lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Nc1ccc(N2CCOCC2)cc1)C(=O)N1c2ccccc2CC1C
InChIKey: VAWLSLVJJUAXEX-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  21150 nM (pChEMBL 4.675000190734863)
Descriptors: MW 365.48, ALogP 3.3, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1OC
InChIKey: RFEIWHMQKOIPCS-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 413.48, ALogP 5.2, HBA 6, HBD 0, PSA 58.4, QED 0.38
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(Nc3ccc(F)cc3)ncc21
InChIKey: AZLJIZJEUGZCCO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.33, ALogP 3.87, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIKey: GJIQRTKBWPFDJQ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.38, ALogP 4.3, HBA 7, HBD 1, PSA 128.27, QED 0.49
Compound (SMILES): CSc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1
InChIKey: ZJNTWTZKDYBZBX-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 6785 nM (pChEMBL 5.170000076293945)
Descriptors: MW 445.55, ALogP 4.36, HBA 9, HBD 1, PSA 96.53, QED 0.34
Compound (SMILES): Cc1cccc(N2CCN(Cc3nc(-c4cccc(Oc5ccccc5)c4)oc3C)CC2)n1
InChIKey: HGZKILZRECOODD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.55, ALogP 5.47, HBA 6, HBD 0, PSA 54.63, QED 0.4
Compound (SMILES): CCOC(=S)SCc1cn2ccccc2n1
InChIKey: XRWBPLNYHPXYOS-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 252.36, ALogP 2.89, HBA 5, HBD 0, PSA 26.53, QED 0.78
Compound (SMILES): Cc1ccc2c(n1)sc1c(N)ncnc12
InChIKey: FBXWDYDNTNRGBD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.27, ALogP 2.13, HBA 5, HBD 1, PSA 64.69, QED 0.62
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\NNc1ccc(C)c(C)c1
InChIKey: VKSFSMQGZSQJCW-DHDCSXOGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.36, ALogP 1.94, HBA 5, HBD 2, PSA 85.23, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)cc1C
InChIKey: IIMLHAKOIXMBJI-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 348.38, ALogP 3.64, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): COc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1OC
InChIKey: LIUUGIOJOWHONS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 1.98, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CC1Cc2ccccc2CO1
InChIKey: AWCKGOAGXDNJHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.8, ALogP 2.65, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCc1ccc2oc(-c3cc(N)ccc3O)nc2c1
InChIKey: LXXCOQFLSNNADZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.29, ALogP 3.35, HBA 4, HBD 2, PSA 72.28, QED 0.54
Compound (SMILES): COC(=O)c1cc2c(-c3ccccc3)cc3ccccn3c-2c1C(=O)OC
InChIKey: OTSFNRKLYUCFOU-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 359.38, ALogP 4.28, HBA 5, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2
InChIKey: XSGCILQLXJLOOK-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 333.39, ALogP 4.18, HBA 5, HBD 1, PSA 48.31, QED 0.73
Compound (SMILES): Cc1ccn2cc(-c3cnoc3C)nc2c1
InChIKey: VFOLLJDHPQGEIX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 213.24, ALogP 2.61, HBA 4, HBD 0, PSA 43.33, QED 0.62
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2s1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: UWLQCJJVPZRTNH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.01, ALogP 4.54, HBA 6, HBD 1, PSA 92.26, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(O)ccc3c(C)cc(=O)oc23)ccc1O
InChIKey: AHCFQUJHOPVTAL-QPJJXVBHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.34, ALogP 3.42, HBA 6, HBD 2, PSA 96.97, QED 0.42
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c(O)n1)Nc1ccccc1
InChIKey: WNLCZMSNBRFHCX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.29, ALogP 1.23, HBA 5, HBD 3, PSA 104.31, QED 0.69
Compound (SMILES): CCC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(NC(=O)CC)cc3)n2)cc1
InChIKey: MMQDJIQETUQQPL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.54, ALogP 6.17, HBA 4, HBD 2, PSA 83.98, QED 0.35
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: VUTKTGIGOGGBFG-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 281.34, ALogP 0.52, HBA 4, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): Cc1cc(C)nc(NC(S)=Nc2cccc(Cl)c2Cl)c1
InChIKey: VZRYKCRWZWKBKS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.25, ALogP 5.03, HBA 2, HBD 2, PSA 37.28, QED 0.46
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2cccc(Cl)c2)cc1C
InChIKey: WDHFBYKXRZMEJO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.82, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): COc1ccc(Oc2c(C)n[nH]c2-c2ccc(O)cc2O)cc1
InChIKey: AZSKFDMVCSRCDG-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  47380 nM (pChEMBL 4.323999881744385)
Descriptors: MW 312.33, ALogP 3.6, HBA 5, HBD 3, PSA 87.6, QED 0.68
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1CN1CCOCC1
InChIKey: SBGMBMKVUXHESB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.84, ALogP 4.09, HBA 4, HBD 1, PSA 45.59, QED 0.77
Compound (SMILES): COC(=O)CSc1nc(C(C)C)nc2ccccc12
InChIKey: RXCTXYJPRWUXHX-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 276.36, ALogP 3.02, HBA 5, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): Cn1c(-c2ccc3nc(N)sc3c2)nc2cc(N)ccc21
InChIKey: POHLIGPLBOKZHQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.37, ALogP 3.01, HBA 6, HBD 2, PSA 82.75, QED 0.53
Compound (SMILES): Cc1cc2cc(CNC(=O)NC3CCCCC3)ccc2n1C
InChIKey: RQZFXSYQOFLOJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.42, ALogP 3.62, HBA 2, HBD 2, PSA 46.06, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc(O)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIKey: BCQKLGVGCVHQQH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 489.94, ALogP 4.59, HBA 7, HBD 2, PSA 109.06, QED 0.56
Compound (SMILES): Br.Brc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: HBKOODFWTCGJEP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.3, ALogP 4.46, HBA 5, HBD 2, PSA 49.31, QED 0.79
Compound (SMILES): CC(C)Cn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: FTCSQMIDSDERNY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.5, ALogP 3.72, HBA 7, HBD 1, PSA 90.87, QED 0.58
Compound (SMILES): CCCCOc1cccc(OCCCC)c1C(=O)Nc1cc(C)on1
InChIKey: RVPRJTOEUWYJDA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 346.43, ALogP 4.59, HBA 5, HBD 1, PSA 73.59, QED 0.64
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: GMTDBSWYKHMFDJ-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 450, ALogP 4.37, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4c(c3)CCC4)CC2)n1
InChIKey: MHVASVOHEVLSRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 3.44, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CC(=O)[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
InChIKey: XRGCKGQDXUFGKO-FUMNGEBKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.84, ALogP 3.44, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1
InChIKey: VUYIWKRPQYXOHH-VAWYXSNFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.79, ALogP 4.44, HBA 4, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)COC(=O)CNC(=O)c2ccccc2)C3c2ccc(OC)cc2)cc1
InChIKey: JXSRPOWUFCILDD-NCELDCMTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 567.64, ALogP 4.8, HBA 7, HBD 1, PSA 106.53, QED 0.37
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3nc4ccccc4nc32)cc1C
InChIKey: MHGCJRKTRSOVNH-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 517.59, ALogP 4.82, HBA 8, HBD 2, PSA 112.76, QED 0.35
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCC1
InChIKey: VMWSGURBPYJMAD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.4, ALogP 2.81, HBA 7, HBD 1, PSA 81.93, QED 0.85
Compound (SMILES): COCCCn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: ROOZKYJQOKNFAM-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.51, ALogP 4.88, HBA 7, HBD 1, PSA 69.36, QED 0.28
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCN2CCNCC2)cc1
InChIKey: LWWPUWMGAWITGR-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 0.88, HBA 5, HBD 1, PSA 67.64, QED 0.62
Compound (SMILES): COc1ccc(Nc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1
InChIKey: GBIFOCOLAFOSBC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.76, ALogP 4.62, HBA 5, HBD 1, PSA 71.08, QED 0.76
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: PMPDPKXFAMVWFG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 593.7, ALogP 3.94, HBA 8, HBD 0, PSA 113.53, QED 0.24
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4ccccc4C)CC3)c(C)oc2cc1Br
InChIKey: CZIDGNROYZDNMF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 79754 nM (pChEMBL 4.099999904632568)
Descriptors: MW 443.34, ALogP 4.78, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): O=C(NCc1ccco1)c1cc2c(s1)CSC2
InChIKey: JJKLUPLZOHTREM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.36, ALogP 3.02, HBA 4, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)/C(C)=C\C
InChIKey: PNTWXEIQXBRCPS-PVRNWPCDSA-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 426.47, ALogP 4.39, HBA 7, HBD 0, PSA 92.04, QED 0.41
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)sc2c1CCCCC2
InChIKey: QYKNYORXMYNCKF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.36, ALogP 4.42, HBA 6, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1NCCc1ccccc1
InChIKey: UWTWPQXPFBUBCE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.33, ALogP 2.07, HBA 6, HBD 1, PSA 99.93, QED 0.32
Compound (SMILES): CC(C)n1nc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)c2ccccc2c1=O
InChIKey: LGHJHXPAVGYMMX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.44, ALogP 5.68, HBA 8, HBD 1, PSA 89.77, QED 0.27
Compound (SMILES): Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21
InChIKey: BGSGOOXGCUTSNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.51, ALogP 3.92, HBA 6, HBD 1, PSA 66.54, QED 0.49
Compound (SMILES): COc1cc2nc(-c3ccc(Br)o3)oc(=O)c2cc1OC
InChIKey: KVMVIANIQSGHHS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.14, ALogP 3.23, HBA 6, HBD 0, PSA 74.7, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(c2ncc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc23)CC1
InChIKey: JFTBDTNRFABXAC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 542.08, ALogP 5.19, HBA 6, HBD 0, PSA 52.15, QED 0.35
Compound (SMILES): COC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)cc12
InChIKey: DPVJEMJNTMTDTP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.34, ALogP 3.44, HBA 5, HBD 1, PSA 60.69, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccccc1
InChIKey: IMJAFJLGXSTKEU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.45, ALogP 2.77, HBA 6, HBD 3, PSA 133.68, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: TUPUJUNZMBKDGA-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.19, ALogP 4.51, HBA 3, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)C2CC2)c1
InChIKey: PBEBCFQXCNGADO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 17833 nM (pChEMBL 4.75)
Descriptors: MW 321.4, ALogP 1.11, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): COc1ccc2cc3cc(C(=O)Nc4ccccc4N4CCN(C)CC4)oc3nc2c1
InChIKey: ZEIZWYDBHITCPR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 416.48, ALogP 3.99, HBA 6, HBD 1, PSA 70.84, QED 0.54
Compound (SMILES): CCC(C)c1ccc2oc(-c3ccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)cc3)nc2c1
InChIKey: NLYNSMYOEMBILH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.53, ALogP 3.39, HBA 9, HBD 1, PSA 116.95, QED 0.39
Compound (SMILES): Oc1cc(CSc2nnnn2-c2ccccc2)nc(Nc2ccc(F)cc2)n1
InChIKey: SZCZQRMTFOINOL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.42, ALogP 3.33, HBA 9, HBD 2, PSA 101.64, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: PLAPMLGJVGLZOV-YWFAZRBLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.38, ALogP -0.2, HBA 11, HBD 8, PSA 201.28, QED 0.25
Compound (SMILES): O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O
InChIKey: VMEDTSNKTYMQLG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 1742 nM (pChEMBL 5.760000228881836)
Descriptors: MW 435.87, ALogP 4.65, HBA 6, HBD 3, PSA 104.57, QED 0.39
Compound (SMILES): CCCCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C
InChIKey: BHSSPHZDHLPGMM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.41, ALogP 3.87, HBA 5, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCCCC4C)nnc23)cc1
InChIKey: BUPJRUNUOCXYSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.59, ALogP 3.89, HBA 7, HBD 0, PSA 72.5, QED 0.42
Compound (SMILES): COc1cc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc(OC)c1O
InChIKey: JIJUNVBLNUUGJC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.47, ALogP 4.57, HBA 7, HBD 3, PSA 96.73, QED 0.42
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: PGMNGAPZBLXHRN-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 340.42, ALogP 3.48, HBA 4, HBD 1, PSA 62.4, QED 0.87
Compound (SMILES): O=C1C(=Cc2ccco2)C(=O)c2ccccc21
InChIKey: IVGUVWKWSGCMLD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.22, ALogP 2.74, HBA 3, HBD 0, PSA 47.28, QED 0.55
Compound (SMILES): Cc1ccc(SCc2c(C#N)c3ccccc3n2C)cc1
InChIKey: LLZKFUCDAATXRC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.41, ALogP 4.65, HBA 3, HBD 0, PSA 28.72, QED 0.66
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc(Cl)cc1
InChIKey: KXKJYOGUPLQEES-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.56, ALogP 3.09, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): O=C(c1ccco1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: PTDOIMLOIFBWKR-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 351.39, ALogP 4.11, HBA 7, HBD 0, PSA 74.06, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIKey: HFQAHTHCTMCOSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.33, ALogP 3.2, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIKey: DESUJIPNPKAJKI-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 445.59, ALogP 3.07, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): S=C(NCc1ccc(Cl)cc1Cl)Nc1ccccc1
InChIKey: UZZSBHPQFNQHIB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.24, ALogP 4.48, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1
InChIKey: LICUOVREAZZIPP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.51, ALogP 2.89, HBA 9, HBD 0, PSA 83.52, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)c2sc3nsc(C)c3c2N)cc1
InChIKey: OCRAUJFBMZFGBG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.4, ALogP 3.79, HBA 5, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): C=CCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BYDCIBXURIFARK-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2333]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 356.45, ALogP 2.33, HBA 6, HBD 1, PSA 72.68, QED 0.4
Compound (SMILES): COc1ccc2nc(O)c(CNc3ccccc3OC)cc2c1
InChIKey: AOPRRISLVAEQGE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.35, ALogP 3.57, HBA 5, HBD 2, PSA 63.61, QED 0.75
Compound (SMILES): O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NNc1ccccc1
InChIKey: NLIZMFPQZIQLFL-DTQAZKPQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.48, ALogP 2.62, HBA 5, HBD 3, PSA 73.47, QED 0.24
Compound (SMILES): O=C(c1ccccc1OCc1ccccc1Br)N1CCN(c2ncccn2)CC1
InChIKey: OBSNIISSPCGHGL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.34, ALogP 3.78, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): Clc1cccc(CN2COc3c(cc(Cl)c4cccnc34)C2)c1
InChIKey: KDKWXOJMQIWBFJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.23, ALogP 4.89, HBA 3, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1ccc2c(c1)OCCO2
InChIKey: AZZJNYIGGNZLCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.45, ALogP 2.36, HBA 9, HBD 0, PSA 84.06, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)o1
InChIKey: MZSRWLMZWPWCLR-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 336.35, ALogP 2.04, HBA 6, HBD 1, PSA 85.82, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1
InChIKey: HRVNXQWSMQVHBV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.46, ALogP 3.91, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): COc1ccc(CCNc2oc(Cc3cccc4ccccc34)nc2C#N)cc1OC
InChIKey: MVSMAYUECPPYMV-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 413.48, ALogP 4.96, HBA 6, HBD 1, PSA 80.31, QED 0.44
Compound (SMILES): C=C(C)C1Cc2c(C)nn(-c3nc(C)cc(C)n3)c2C1
InChIKey: SKSMAIWXKKFOMN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 268.36, ALogP 2.88, HBA 4, HBD 0, PSA 43.6, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3c(c2)nnn3C)c1
InChIKey: SVJNTXONDMTIDO-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 297.32, ALogP 2.62, HBA 5, HBD 2, PSA 81.07, QED 0.78
Compound (SMILES): CC(=O)N(Cc1cc(O)nc2ccccc12)c1cccc(C)c1
InChIKey: FXPLLSCGFSLNKC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.37, ALogP 3.8, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CC(C)Cc1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIKey: MTEXCGYPBCMAQA-ZHACJKMWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.4, ALogP 3.91, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCCn1cnc2cc(NCc3cccc(OC)c3O)ccc21
InChIKey: DEJAGSZFGHVFBM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.41, ALogP 4.16, HBA 5, HBD 2, PSA 59.31, QED 0.68
Compound (SMILES): NC1=C(Br)C(=O)c2ccccc2C1=O
InChIKey: YUZPBTZDKHZAQZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10010 nM (pChEMBL 5)
Descriptors: MW 252.07, ALogP 1.63, HBA 3, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): Brc1ccc2c(c1)C(c1ccc(N3CCOCC3)cc1)=NNC(c1cccs1)=N2
InChIKey: HIGYGOCPODSZKY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 467.39, ALogP 4.78, HBA 6, HBD 1, PSA 49.22, QED 0.6
Compound (SMILES): O=C(c1ccco1)n1nc(-c2ccccc2)nc1SCc1ccccc1
InChIKey: PMYQWUXUSNAQIM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.43, ALogP 4.52, HBA 6, HBD 0, PSA 60.92, QED 0.49
Compound (SMILES): O=C(COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1
InChIKey: RYWPBJIJRZXDCB-WUKNDPDISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.57, ALogP 3.34, HBA 5, HBD 1, PSA 78.95, QED 0.39