lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.OCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: ZIRLUPGVZFLLKS-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 354.28, ALogP 4.43, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CCn1c(SCc2cccc(Cl)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: QPWBFDBGAKUTQS-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.92, ALogP 6.12, HBA 6, HBD 0, PSA 48.53, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cc2ccccc2o1
InChIKey: BUMXSHBMVVXNRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): Cn1c(NN)nc2sc3c(c2c1=O)CCC3
InChIKey: DNSALPSPBTXTOI-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 236.3, ALogP 0.77, HBA 6, HBD 2, PSA 72.94, QED 0.57
Compound (SMILES): Cc1ccccc1Cn1nnc(-c2cccc(C(=O)O)c2)n1
InChIKey: LUJQDVNXLODIMH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 2.4, HBA 5, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): O=C(C=C=Nc1ccccc1)C(=O)N=C=Cc1ccccc1
InChIKey: DDGJLZWYTNCSEI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 288.31, ALogP 3.02, HBA 3, HBD 0, PSA 58.86, QED 0.49
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)n2nc(C)c(Cl)c2C)o1
InChIKey: JBSUUFBUTJAYCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.8, ALogP 4.02, HBA 6, HBD 0, PSA 66.49, QED 0.69
Compound (SMILES): CC(=O)C1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-]
InChIKey: CSXZOGWWQNYZQR-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 268.34, ALogP 1.84, HBA 5, HBD 1, PSA 66.61, QED 0.66
Compound (SMILES): NN/C(=C\[N+](=O)[O-])Nc1ccccc1
InChIKey: JQUNGESKERUBCQ-VURMDHGXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 194.19, ALogP 0.64, HBA 5, HBD 3, PSA 93.22, QED 0.37
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)c1ccccc1
InChIKey: QWOVLPOLHYOJPZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 365.19, ALogP 0.92, HBA 6, HBD 2, PSA 92.91, QED 0.68
Compound (SMILES): CCCC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C
InChIKey: ZKBSOBUAVJKJIX-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 1592.3 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.35, ALogP 3.52, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): C[S+]([O-])c1ccccc1COC(=O)Nc1cccc(Cl)c1
InChIKey: LILSRMMRWNCGNM-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 323.8, ALogP 3.83, HBA 3, HBD 1, PSA 61.39, QED 0.87
Compound (SMILES): O=C(O)C(=O)/C(=C\c1ccsc1)c1ccc2ccccc2n1
InChIKey: XEIOVMVRJOZNBF-LCYFTJDESA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 49037 nM (pChEMBL 4.309999942779541)
Descriptors: MW 309.35, ALogP 3.49, HBA 4, HBD 1, PSA 67.26, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc2ccccc2)c2cccnc2)cc1
InChIKey: LGRHFOCZUGOQRQ-YPHSYOIKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 577.68, ALogP 6.21, HBA 6, HBD 1, PSA 97.83, QED 0.21
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1ccc3c(c1)CCC3)C2=O
InChIKey: SMSASGMFLGXVDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.35, ALogP 2.99, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CC(NC(=O)COc1ccc(-c2nnco2)cc1)c1ccc(Cl)cc1Cl
InChIKey: UOJCLVLLJRPQKG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.24, ALogP 4.3, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCC(C)CC1
InChIKey: NBWCVWSAKXEITM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.48, ALogP 2.35, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sc3ccccc3c21)NC1CCCC1
InChIKey: JVWFHMFFYNSDDH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.95, ALogP 4.08, HBA 6, HBD 1, PSA 73.1, QED 0.51
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN1C(=O)NC(C)(CCc2ccccc2)C1=O
InChIKey: WMBFVUXMPREYBF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 423.47, ALogP 2.75, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): CCC(=O)NC(Nc1cc(C)cc(C)n1)(C(F)(F)F)C(F)(F)F
InChIKey: ZPRFXZHLKQVOAC-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 = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 343.27, ALogP 3.46, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)N3CCC[C@@H]3C(=O)O)c(C)c2oc1=O
InChIKey: CILMVYLOUANTLX-CQSZACIVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.38, ALogP 2.17, HBA 5, HBD 1, PSA 97.05, QED 0.84
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)c(O)c(OC)c4)CC3)ccc21
InChIKey: JKKFBAUOTAGHQL-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 459.59, ALogP 4.86, HBA 6, HBD 1, PSA 50.1, QED 0.43
Compound (SMILES): CCOC(=O)C1CCCN(C(S)=Nc2ccc(C)cc2C)C1
InChIKey: TZBYMJWEZMEWGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.46, ALogP 3.5, HBA 3, HBD 1, PSA 41.9, QED 0.4
Compound (SMILES): O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccccn1
InChIKey: QOFCOGQIXMTECV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.32, ALogP 3.74, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COC(=O)[C@]1(C)N[C@H](c2ccc(SC3CCCCC3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIKey: SGVXUMYTAAQPKV-IFLGGYHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.54, ALogP 2.92, HBA 6, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CC(N)[C@H](O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-NETXQHHPSA-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 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): COc1cccc(Nc2nnc(SCC(=O)N3CCOCC3)s2)c1
InChIKey: YICXEJXLWMBDHL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.47, ALogP 2.24, HBA 8, HBD 1, PSA 76.58, QED 0.79
Compound (SMILES): CC(C)(C)C1COc2ccccc2N1C(=O)c1ccccc1Cl
InChIKey: BPQCMOJWXJHOQO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.83, ALogP 4.79, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC1CCCCC1)C(=O)c1cccnc1O2
InChIKey: IVMLODMUGYMDBY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 365.43, ALogP 3.59, HBA 4, HBD 1, PSA 71.53, QED 0.9
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)O
InChIKey: YODWGXJRYRIPJU-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 403.46, ALogP 3.58, HBA 5, HBD 2, PSA 103.08, QED 0.58
Compound (SMILES): CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)CC1
InChIKey: CJYFVJFHTCQQSE-BQYQJAHWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.45, ALogP 0.66, HBA 6, HBD 1, PSA 95.75, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1
InChIKey: NJTJAIXFDRJDCY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 341.39, ALogP 3.92, HBA 5, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): CCN(CC)CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: HQINEBHJRLNYKL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.87, ALogP 2.74, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIKey: KQYVJLHALFRAKQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.53, ALogP 3.03, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)NC1CCCCC1
InChIKey: SQUFYBPCGCQIFO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.28, ALogP 3.4, HBA 4, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): CC(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: PXKIMCBGPGIVMV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.73, ALogP 1.52, HBA 5, HBD 1, PSA 72.7, QED 0.92
Compound (SMILES): COc1ccc(OC)c(C2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)c1
InChIKey: DPODYPQPTDQRSR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 524.8, ALogP 6.26, HBA 4, HBD 1, PSA 67.45, QED 0.33
Compound (SMILES): Cc1ccc2onc(CNC(=O)NCc3ccc(Cl)cc3)c2c1
InChIKey: DKTSFODFDTYWLD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.79, ALogP 3.79, HBA 3, HBD 2, PSA 67.16, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: UDBDQWFXTYJABA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.47, ALogP 3.12, HBA 7, HBD 3, PSA 148.1, QED 0.39
Compound (SMILES): Cl.NCC1c2ccccc2CSc2ccccc21
InChIKey: LLFAICDXHPLYIL-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 241.36, ALogP 3.38, HBA 2, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): Cc1cccc(-c2nsc(SCC(=O)NCC3CCCO3)n2)c1
InChIKey: PUJUWMUTEIBLSO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.48, ALogP 2.9, HBA 6, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: JVUHNUSVIURRRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.82, ALogP 3.11, HBA 4, HBD 2, PSA 84.5, QED 0.86
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2nccnc2c1
InChIKey: GPGPYGOXHDTQPZ-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 348.36, ALogP 1.38, HBA 5, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CC1(C)CC(n2c(=S)[nH]c3ccccc3c2=O)CCO1
InChIKey: JTTYSULBQTUNBZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.39, ALogP 3.19, HBA 4, HBD 1, PSA 47.02, QED 0.82
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2)cc1
InChIKey: XWJABDBDGACBHH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.38, ALogP 4.18, HBA 3, HBD 2, PSA 62.46, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIKey: RLYLOZAHJFJKHC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.49, ALogP 2.61, HBA 6, HBD 1, PSA 94.17, QED 0.75
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S.c1ccncc1
InChIKey: XYPUTIQTFCMVBX-ZDCVYKBASA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.68
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NCCc2ccccc2)c1
InChIKey: HOFANOOJUWSYHI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.44, ALogP 2.55, HBA 4, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): O=C(CNC1CCCCCC1)Nc1ccc(S(=O)(=O)NC2CC2)cc1
InChIKey: ZLXILZWLHQUTEY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.5, ALogP 2.38, HBA 4, HBD 3, PSA 87.3, QED 0.65
Compound (SMILES): CC1(C)NC(=O)N(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O
InChIKey: XAAJBMWVLVMBFH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 452.49, ALogP -0.61, HBA 7, HBD 1, PSA 133.4, QED 0.45
Compound (SMILES): Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCOCC1
InChIKey: MWXMCPKBDFXORT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.3, ALogP 3.21, HBA 5, HBD 2, PSA 84.66, QED 0.77
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC1CCN(C(=O)c2cccs2)CC1
InChIKey: ZBMWTSOTGDKGGM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.42, ALogP 3.38, HBA 6, HBD 1, PSA 84.71, QED 0.65
Compound (SMILES): CC(C)N=C(NC#N)SCc1ccc(F)cc1
InChIKey: SAZFRGLPJIVORK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.33, ALogP 2.89, HBA 3, HBD 1, PSA 48.18, QED 0.39
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: XAKNGHUXWZKUJR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.32, ALogP 2.79, HBA 6, HBD 2, PSA 120.98, QED 0.64
Compound (SMILES): CCCOC(=O)CN1C(=O)c2ccc(C(=O)OCCC)cc2C1=O
InChIKey: WHNBRQHXZZZHHQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.34, ALogP 1.8, HBA 6, HBD 0, PSA 89.98, QED 0.56
Compound (SMILES): CC(=O)NC(CCCN1C(=O)c2ccccc2C1=O)c1nnn(C)n1
InChIKey: UVAFQJPNVOKKIC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 342.36, ALogP 0.46, HBA 7, HBD 1, PSA 110.08, QED 0.76
Compound (SMILES): COc1cc(NC(=O)NNC(=O)c2cc3occc3n2C)cc(OC)c1OC
InChIKey: UHPUHSQVPKSQCQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.38, ALogP 2.26, HBA 7, HBD 3, PSA 115.99, QED 0.58
Compound (SMILES): CCN1CCC(C(N)=O)CC1
InChIKey: USGHIMJARYRESV-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 156.23, ALogP 0.2, HBA 2, HBD 1, PSA 46.33, QED 0.62
Compound (SMILES): CCC(CO)Oc1cc(NC(=O)c2ccccc2C)c2ncn(C(C)C)c2c1
InChIKey: DNGQPSSFRAPCFY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 381.48, ALogP 4.33, HBA 5, HBD 2, PSA 76.38, QED 0.64
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: LCYOKOVCOOCWTM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.57, ALogP 5.23, HBA 5, HBD 1, PSA 67.77, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCOCC2)cc1
InChIKey: WMNLUPKVQLPPAG-QNGOZBTKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.48, ALogP 2.82, HBA 5, HBD 1, PSA 72.8, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: KAJGTRCUOCGGPM-UHFFFAOYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.48, ALogP 1.58, HBA 5, HBD 0, PSA 74.76, QED 0.79
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1
InChIKey: NYBIFSCNISUBHK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.56, ALogP 3.25, HBA 7, HBD 1, PSA 107.73, QED 0.48
Compound (SMILES): CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: HGFQHAILCXWLNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.37, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: ORIPHZOAFHDVDM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.41, ALogP 1.21, HBA 7, HBD 2, PSA 119.65, QED 0.67
Compound (SMILES): CCOc1ccc(-c2csc(NC(=O)CSC3=NC(=O)CN3C(C)=O)n2)c2ccccc12
InChIKey: YDCLNHXHJWVQFE-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 468.56, ALogP 3.78, HBA 7, HBD 1, PSA 100.96, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1
InChIKey: JTKQXHVANLEWNB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.38, ALogP 1.77, HBA 5, HBD 2, PSA 101.57, QED 0.86
Compound (SMILES): CCOc1nc(C)cc(C)c1S(=O)(=O)c1cccc(C)c1
InChIKey: DKVOMBJRDXFASM-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.24, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C)CC2)o1
InChIKey: ZLHHRWCGYCMDGF-BQYQJAHWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 2.48, HBA 6, HBD 0, PSA 65.53, QED 0.86
Compound (SMILES): COc1ccnc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C
InChIKey: CQWKYYITYCDKGX-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.3, ALogP 1.29, HBA 6, HBD 0, PSA 66.12, QED 0.73
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: HDZLAVLCJJTXIJ-PZXDNKHOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.4, ALogP 2.9, HBA 5, HBD 1, PSA 70.75, QED 0.64
Compound (SMILES): Cc1csc(NC(=O)C2CCCO2)n1
InChIKey: SWNODYXBFHSYPR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 212.27, ALogP 1.57, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): OCCCCc1nccc2c1[nH]c1ccccc12
InChIKey: MNSKHNXSDCEGAZ-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 240.31, ALogP 3.03, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)on1)N(Cc1cccc(F)c1)Cc1ccco1
InChIKey: OYTQBZFZEMEWEC-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 410.83, ALogP 5.57, HBA 4, HBD 0, PSA 59.48, QED 0.42
Compound (SMILES): COc1ccc(N(C)C(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc1
InChIKey: UCIWNIOIXARVNZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 3.08, HBA 3, HBD 2, PSA 82.63, QED 0.75
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: IGETXHVQNNWAQB-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 419.48, ALogP 3.08, HBA 6, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: PUTNMQTZZMOFCN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 508.5, ALogP 4.25, HBA 7, HBD 2, PSA 110.28, QED 0.39
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIKey: BWFUGBGUPBNWMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 1.77, HBA 5, HBD 0, PSA 54.9, QED 0.85
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccco3)N3CCCCC3)c2)c1
InChIKey: HZIQMUUYQBTWTC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 481.62, ALogP 4.65, HBA 5, HBD 2, PSA 91.65, QED 0.49
Compound (SMILES): Cc1ccsc1C(=O)OCC(=O)NC1CC1
InChIKey: ZHBLDPXRPFTALY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.3, ALogP 1.49, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): Cc1c(C(=O)O)oc2c3c(ccc12)OCCO3
InChIKey: RTXAOGGOJFFPHZ-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 234.21, ALogP 2.21, HBA 4, HBD 1, PSA 68.9, QED 0.82
Compound (SMILES): CCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)n1
InChIKey: ZFJAXQZXOUWQPC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 411.28, ALogP 2.58, HBA 6, HBD 2, PSA 85.25, QED 0.59
Compound (SMILES): O=C1CCCc2c1nc(-c1ccccc1F)n2O
InChIKey: UJZFSTLTDOXCIJ-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 246.24, ALogP 2.45, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(S)=Nc2ccccc2)cc1
InChIKey: NIHNIBOPBWBYMV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 397.53, ALogP 4.54, HBA 3, HBD 2, PSA 61.77, QED 0.38
Compound (SMILES): CC(C)CCN1CCC(=N)NC1=O
InChIKey: OBTHJGUBFUJLKA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 183.25, ALogP 1.43, HBA 2, HBD 2, PSA 56.19, QED 0.68
Compound (SMILES): Cl.c1ccc(CN2CCN(CCN3CCn4c3nc3ccccc34)CC2)cc1
InChIKey: VQNYZTXVYKHKOE-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 361.49, ALogP 2.67, HBA 5, HBD 0, PSA 27.54, QED 0.7
Compound (SMILES): COc1ccc(Cn2c(C)ccc2C)cc1
InChIKey: VDIDWYVYQADTCC-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 215.3, ALogP 3.16, HBA 2, HBD 0, PSA 14.16, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccccc2)cn1
InChIKey: XNTUIWIKFGPDFS-CCEZHUSRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.27, ALogP 3.62, HBA 4, HBD 1, PSA 74.28, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CC3)cnn2-c2ccccc2)CC1
InChIKey: WDTSQLMXYSSRMI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 3.88, HBA 5, HBD 1, PSA 76.46, QED 0.83