lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2cccc(NS(C)(=O)=O)c2)n1
InChIKey: ARDHHDUGMFXQJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.46, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.65
Compound (SMILES): Cc1ccc(CNc2nc3ccccc3n2C)cc1
InChIKey: YHZLFFQZHKKCMG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.33, ALogP 3.49, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c1C
InChIKey: BFYCACDKIKOKNX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.44, ALogP 2.77, HBA 4, HBD 1, PSA 65.64, QED 0.86
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC(C)(C)C
InChIKey: LDUFOWFRGBGJGT-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 302.37, ALogP 3.72, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): O=C1CCCC2=C1C1(CCCCC1)NC(Nc1nc3ccccc3s1)=N2
InChIKey: HYWJJBKTYSRNCI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 4.38, HBA 6, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc2c(c1)OCCO2
InChIKey: DCKUNHBXYDEQCV-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 340.4, ALogP 0.85, HBA 5, HBD 0, PSA 76.15, QED 0.81
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCOCC1
InChIKey: PWJHGUSMJFXEKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.37, ALogP 2.95, HBA 6, HBD 0, PSA 59.73, QED 0.68
Compound (SMILES): COc1cc2[nH]c(=S)n(NC(=O)CC(C)C)c(=O)c2cc1OC
InChIKey: QADOSDWICWUVQO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.4, ALogP 2.19, HBA 6, HBD 2, PSA 85.35, QED 0.82
Compound (SMILES): CCOc1cc(C(=O)O)ccc1OCCOc1ccccc1
InChIKey: WODYIEDJGMSCBV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 302.33, ALogP 3.24, HBA 4, HBD 1, PSA 64.99, QED 0.76
Compound (SMILES): COc1cc(Br)cc(CN2CCN(C=O)CC2)c1O
InChIKey: SGZZNFAROUUEIP-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 329.19, ALogP 1.44, HBA 4, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): CCOc1ccccc1NC(=O)CCc1ccc(C)o1
InChIKey: FPMMPFCZBZTMOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.33, ALogP 3.56, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: XKNMHYBWPOWHGN-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 343.34, ALogP 2.79, HBA 6, HBD 2, PSA 114.55, QED 0.37
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1C
InChIKey: JMIZYUZCWIQWEZ-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 332.38, ALogP 2.55, HBA 5, HBD 1, PSA 81.31, QED 0.8
Compound (SMILES): CC(C)(C)c1cnnn1-c1ccc(-c2csc(N)n2)cc1
InChIKey: LSHNDDFEGLZCHD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.4, ALogP 3.27, HBA 6, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: PTLPPVNZEDMXLD-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.84, ALogP 3.9, HBA 5, HBD 1, PSA 85.46, QED 0.44
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O
InChIKey: CPIKPLOLVMTKGG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.29, ALogP 3.71, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): CCOCCCNC(=O)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O
InChIKey: VPMWZGYSQGGQIE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.54, ALogP 2.16, HBA 6, HBD 2, PSA 106.2, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1
InChIKey: KLWQWCDCQYPXFT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.5, ALogP -0.19, HBA 6, HBD 1, PSA 99.26, QED 0.72
Compound (SMILES): c1ccc2c(N3CCCCCC3)nc(-c3ccncc3)nc2c1
InChIKey: YVKYTTQUAYMNOQ-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 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: HHDFITXCCGQUPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.55, ALogP 2.38, HBA 4, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): O=C(CCCCCNC(=O)c1ccccc1)C[N+](=O)[O-]
InChIKey: DASICZXSZCAEKR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.31, ALogP 1.82, HBA 4, HBD 1, PSA 89.31, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)c1ccco1
InChIKey: XHVDWCKBZSFUDE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 187.2, ALogP 2.53, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): Cc1cccc(NCc2c(O)ccc3ccccc23)n1
InChIKey: PICBEQUIAFOUKR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): O=C(c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1)N1CCCCC1
InChIKey: IWKPAHWKPGDXQM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.85, ALogP 3.33, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): COc1ccc(COc2ccc(C3C(S(=O)(=O)c4ccccc4)CON3C)cc2OC)cc1
InChIKey: NELPYWVWMMZRHW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.56, ALogP 4.04, HBA 7, HBD 0, PSA 74.3, QED 0.49
Compound (SMILES): CCc1ccc(-c2nnn(CCC(=O)OC)n2)cc1
InChIKey: SXESLUJHEBYPFX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.3, ALogP 1.47, HBA 6, HBD 0, PSA 69.9, QED 0.76
Compound (SMILES): O=C(c1cc2c(s1)CCCCCC2)N1CCC2(CC1)OCCO2
InChIKey: SUIZUNVIMJKENG-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 335.47, ALogP 3.39, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(NCCCN1CCOCC1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: DYXIDRQXNIBAGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.46, ALogP 1.01, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C(C)C)s3)n2)c1
InChIKey: UMBCEWOZRUBUBU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.96, ALogP 3.64, HBA 8, HBD 1, PSA 114.8, QED 0.57
Compound (SMILES): COCC(C)n1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIKey: ZBYNUFLJZXOLOC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.54, ALogP 3.28, HBA 6, HBD 0, PSA 64.43, QED 0.45
Compound (SMILES): O=Cc1cn(CCC(=O)O)nc1-c1cccc2ccccc12
InChIKey: SFJLZLNZKSRTEH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.31, ALogP 2.99, HBA 4, HBD 1, PSA 72.19, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2cc(C(C)(C)C)oc2C)no1
InChIKey: PWZOFJUSZGILSP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.31, ALogP 3.43, HBA 4, HBD 1, PSA 68.27, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)COC(=O)CSCc2ccc(Cl)c(Cl)c2)no1
InChIKey: QMKDBLAJHWLONL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.26, ALogP 3.7, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): CC(C)C1N=C(c2ccc3c(c2)OCO3)CC(c2ccccc2O)N1
InChIKey: ONXPZFWAQCUISZ-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 338.41, ALogP 3.63, HBA 5, HBD 2, PSA 63.08, QED 0.9
Compound (SMILES): CC(Cc1ccccc1)C(=O)N(C)Cc1cccnc1
InChIKey: BGAGNSDDRPLDGE-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 = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 268.36, ALogP 2.92, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccnc1
InChIKey: FXCXWQTZSDJVHN-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 316.32, ALogP 3.54, HBA 5, HBD 1, PSA 80.91, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(O)n1
InChIKey: CWDDEMWBUZJHNM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.36, ALogP 1.28, HBA 8, HBD 3, PSA 127.43, QED 0.42
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)c(F)c1
InChIKey: WZIHESKQJGLETB-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 354.43, ALogP 3.31, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): N#Cc1cc(-c2ccccc2)cnc1Sc1ccccc1
InChIKey: WUJVDBYAKSCQDJ-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 288.38, ALogP 4.77, HBA 3, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): COc1cccc(Cn2c(-c3nonc3NC(C)=O)nc3ccccc32)c1
InChIKey: OWOBXUZZDLQWRD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.38, ALogP 3.1, HBA 7, HBD 1, PSA 95.07, QED 0.59
Compound (SMILES): C/C(=C/CCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O
InChIKey: KDCSSVADTHDYGI-NDEGSFCNSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 454.7, ALogP 7.75, HBA 2, HBD 1, PSA 54.37, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIKey: WZWYMMBXUSEMQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.5, ALogP 4.28, HBA 6, HBD 0, PSA 64.16, QED 0.43
Compound (SMILES): COc1ccc(/C=C/NC(=O)c2ccc(OC)cc2)cc1
InChIKey: YPHPYMAYNNCAPP-VAWYXSNFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 3.1, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(NCc1ccncc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: FBQSXYOAJAIVGJ-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 348.28, ALogP 3.08, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIKey: XNJNLZDHFVAXFI-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 314.39, ALogP 2.82, HBA 4, HBD 1, PSA 53.01, QED 0.95
Compound (SMILES): CCN(CC)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HEJGSXRNXDWMAH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Oc1cc(-c2cccc(F)c2)nc2ccccc12
InChIKey: IDPNZCOSYDQYHL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): O=C(CSc1nnc(Cc2csc(Nc3cccc(Cl)c3)n2)o1)N1CCc2ccccc21
InChIKey: PUMFTEJGEDLSPY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.01, ALogP 5.2, HBA 8, HBD 1, PSA 84.15, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncccc2C(=O)Oc2cccc([N+](=O)[O-])c2)cc1Cl
InChIKey: VYGOUDGUDJJEQV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.9, ALogP 4.9, HBA 7, HBD 1, PSA 111.43, QED 0.18
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1
InChIKey: HCSGRABLSNGLNO-WOJGMQOQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.39, ALogP 2.81, HBA 5, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): Cc1cccc(CC(C)NC(=O)CCc2nnc(CCCCc3ccccc3)o2)n1
InChIKey: XFKIFIGVZBVGGJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.53, ALogP 4.02, HBA 5, HBD 1, PSA 80.91, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cn2)cc1
InChIKey: SJEQMFGKEOUWGF-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 390.44, ALogP 5.12, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): O=C(Cn1cc(/C=C\[N+](=O)[O-])c2ccccc21)Nc1ccccc1
InChIKey: ADXBIMIKLYJREK-KHPPLWFESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.34, ALogP 3.53, HBA 4, HBD 1, PSA 77.17, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)cc1OC
InChIKey: UUOXWXZDDBFSCW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 554.63, ALogP 2.29, HBA 10, HBD 2, PSA 133.8, QED 0.26
Compound (SMILES): CCOc1ccc(Cl)cc1S(=O)(=O)n1cnc2ccccc21
InChIKey: HSTYLMQTHGLLPD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.8, ALogP 3.33, HBA 5, HBD 0, PSA 61.19, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1
InChIKey: DJMSQFFDURVBOJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.43, ALogP 4.4, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3cccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c3)nc2c1
InChIKey: NDQGOGICSBXTBV-MHWRWJLKSA-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 464.4, ALogP 6.65, HBA 5, HBD 1, PSA 104.84, QED 0.2
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)C3(C(=O)OC)CC3)c21
InChIKey: GPBRRDRBSWOEBT-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 416.29, ALogP 2.23, HBA 5, HBD 0, PSA 80.75, QED 0.7
Compound (SMILES): O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: IAHTYMSKHYMGBZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.27, ALogP 5.2, HBA 5, HBD 1, PSA 85.13, QED 0.46
Compound (SMILES): Cc1ccc2cccc(Oc3ncnc4scc(-c5ccc(Cl)cc5)c34)c2n1
InChIKey: STZICRGBLZXRCN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.89, ALogP 6.66, HBA 5, HBD 0, PSA 47.9, QED 0.34
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccs4)c3)nc2c1
InChIKey: WAGOIPZKCCKUBO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.49, ALogP 4.99, HBA 5, HBD 2, PSA 67.16, QED 0.48
Compound (SMILES): O=C1c2ccccc2CN1c1ccccc1
InChIKey: FIWLYGQHSKZFAQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 209.25, ALogP 2.85, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): O=C(NN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccccc1
InChIKey: OWMNRTGDIQUYRP-GMONCZTGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.43, ALogP 3.22, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Clc1ccc(-c2cn3ncsc3n2)cc1
InChIKey: CZFBYLQRWRKQHV-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 235.7, ALogP 3.11, HBA 4, HBD 0, PSA 30.19, QED 0.65
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4-c4ccccc4)cc3s2)c(C)c1
InChIKey: SVUFRMSJTKAWGM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 575.75, ALogP 5.66, HBA 10, HBD 2, PSA 114.69, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccncn2)cc1OC
InChIKey: QZAMIMSCSXRVAN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.32, ALogP 1.29, HBA 6, HBD 1, PSA 90.41, QED 0.89
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: PMLBASAQPCZXIZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 439.99, ALogP 3.15, HBA 5, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccccc1
InChIKey: FTJHNMRPJZVLIY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.41, ALogP 3.48, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1C
InChIKey: RYXQYWJIGVPXRT-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 353.81, ALogP 4.54, HBA 4, HBD 0, PSA 56.26, QED 0.39
Compound (SMILES): CCOc1ccc(CCNc2nc3c(-c4ccc(C)cc4)nnn3c3ccccc23)cc1OCC
InChIKey: NUSPMULUDBAVMR-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 467.57, ALogP 5.7, HBA 7, HBD 1, PSA 73.57, QED 0.3
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3O)sc2c1
InChIKey: KVPJVNVLBXIDIP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.34, ALogP 3.26, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: XGZTTXGMRAOTBG-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 470.53, ALogP 4.17, HBA 9, HBD 1, PSA 102.33, QED 0.32
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: ZXUWZLKIDJMOQD-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.46, ALogP 2.06, HBA 6, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): Cc1cccc(C)c1OC(=O)C(c1ccccc1)c1ccccc1
InChIKey: JZUOYRVYBNOGRQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.4, ALogP 5.04, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CCCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: FWBZEEQJXMSNRO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.44, ALogP 4.18, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(N3CCC(C)CC3)nc12
InChIKey: WISICRYVALTLSE-SFQUDFHCSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Galactosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 469.57, ALogP 1.45, HBA 8, HBD 1, PSA 124.64, QED 0.53
Compound (SMILES): CC1(C)CC(=O)c2cn3ncnc3nc2C1
InChIKey: JBVYFORQOOWRNR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 216.24, ALogP 1.28, HBA 5, HBD 0, PSA 60.15, QED 0.67
Compound (SMILES): NC(=O)C1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)CC1
InChIKey: AZJYNEIYCBNRIT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.38, ALogP 2.47, HBA 6, HBD 2, PSA 106.39, QED 0.81
Compound (SMILES): Cc1cccn2cc(-c3cc4ccccc4oc3=O)nc12
InChIKey: MYVGHDCBGHLCNI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.3, ALogP 3.42, HBA 4, HBD 0, PSA 47.51, QED 0.5
Compound (SMILES): COc1ccc(-c2nc3nc(C)cc(C)n3n2)cc1
InChIKey: RPELWPYFWNZHOL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.29, ALogP 2.42, HBA 5, HBD 0, PSA 52.31, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1
InChIKey: MSDLVWHFAGWMGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 4.54, HBA 5, HBD 1, PSA 65.9, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)cc1OC
InChIKey: MLTXQEDJDODHBB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.36, ALogP 4.37, HBA 4, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): COc1ccc(OC)c2c(C)cc(N3CCCCCC3)nc12
InChIKey: PBFYXGZMUFFNNM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.94, HBA 4, HBD 0, PSA 34.59, QED 0.86
Compound (SMILES): O=C(NCc1cccs1)c1ccc(C[S+]([O-])Cc2cccc(Cl)c2)o1
InChIKey: JAVPARKBQAZZJD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.92, ALogP 4.37, HBA 4, HBD 1, PSA 65.3, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1C
InChIKey: PRMAUWZBWDVHQK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.83, ALogP 3.55, HBA 4, HBD 1, PSA 68.29, QED 0.9
Compound (SMILES): CC(=O)c1nnn(-c2nc(N)nc(N(c3ccccc3)c3ccccc3)n2)c1C
InChIKey: BXKPXOLOHHWWCM-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 386.42, ALogP 3.02, HBA 9, HBD 1, PSA 115.71, QED 0.52
Compound (SMILES): O=C1CC(C(=O)Nc2ccccc2)NC(N2CCCCC2)=N1
InChIKey: KCVWBDCDEHBURU-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 300.36, ALogP 1.36, HBA 4, HBD 2, PSA 73.8, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2ccccc23)cc1
InChIKey: MNMDRPHWUXEJIT-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 429.51, ALogP 4.47, HBA 7, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): Cc1cc(C)cc(Oc2nn[nH]n2)c1
InChIKey: JCVKYNOWXCOUOL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 190.21, ALogP 1.61, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2[S+]3[O-])cc1
InChIKey: LNSNFUOJWJCVSJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 544.03, ALogP 5.88, HBA 4, HBD 2, PSA 101.57, QED 0.31
Compound (SMILES): CCCCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1
InChIKey: WLMHYGXRUWDIRC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.76, ALogP 2.69, HBA 6, HBD 3, PSA 96.95, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)cc1
InChIKey: OTNJIZBADJCIDK-SDNWHVSQSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 522.67, ALogP 4.24, HBA 6, HBD 1, PSA 95.75, QED 0.48