDAJW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.42, ALogP 3.01, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CC(=O)Nc1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: AXUOAOVPLBHUIV-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 304.37, ALogP 2.75, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccc(CCn2c(C(C)C)nc3oc4ccccc4c(=O)c3c2=O)cc1
InChIKey: LGBASYVQUYIJNU-UHFFFAOYSA-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 390.44, ALogP 3.88, HBA 6, HBD 0, PSA 74.33, QED 0.48
Compound (SMILES): COCCOc1cc(N2C(=O)CSCC2=O)c(Cl)cc1Cl
InChIKey: WJLDLTHEYZLHAI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.22, ALogP 2.63, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1ccn2c(=O)c(C(=O)O)cnc2c1
InChIKey: VXWGYFKVZCOYCT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.19, ALogP 0.7, HBA 4, HBD 1, PSA 71.67, QED 0.74
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2C3CCCC2C3c2ccccc2)c1
InChIKey: NMQYKJQTOYRUHG-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.45, ALogP 5.07, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2)o1
InChIKey: KUCKIBCIVFKLSR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 406.43, ALogP 3.52, HBA 4, HBD 1, PSA 71.78, QED 0.76
Compound (SMILES): COc1ccc(CCN(C(=O)COc2ccccc2)c2nc(-c3ccccc3)cs2)cc1OC
InChIKey: ZEQDNYJYTDOTJH-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 474.58, ALogP 5.48, HBA 6, HBD 0, PSA 60.89, QED 0.3
Compound (SMILES): CCOC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12
InChIKey: RPMRHXZIJWNMJC-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 317.44, ALogP 4.55, HBA 4, HBD 1, PSA 42.09, QED 0.55
Compound (SMILES): CN1CCC(N2CC3CC(C2)c2cccc(=O)n2C3)CC1
InChIKey: QTYUSVDINJAGQZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.41, ALogP 1.36, HBA 4, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): Br.Clc1ccc(C2=CSC3=NCCN23)cc1Cl
InChIKey: WDKJQXGSGOOSER-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.17, ALogP 3.71, HBA 3, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): N#C/C(=C\Nc1ccc2c(c1)OCCO2)C(=O)NCc1ccco1
InChIKey: LXYNZMQDKYMLAO-ZRDIBKRKSA-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 325.32, ALogP 2.19, HBA 6, HBD 2, PSA 96.52, QED 0.65
Compound (SMILES): CN(C)CCN(C(=O)c1ccco1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: FPPBVLHOOOHPKE-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  30570 nM (pChEMBL 4.514999866485596)
Descriptors: MW 373.43, ALogP 2.87, HBA 7, HBD 0, PSA 68.04, QED 0.69
Compound (SMILES): CCOC(=O)CC1COCCN1Cc1cn(C)nc1-c1ccccc1F
InChIKey: OEZMKYBNUFEDSN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.42, ALogP 2.38, HBA 6, HBD 0, PSA 56.59, QED 0.74
Compound (SMILES): COCCn1c(SCC(=O)NCC2CCCO2)nc2c(c1=O)SCC2
InChIKey: LLQMTOHBOQBPBC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 385.51, ALogP 0.93, HBA 8, HBD 1, PSA 82.45, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1
InChIKey: AQOREZNFLOCXGH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.47, ALogP 2.97, HBA 8, HBD 0, PSA 105.41, QED 0.67
Compound (SMILES): COc1ccc(Cn2cc3c(-c4ccc(F)cc4)nnc-3c3cc(OC)c(OC)cc32)cc1
InChIKey: VPTOLNYVANDUEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.48, ALogP 5.42, HBA 6, HBD 0, PSA 58.4, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIKey: MBHLUKQUZFDHDI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 463.59, ALogP 2.02, HBA 7, HBD 0, PSA 105.47, QED 0.57
Compound (SMILES): C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)s1
InChIKey: YSWBYHISGSQCJA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.57, ALogP 2.53, HBA 8, HBD 2, PSA 110.28, QED 0.35
Compound (SMILES): COc1cccc(CN=C(S)Nc2ccc(Cl)cc2C)c1
InChIKey: QZRSKXAARXIOIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.85, ALogP 4.55, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): O=C(NC1CC1)C1CSC(c2cccnc2)=N1
InChIKey: YIIRARFEHJZCRK-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 247.32, ALogP 1.22, HBA 4, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)CC2SC(NCc3ccccc3OC)=NC2=O)cc1
InChIKey: XGOIATBADRKSQW-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 427.53, ALogP 2.54, HBA 6, HBD 2, PSA 89.02, QED 0.64
Compound (SMILES): CC1CCN(CCCNC(=O)C2CC(=O)N(C3CCCCCC3)C2)CC1
InChIKey: OQJNVXFWHTWNJZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.55, ALogP 2.8, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): CCn1c(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc2ccccc21
InChIKey: LYZKPESYHDUHQG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 367.43, ALogP 3.55, HBA 4, HBD 1, PSA 53.4, QED 0.77
Compound (SMILES): Fc1ccc(NC(S)=NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UTZOEIUUDJECTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.47, ALogP 4.19, HBA 2, HBD 2, PSA 27.63, QED 0.49
Compound (SMILES): CCC(=O)N(Cc1cc2ccccc2nc1O)C(C)C
InChIKey: XTVUZGOQHVXQCV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.35, ALogP 3.09, HBA 3, HBD 1, PSA 53.43, QED 0.93
Compound (SMILES): CCCCN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCC1)c1ccncc1
InChIKey: CCCDBLMUQKDERP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.59, ALogP 3.3, HBA 5, HBD 2, PSA 91.4, QED 0.59
Compound (SMILES): CON=CNC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: SCEXLEJPPXODEQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.78, ALogP 3.95, HBA 5, HBD 1, PSA 68.51, QED 0.39
Compound (SMILES): CN1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3Cl)cc2)CC1
InChIKey: NRYVKUUAQCDZHH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.29, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Clc1cccc(CN2CCCCCCC2)c1Cl
InChIKey: CZENOFBCBKRUBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.22, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cl.O=C(NCCCNCc1ccccc1)c1ccncc1
InChIKey: SZYUBEIZUKMEEM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 269.35, ALogP 1.99, HBA 3, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): COc1ccc(Cn2cnc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: FLDSTPMDUIIEGH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.22, ALogP 1.76, HBA 7, HBD 0, PSA 113.33, QED 0.61
Compound (SMILES): O=C1NC(=O)C(=Cc2coc3ccccc3c2=O)C(=O)N1
InChIKey: YBKLVWLMXZLCTP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.23, ALogP 0.54, HBA 5, HBD 2, PSA 105.48, QED 0.59
Compound (SMILES): Oc1ccccc1N1CCN(Cc2nc(O)c3c(-c4ccccc4Cl)csc3n2)CC1
InChIKey: CLOWJYGSYZQMOQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.97, ALogP 4.75, HBA 7, HBD 2, PSA 72.72, QED 0.47
Compound (SMILES): Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2)n1
InChIKey: HUAUTAHFJLXIKL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.44, ALogP 4.56, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1F
InChIKey: PSEZYGWUMPTCDB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.56, ALogP 3.4, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): CCC(C)NC(=O)c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: RGWARTPRUCFZCR-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 293.37, ALogP 3.76, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): C=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1
InChIKey: XHRYWRSQXSVGQD-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 434.49, ALogP 3.83, HBA 5, HBD 0, PSA 76.15, QED 0.36
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NCCn2ccc3ccccc32)c1OC
InChIKey: PVCQBOXPHNSXSO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.54, ALogP 2.17, HBA 6, HBD 2, PSA 84.83, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2cccs2)cs1
InChIKey: DECSAPXNQLMMTO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.4, ALogP 4.19, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1
InChIKey: VFWQYZMJNKMQMR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.44, ALogP 2.69, HBA 6, HBD 1, PSA 79.19, QED 0.84
Compound (SMILES): COc1ccc2nc3c(O)n(N)c(C)nc-3c2c1
InChIKey: GMJZRHJZFOVUTH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9497 nM (pChEMBL 5.019999980926514)
Descriptors: MW 244.25, ALogP 1.27, HBA 6, HBD 2, PSA 86.19, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CNc1cc(Cl)ccc1N1CCOCC1
InChIKey: PLLUDWKUWZMKSY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.87, ALogP 3.01, HBA 6, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1
InChIKey: PBOTYLDVENPAIK-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.59, ALogP 4.5, HBA 6, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): CCC(CC)c1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1
InChIKey: CITZNVWEZHQAHB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.46, ALogP 2.24, HBA 6, HBD 2, PSA 104.29, QED 0.75
Compound (SMILES): O=C(CCc1nc2cccnc2n1Cc1ccccc1)NCCc1ccc(Cl)cc1
InChIKey: GVFPZIFXNREUEA-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 418.93, ALogP 4.42, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)CCc2ccccc2)c1
InChIKey: YZQZHGNONFWXCD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.34, ALogP 3, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIKey: HWJQMYWOBTZEDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 54610 nM (pChEMBL 4.260000228881836)
Descriptors: MW 439.46, ALogP 4.09, HBA 5, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): O=C(c1cnc2ccc3ccccc3c2c1)c1cc(F)ccc1O
InChIKey: CFDILRYAZRGZSN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.32, ALogP 4.46, HBA 3, HBD 1, PSA 50.19, QED 0.44
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIKey: QFKVFCYMISSPOT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.3, ALogP 2.03, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(O)c1-c1ccccc1
InChIKey: LTEXAOXVPRQIQP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: OVBKEQDGEGFESI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.22, ALogP 3.54, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIKey: HSWYKBXCUZHENK-ZHACJKMWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.34, ALogP 3.75, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: YGKFEMUWUIIULE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.95, ALogP 3.3, HBA 5, HBD 0, PSA 63.68, QED 0.73
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2n1CC(=O)NC(C)(C)C
InChIKey: JMRASNKZZQGCPK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.46, ALogP 2.61, HBA 6, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): Cc1cc(C)c(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c(C)c1
InChIKey: PGAQIQGSIYXCOM-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.46, ALogP 4.18, HBA 5, HBD 1, PSA 89.54, QED 0.49
Compound (SMILES): Fc1ccc(-c2nnc(S)c3ccccc23)cc1
InChIKey: UROOFJSALBQDJA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 256.31, ALogP 3.72, HBA 3, HBD 1, PSA 25.78, QED 0.67
Compound (SMILES): Fc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)cc1
InChIKey: QVGADSAEXXGQMO-UHFFFAOYSA-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 306.34, ALogP 4.77, HBA 3, HBD 0, PSA 28.74, QED 0.7
Compound (SMILES): CC(C)CNC(=O)NC(=O)COC(=O)COc1ccc(Cl)cc1Cl
InChIKey: BXEOFSNAGAHBPE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.22, ALogP 2.4, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccco1
InChIKey: VLYBJUIMEIEROJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.45, ALogP 2.47, HBA 7, HBD 2, PSA 123, QED 0.51
Compound (SMILES): Cc1nc(NC(C)C)c2cnn(CCc3ccccc3)c2n1
InChIKey: XOXOGSRMZVEZFS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.39, ALogP 3.2, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc2ccccc2c1)c1nc2ccc(F)cc2s1.Cl
InChIKey: XSLRRIRKRFLHKO-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 6176 nM (pChEMBL 5.210000038146973)
Descriptors: MW 421.54, ALogP 5.58, HBA 4, HBD 0, PSA 36.44, QED 0.39
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1c(-c3ccccc3)noc1C)OCO2
InChIKey: WPDLFLACJNEJQT-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 364.36, ALogP 3.83, HBA 6, HBD 1, PSA 90.66, QED 0.71
Compound (SMILES): CC(=O)c1cccc(NC(S)=NC2CCCCC2)c1
InChIKey: MNLLDLYFYMLCJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.41, ALogP 3.92, HBA 2, HBD 2, PSA 41.46, QED 0.38
Compound (SMILES): N#C/C(=C\c1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccn2c1=O)C(N)=O
InChIKey: GHVBAMFPGSOBDJ-RCCKNPSSSA-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 435.49, ALogP 3.29, HBA 6, HBD 1, PSA 104.49, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)c(Cl)c1Cl
InChIKey: HVURYDBHOWUOQU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.25, ALogP 4.04, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(COC(=O)c1ccc2ccccc2c1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: ORIORABVMARWOS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.76, ALogP 4.7, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1c(C(=O)N2CCCCCC2)c(C)n(C)c1C
InChIKey: MDGJGWXNPXMCKW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.55, ALogP 3.77, HBA 4, HBD 1, PSA 71.41, QED 0.84
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1CCN1CCOCC1
InChIKey: RJNZEOJQDXBBBZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.48, ALogP 3.77, HBA 6, HBD 1, PSA 67.28, QED 0.55
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cccc(OC3CCN(C4CCCC4)CC3)c2)c1
InChIKey: CZRGIJRBYURWTC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.57, ALogP 4.75, HBA 4, HBD 0, PSA 42.01, QED 0.65