lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1
InChIKey: BYRACCUSNXAOOY-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 306.41, ALogP 4.48, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): COc1ccc(CCNCc2ccncc2)cc1OC
InChIKey: GIEPYANIVMIXIM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.35, ALogP 2.43, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: FJYMJSNFCNOBPH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.23, ALogP 3.75, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccccc1
InChIKey: VMKAARREXFTFTD-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 290.34, ALogP 2.39, HBA 4, HBD 0, PSA 62.88, QED 0.87
Compound (SMILES): Cc1ccc(OCCSc2nc(N)cc(N)n2)cc1
InChIKey: NSGVJSFHRLSDFG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 276.37, ALogP 2.12, HBA 6, HBD 2, PSA 87.05, QED 0.49
Compound (SMILES): I.c1ccc2c(c1)nc(N1CCCCCC1)c1ccccc12
InChIKey: MYRIUSPZMUGCLS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.38, ALogP 4.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccccc3)ccc21
InChIKey: PKWBGMCLPVXLSO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.52, ALogP 4.52, HBA 7, HBD 1, PSA 77.63, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc2c3c(cccc13)CC2
InChIKey: NPGRAIIBMVPZHD-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 247.32, ALogP 2.31, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): N#CC1=C(SCc2ccccc2)NC(=O)C(C#N)C12CCCC2
InChIKey: ONDCHMPVUDSJAD-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 323.42, ALogP 3.48, HBA 4, HBD 1, PSA 76.68, QED 0.92
Compound (SMILES): O=C(NNc1nc2cc3c(cc2s1)OCO3)c1cccc(F)c1
InChIKey: MIGZWIAIZDLICO-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 331.33, ALogP 2.92, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1nnc(-c2ccccc2NC(=O)C2CCC2)n1
InChIKey: ITWRZPDCODOWNV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.49, ALogP 3.06, HBA 6, HBD 1, PSA 93.01, QED 0.69
Compound (SMILES): NNC(=O)c1cc(-c2ccc(O)cc2)nc2ccc(Br)cc12
InChIKey: FUUVALGBFYPKBU-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 358.2, ALogP 2.97, HBA 4, HBD 3, PSA 88.24, QED 0.37
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(C)c1nc(O)c2c(C)c(C)sc2n1
InChIKey: QTZBKWIBVKIBSM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.48, ALogP 4.15, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: QBZOTSSZPAPGMK-SUYBVONHSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 610.63, ALogP 5.2, HBA 7, HBD 1, PSA 80.7, QED 0.38
Compound (SMILES): Clc1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: ZTJMTLVLQYFIOF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 275.76, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1
InChIKey: WSQKMSDKNFZDNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.25, ALogP 1.95, HBA 5, HBD 1, PSA 89.25, QED 0.86
Compound (SMILES): C=C1C2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@H]12)[C@H]3OC(C)=O
InChIKey: RVBLUTOAMOFHON-DZEMYUKYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 394.51, ALogP 1.54, HBA 6, HBD 4, PSA 107.22, QED 0.4
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)[nH]1
InChIKey: AJHOEZNEPIPTBI-NTUHNPAUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.3, ALogP 2.45, HBA 3, HBD 2, PSA 81.82, QED 0.66
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3cccc([N+](=O)[O-])c3)c2c1.Cl
InChIKey: POJOXZAXYZWHRZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 17776 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP 4.59, HBA 5, HBD 1, PSA 77.29, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccnc1Oc1ccccc1
InChIKey: JUAORLZTXCKZJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.48, ALogP 3.68, HBA 5, HBD 1, PSA 88.6, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1sc(C(=O)c2ccc3c(c2)OCO3)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: GHHYGDLERANVIV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.58, ALogP 5.17, HBA 8, HBD 2, PSA 107.72, QED 0.36
Compound (SMILES): Cn1c(CNC(=O)Nc2cccc(Cl)c2)nnc1SCc1ccccc1
InChIKey: VZXZINCCCNCGSW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.9, ALogP 4.08, HBA 5, HBD 2, PSA 71.84, QED 0.62
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@H]1C5
InChIKey: UZHSEJADLWPNLE-OAOYMFHYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCOCC3)c12
InChIKey: OGXGATRCXHSTEV-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 381.43, ALogP 3.81, HBA 6, HBD 1, PSA 72.14, QED 0.68
Compound (SMILES): COc1cccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)c1
InChIKey: UGEUNXISLGGFQR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.58, ALogP 4.19, HBA 10, HBD 0, PSA 78.09, QED 0.4
Compound (SMILES): Clc1ccc2c(c1)C1OCCC1C(c1ccco1)N2
InChIKey: YQMGMFNVMXLSPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.74, ALogP 4.18, HBA 3, HBD 1, PSA 34.4, QED 0.85
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: MQEUNOAJYJOFAV-IBGZPJMESA-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 436.44, ALogP 5.31, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): Cc1csc(NC(=O)c2cccn2C)n1
InChIKey: YCDXNRUAJIQLMQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 221.28, ALogP 2.04, HBA 4, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc1cn(C)c3cccc2c13
InChIKey: YSEXMKHXIOCEJA-OECQAKIHSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.39, ALogP 3.91, HBA 6, HBD 0, PSA 56.59, QED 0.53
Compound (SMILES): CN(C)/C=C1/Nc2ccccc2C1=O
InChIKey: JBUIWRKRAAXHNB-JXMROGBWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 188.23, ALogP 1.7, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JTIIMYBSCRGTDH-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.62, ALogP 3.95, HBA 6, HBD 1, PSA 89.54, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: WXVMMMZUPCYHGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.46, ALogP 2.92, HBA 4, HBD 2, PSA 80.2, QED 0.72
Compound (SMILES): CSc1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: KGKAWEGBSNFGMT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.35, ALogP 4.05, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCC(C)c1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1
InChIKey: BNFWQJJMDZSHTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.47, ALogP 5.42, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C
InChIKey: FKXZZMZLFWDHST-BOPFTXTBSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.39, ALogP 3.05, HBA 4, HBD 1, PSA 60.33, QED 0.69
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1CS(=O)(=O)c1ccccc1
InChIKey: WQKVVEBLZFPBOL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.42, ALogP 2.79, HBA 4, HBD 0, PSA 68.28, QED 0.8
Compound (SMILES): O=C1SC(SCc2ccccc2Cl)=N/C1=C\c1ccc(C(=O)O)cc1
InChIKey: NBNKAYHAZYKZRY-DHDCSXOGSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.89, ALogP 4.94, HBA 5, HBD 1, PSA 66.73, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2oc3ccc(F)cc3c2C)CC1
InChIKey: VMYDLHLBASQURR-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 368.41, ALogP 3.85, HBA 4, HBD 0, PSA 45.92, QED 0.7
Compound (SMILES): Cc1ccccc1N1C(=O)C(Cl)=C(N2CCN(c3ccccc3)CC2)C1=O
InChIKey: SVHPBNGFTKVLJQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.86, ALogP 3.14, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): C/C(=N\CC(=O)O)c1ccccc1
InChIKey: HOWNYMIEBNTOBI-DHZHZOJOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 177.2, ALogP 1.58, HBA 2, HBD 1, PSA 49.66, QED 0.71
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(NCCc2ccccc2)o1
InChIKey: XWSPRUZXJDSWRS-VAWYXSNFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.4, ALogP 4.38, HBA 5, HBD 1, PSA 71.08, QED 0.69
Compound (SMILES): CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(N(C)C)c1
InChIKey: GMKOMPGNYPKNRA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 355.44, ALogP 3.61, HBA 5, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc(C(=O)OC)c1
InChIKey: DOAINGNAHLGRMP-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.48, ALogP 4.23, HBA 7, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): COc1cccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)c1
InChIKey: NXRCVLFEOSDCPM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.47, ALogP 2.95, HBA 6, HBD 1, PSA 59.49, QED 0.7
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1.O=C(O)C(=O)O
InChIKey: YWRBNHHUSGEKAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  1161 nM (pChEMBL 5.934999942779541)
Descriptors: MW 300.36, ALogP 2.25, HBA 4, HBD 0, PSA 45.92, QED 0.87
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)N3CCc4ccccc4C3)ccc21
InChIKey: BVRPUOYGMHPOKJ-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 332.45, ALogP 4.48, HBA 2, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): COC(=O)c1ccncc1N
InChIKey: XLQIGLBALJNHKR-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 152.15, ALogP 0.45, HBA 4, HBD 1, PSA 65.21, QED 0.59
Compound (SMILES): O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1
InChIKey: LVWAHLBVODBGJG-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 482.61, ALogP 5.35, HBA 7, HBD 0, PSA 72.12, QED 0.29
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncccn2)cc1
InChIKey: WCHHFXYQRVUSIC-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 454.56, ALogP 5.11, HBA 6, HBD 0, PSA 67.68, QED 0.3
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CNc1ccc(C)c(Br)c1
InChIKey: UJHIADNNLJNJLM-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.24, ALogP 2.09, HBA 10, HBD 2, PSA 133.98, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1.O
InChIKey: UJUNECPSTRIWKK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.49, ALogP 2.68, HBA 6, HBD 3, PSA 126.9, QED 0.43
Compound (SMILES): CC(C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIKey: RLIMVZZFYTWIKH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.4, ALogP 0.94, HBA 4, HBD 0, PSA 70.05, QED 0.77
Compound (SMILES): CSc1ncc(Cl)c(C(=O)C(C#N)c2nc(O)c3cc(C)cc(C)c3n2)n1
InChIKey: KJZOLVWHUCVZNE-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 399.86, ALogP 3.61, HBA 8, HBD 1, PSA 112.65, QED 0.4
Compound (SMILES): CCN1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1
InChIKey: AOPMQYFRYJEINB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.82, ALogP 2.6, HBA 5, HBD 1, PSA 56.92, QED 0.87
Compound (SMILES): O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: CJMQVXXIEVALCF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.5, ALogP 4.36, HBA 5, HBD 0, PSA 90.79, QED 0.38
Compound (SMILES): Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3cccc4nonc34)nc12
InChIKey: OQQDMSNTEDXPDP-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 417.47, ALogP 2.45, HBA 8, HBD 2, PSA 127.08, QED 0.49
Compound (SMILES): O=C1CC(c2ccccc2)n2nc(NC(=O)c3ccccn3)nc2N1
InChIKey: GLLGSBDKEWPFNG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.34, ALogP 1.86, HBA 6, HBD 2, PSA 101.8, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nnc3sc(-c4ccccc4)cc3c2=O)cc1Cl
InChIKey: GRACNRKUJDWTCM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.91, ALogP 4.38, HBA 7, HBD 1, PSA 86.11, QED 0.5
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc21)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O
InChIKey: YGMIXZNMRQVZOE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.87, ALogP 3.65, HBA 7, HBD 1, PSA 107.36, QED 0.39
Compound (SMILES): [Na+].c1nc[n-]n1
InChIKey: NVMNEWNGLGACBB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 69.07, ALogP -0.2, HBA 2, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1O
InChIKey: GTTLQUWXZGMKGX-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 283.74, ALogP 3.35, HBA 5, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1
InChIKey: RGFFXXFDZKRXEE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.49, ALogP 2.99, HBA 4, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CCO/C(O)=C(/C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C
InChIKey: VEVGPPLWWKWXNM-PGMHBOJBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.53, HBA 6, HBD 1, PSA 82.27, QED 0.54
Compound (SMILES): CSc1cccc(NC(=O)Cn2cccc2)c1
InChIKey: UYWSLBAMEWEPQI-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 246.34, ALogP 2.85, HBA 3, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIKey: NVKGJHAQGWCWDI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 40340 nM (pChEMBL 4.389999866485596)
Descriptors: MW 320.24, ALogP 4.56, HBA 2, HBD 2, PSA 52.04, QED 0.6
Compound (SMILES): CC1CCN(CCCCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: VTCPFOXZFGIPLA-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 323.48, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: QIGRSFJMGCEPRK-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.24, ALogP 5.51, HBA 3, HBD 1, PSA 55.13, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: MKWNMZYFJXSDCM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.55, ALogP 3.01, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccn3n2)cc1F
InChIKey: HIEHOFOQWVUJFW-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 269.28, ALogP 3.03, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1
InChIKey: UEVHPZCCBWEPEN-SOFGYWHQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.3, ALogP 2.77, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C)C2
InChIKey: LRXROWLUGYMAAR-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.66, ALogP 3.59, HBA 7, HBD 1, PSA 96.02, QED 0.6
Compound (SMILES): CC(Cc1ccccc1)NCC(=O)Nc1cc(N(C)C)nc2ccccc12.O=C(O)C(=O)O
InChIKey: YEAZUQFQKJLOMB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.48, ALogP 3.46, HBA 4, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): CC1CN(S(=O)(=O)c2cccs2)CC(C)O1
InChIKey: FNFUHIIRUAOWNA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.37, ALogP 1.55, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): COC(=O)c1cccc(COC(=O)c2ccccc2NC(=O)c2ccco2)c1
InChIKey: UEIOYOPVMUMTOI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.37, ALogP 3.68, HBA 6, HBD 1, PSA 94.84, QED 0.66
Compound (SMILES): O=C(NCc1cccnc1)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: NTBXAEAPCVHXTB-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35889 nM (pChEMBL 4.445000171661377)
Descriptors: MW 349.43, ALogP 3.3, HBA 3, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: UACANSRXWGZSAC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.37, ALogP 3.11, HBA 7, HBD 0, PSA 87.47, QED 0.5
Compound (SMILES): CCc1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIKey: UKAFULWPIKWFAP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.41, ALogP 3.56, HBA 6, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(-c2ccco2)o1
InChIKey: LJBYZZROOJYVPQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 285.26, ALogP 2.35, HBA 6, HBD 1, PSA 90.39, QED 0.77
Compound (SMILES): COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: STTBOJHRVXHRGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.51, ALogP 4.71, HBA 6, HBD 1, PSA 73.86, QED 0.56
Compound (SMILES): COc1cc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)ccc1O
InChIKey: CNBNAUWYKAXIPU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP 2.69, HBA 6, HBD 1, PSA 77.76, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: GUFAFXJZVGABEH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.48, ALogP 2.82, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1
InChIKey: JGAWFJYBDNGPCX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 392.54, ALogP 4.71, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)sc2c1
InChIKey: DAQRPESQUQFCGO-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 418.52, ALogP 4.6, HBA 6, HBD 1, PSA 76.88, QED 0.52
Compound (SMILES): Fc1ccccc1N1CC(c2ccccc2)C(c2cccs2)=N1
InChIKey: NYNPVVSUYSENHW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 4.9, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): Cc1cc(O)c(CN2CCN(c3ccc(F)cc3)CC2)c2oc(=O)cc(C)c12
InChIKey: BMDBQRSHFAJNSU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.44, ALogP 3.58, HBA 5, HBD 1, PSA 56.92, QED 0.7
Compound (SMILES): CC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)nc(N)c23)C1
InChIKey: WZEUPCWHMOQZLM-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 388.52, ALogP 3.4, HBA 7, HBD 2, PSA 94.04, QED 0.51
Compound (SMILES): c1ccc(NCCSc2nc3ccccc3s2)cc1
InChIKey: BOQLVKIEUFJUMR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 C129A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 286.43, ALogP 4.5, HBA 4, HBD 1, PSA 24.92, QED 0.55
Compound (SMILES): O=C(/C=C/Nc1ccccc1C(F)(F)F)c1ccco1
InChIKey: WHDCFLQIOXFLHF-BQYQJAHWSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 281.23, ALogP 4.11, HBA 3, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): Cc1cn2c(=O)cc(COc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2s1
InChIKey: AZPZNRQOVUVUHY-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 5.19, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3OC)cc2)CC1
InChIKey: YQWDSFWYAYMTCC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.48, ALogP 3.48, HBA 4, HBD 2, PSA 56.84, QED 0.82