lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: SSZOIAVMSLBHAT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498.59, ALogP 4.77, HBA 9, HBD 1, PSA 102.33, QED 0.28
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NCc4ccco4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: QSXFZPHCBLVPRK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.47, ALogP 3.82, HBA 5, HBD 1, PSA 81.31, QED 0.72
Compound (SMILES): C=C(C)Cn1c(S)nnc1-c1cccs1
InChIKey: XPMCJTVMOPHXLA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.35, ALogP 2.87, HBA 5, HBD 1, PSA 30.71, QED 0.66
Compound (SMILES): Cc1ccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)cc1
InChIKey: YLRIIEKOEYGRFS-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 295.34, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccccc2)nc2ccccc12
InChIKey: LDEHPRNCJJXOFE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.41, ALogP 3.95, HBA 5, HBD 0, PSA 52.08, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccccc1)CC(C(Cl)Cl)=N2
InChIKey: POCZRLSDYXJPKB-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.22, ALogP 5.4, HBA 2, HBD 0, PSA 24.72, QED 0.66
Compound (SMILES): CCc1cc(C(=O)Cc2nc3ccccc3[nH]2)c(O)cc1O
InChIKey: NOAMWSDXXUFTRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.33, ALogP 2.96, HBA 4, HBD 3, PSA 86.21, QED 0.65
Compound (SMILES): COC(=O)c1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c(C)c(C)sc3nc12
InChIKey: BOLFGSXQNINCCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.43, ALogP 3.39, HBA 8, HBD 1, PSA 97.97, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(Cl)cc2)nc1-c1cccs1
InChIKey: VTYLAPPZMSIUIZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 59100.3 nM (pChEMBL 4.230000019073486)
Descriptors: MW 350.85, ALogP 4.9, HBA 5, HBD 2, PSA 62.22, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1
InChIKey: IQPWJPPZXNWEIA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6958 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.38, ALogP 2.43, HBA 8, HBD 1, PSA 98.48, QED 0.61
Compound (SMILES): O=C(OCc1csc(-c2ccccc2)n1)c1ccccc1O
InChIKey: AZWZWJWKZKCJKA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.36, ALogP 3.87, HBA 5, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): CC(C)n1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: DAEFPNAAMHBGJW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.42, ALogP 4.11, HBA 4, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: MLOHWVOLTHAXEV-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 339.4, ALogP 2.18, HBA 4, HBD 3, PSA 79.46, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1)C(F)F
InChIKey: AFYSBOFSBZXDRD-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 445.94, ALogP 3.86, HBA 4, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)cnn2c1O
InChIKey: NJPVMBJLVSOTIU-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 390.24, ALogP 3.28, HBA 6, HBD 1, PSA 76.72, QED 0.69
Compound (SMILES): CN(C)CCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: PZUMUFDOVFAONE-MDZDMXLPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.37, ALogP 3.08, HBA 5, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)c1c(O)c2c(n(Cc3ccccc3)c1=O)CCCC2
InChIKey: NIVRSVVKSYHBRU-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 375.43, ALogP 3.13, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccccc1Cl
InChIKey: LZFXQKFIHPRDJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.91, ALogP 3.78, HBA 6, HBD 0, PSA 76.15, QED 0.42
Compound (SMILES): Cc1ccc(N)cc1-n1c(C)ccc1C
InChIKey: RKORJKONKLIMLO-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 200.28, ALogP 2.98, HBA 2, HBD 1, PSA 30.95, QED 0.7
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: YJLAGRNZXPNFEG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.9, ALogP 3.37, HBA 5, HBD 2, PSA 77.67, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1csnn1
InChIKey: RDWJFFDGBRRSPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.78, ALogP 2.32, HBA 5, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): COCCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIKey: WETZZPZVAAOMLY-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 305.35, ALogP 3.35, HBA 3, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
InChIKey: MEVRLBIBNMVYDC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.87, ALogP 3.77, HBA 5, HBD 0, PSA 42.66, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(=O)cc(O)n2C)cc1
InChIKey: KBLDFCXMAHXNPR-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 305.36, ALogP 1.53, HBA 6, HBD 2, PSA 84.22, QED 0.66
Compound (SMILES): COC(=O)c1sc2nc(C)nc(SCC(=O)N3CCC(C(=O)O)CC3)c2c1C
InChIKey: IITGIJXNMDDSEQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.52, ALogP 2.51, HBA 8, HBD 1, PSA 109.69, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cc(C(C)C)on2)c(OC)cc1Cl
InChIKey: NQKWRELILZFNQJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 324.76, ALogP 3.72, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: BKTVAGCHZGSVFM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.37, ALogP 3.64, HBA 4, HBD 1, PSA 72.3, QED 0.87
Compound (SMILES): O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCCCC1
InChIKey: BLENAHNQPVGUKL-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 = 29546 nM (pChEMBL 4.53000020980835)
Descriptors: MW 324.81, ALogP 1.91, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccco1
InChIKey: HEDBGTSQVYBAMV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.47, ALogP 3.18, HBA 8, HBD 2, PSA 114.94, QED 0.41
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3cc4ccccc4o3)cc12
InChIKey: AQJOZSBVEFLZGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.41, ALogP 3.68, HBA 6, HBD 2, PSA 93.82, QED 0.52
Compound (SMILES): CCOc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)NC3=S)sc2c1
InChIKey: NFXVSRUNUUUPQI-GDNBJRDFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): CCN1C=C(Cc2ccccc2C)C2=C(C1)C(c1ccccc1C)C(C#N)=C(N)O2.CCO
InChIKey: FFIDBJQUSICULH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.52, ALogP 4.83, HBA 4, HBD 1, PSA 62.28, QED 0.8
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIKey: ZLBAFSRLCMRLIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.5, ALogP 2.96, HBA 9, HBD 1, PSA 145.15, QED 0.36
Compound (SMILES): C=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1
InChIKey: WIVWICYGVNXNIH-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 = 15020 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.42, ALogP 3.06, HBA 4, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): CCOc1c2ccc(C(=O)NCc3ccccc3)cc2nn1CCOC
InChIKey: FQJXYLZZAAHNIN-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 353.42, ALogP 3.01, HBA 5, HBD 1, PSA 65.38, QED 0.68
Compound (SMILES): COCc1nc(-c2ccc(-c3ccccc3)nc2OC)no1
InChIKey: HTCJCJZGVLMFOC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.31, ALogP 2.95, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): CCCc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: LHYIQOJGTMQHCN-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 403.49, ALogP 4.58, HBA 7, HBD 1, PSA 85.96, QED 0.52
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIKey: BXNQHLNGPJLMLN-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 332.81, ALogP 3.67, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCc4ccccc4C3)ccc12
InChIKey: OPBXSGXOIUKMES-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.45, ALogP 3.92, HBA 5, HBD 0, PSA 68.98, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C)cc5)ccc4o3)cc2)cc1
InChIKey: HESGVZKIEKDRPB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 533.63, ALogP 5.71, HBA 6, HBD 2, PSA 118.37, QED 0.28
Compound (SMILES): N=C(NOC(=O)c1ccccc1)c1ccccn1
InChIKey: AVIVHVXKBBXBMQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform: FLuc Counterscreen. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631, 1379 ]
Measurement: Potency = 4105.3 nM (pChEMBL 5.389999866485596)
Descriptors: MW 241.25, ALogP 1.77, HBA 4, HBD 2, PSA 75.07, QED 0.48
Compound (SMILES): COc1cccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5ccccc5Cl)C4)nc32)c1
InChIKey: CYBMUTHJOSTTOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.94, ALogP 3.66, HBA 8, HBD 1, PSA 106.26, QED 0.47
Compound (SMILES): COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: CSVADAVAPAOWCG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.69, ALogP 5.49, HBA 4, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccc2c(c1)OCO2
InChIKey: WOLZFGWIQVCIDK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.86, ALogP 4.68, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): O=C(CN1CCCCC1)Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: OLPKLGUZRQMJNM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.5, ALogP 4.35, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): NC(=O)c1cc2c3ccccc3ccn2c1-c1ccccc1
InChIKey: UZXDPDNFVGMTNW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 286.33, ALogP 3.86, HBA 2, HBD 1, PSA 47.5, QED 0.6
Compound (SMILES): CN1CCN(C(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)CC1
InChIKey: URYQGEHNTLJGCY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.47, ALogP 3.54, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1
InChIKey: WPNORZGYRGIRGB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.87, ALogP 5.4, HBA 7, HBD 1, PSA 98.98, QED 0.39
Compound (SMILES): COc1ccccc1Nc1nc2c(s1)CCC2
InChIKey: CZNGCIREEDNKQO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.33, ALogP 3.38, HBA 4, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Cc1cc(NC(=S)NC(=O)C2CC2)ccc1Br
InChIKey: ZCFITDNMIWOPRX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.22, ALogP 2.98, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccncc1
InChIKey: GCFCLEPCKITVPN-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 288.31, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): O=C1N=C(NS(=O)(=O)Cc2ccccc2)S/C1=C1\C(=O)Nc2ccccc21
InChIKey: SAGUUULXVVCYMQ-PFONDFGASA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 399.45, ALogP 2.1, HBA 5, HBD 2, PSA 104.7, QED 0.77
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc(C#N)cc4)nc3c2)cc1
InChIKey: JPNMQZBMYPGKDV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.48, ALogP 3.82, HBA 6, HBD 2, PSA 117.1, QED 0.46
Compound (SMILES): CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1
InChIKey: DJEWTHPWHALYFT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.42, ALogP 2.54, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): Cc1cc(N2CCCCCC2)nc2ccccc12.O=C(O)C(=O)O
InChIKey: HDLLMNKUWGOMDN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.35, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Cc1ccc(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: SBUISHYOUSIRIU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.4, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCCC1)c1ccccc1
InChIKey: LJYSHLYMYQNADO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 546.67, ALogP 5.72, HBA 7, HBD 1, PSA 111.02, QED 0.29
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(OC)ccc1OC
InChIKey: CKSOZQUCOUPTJG-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 301.34, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): CCO.Cc1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1
InChIKey: AKFUYIAFZHYRCR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.38, ALogP 2.89, HBA 6, HBD 3, PSA 117.82, QED 0.67
Compound (SMILES): Cc1ccc(OCC(C)C)c(CN(CCCl)CCCl)c1.Cl
InChIKey: VDJLXCGPHGWQPW-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 318.29, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3ccccc32)cc1
InChIKey: GOARQAIUWMZDRT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.32, ALogP 3.59, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: ZFBNEONZIBBYDW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.47, ALogP 3.47, HBA 7, HBD 2, PSA 104.29, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(C)c(-c3ccccc3)s2)cc1
InChIKey: CXQRHTROIXULGA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.4, ALogP 4.87, HBA 4, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccco1
InChIKey: BDYAVYNVKSTXEJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 329.43, ALogP 3.4, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): Cc1cccc(NC2=NN=C(c3c[nH]c4ccccc34)CS2)c1
InChIKey: AULKVJVVPRNLHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.42, ALogP 4.4, HBA 4, HBD 2, PSA 52.54, QED 0.74
Compound (SMILES): Cc1nc2cc(NCc3nc4ccccc4n3Cc3ccccc3)ccc2n1C
InChIKey: UWXAGEXYGQYYBP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.48, ALogP 4.89, HBA 5, HBD 1, PSA 47.67, QED 0.47
Compound (SMILES): Cn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2sccc21
InChIKey: YEPJAFMNAVNQBJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.42, ALogP 3.69, HBA 3, HBD 2, PSA 49.82, QED 0.59
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccs3)o2)c(C)n1-c1ccccc1
InChIKey: ARHXSNGBUBHGRR-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 395.51, ALogP 5.18, HBA 7, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: IWSCRHCKSMAHNO-VVGDYKIKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.32, ALogP 2.5, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)N2CCC1CC2
InChIKey: WYLOZSIGADKNRC-LCYFTJDESA-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 258.28, ALogP 2.23, HBA 4, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2/C=C(C)OC2=O)o1
InChIKey: PWZJTGPYFXAKIY-BENRWUELSA-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 282.3, ALogP 3.8, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): CCCCCCCN(C(=O)CCl)c1ccccc1C
InChIKey: UOBTZDWYQBWSHF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7855 nM (pChEMBL 5.110000133514404)
Descriptors: MW 281.83, ALogP 4.54, HBA 1, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIKey: PTXCPCLVLNOEHC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.6, ALogP 2.76, HBA 7, HBD 3, PSA 131.41, QED 0.54
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: ONGRWPGYCBOOTO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 528.01, ALogP 5.3, HBA 6, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): Oc1nc(/C=C/c2ccccc2OC(F)F)nc2c1cnn2-c1ccccc1
InChIKey: WYQUENRSDJMEDQ-ZHACJKMWSA-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 380.35, ALogP 4.29, HBA 6, HBD 1, PSA 73.06, QED 0.56
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccc(Cl)cc3)ccc21
InChIKey: ZSLLGQIIRYZCIT-ZROIWOOFSA-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 323.78, ALogP 3.59, HBA 4, HBD 0, PSA 50.72, QED 0.53
Compound (SMILES): COc1ccc(C2NC(S)=NC3=C2CCc2ccccc23)cc1OC
InChIKey: UPWWMFGRFVAGGJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 20010 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.46, ALogP 3.99, HBA 4, HBD 2, PSA 42.85, QED 0.82
Compound (SMILES): N#Cc1c(Cl)c(Cl)c2nnc(-c3ccc(Br)cc3)n2c1Cl
InChIKey: JRVFTZOQBIHIEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.47, ALogP 4.99, HBA 4, HBD 0, PSA 53.98, QED 0.54
Compound (SMILES): Cl.OC(COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCc2ccccc2C1
InChIKey: JGLQFGYYRUKNRX-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.39, ALogP 5.52, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1Cl
InChIKey: BCTGNAOVRTWBHY-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 378.82, ALogP 4.28, HBA 5, HBD 1, PSA 89.25, QED 0.68
Compound (SMILES): O=C(Nc1ccc(/C=C/c2nc3ccccc3o2)cc1)c1ccc(F)cc1
InChIKey: LIPZVCMMXVVMIA-VGOFMYFVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.37, ALogP 5.39, HBA 3, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): CCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: XILXEHSPXGCETJ-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 334.45, ALogP 2.01, HBA 7, HBD 0, PSA 69.78, QED 0.8
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCc2ccccc21
InChIKey: XZBZNJKTCSLYJV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.3, ALogP 2.54, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: ZFBGQOLXKQLHAG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.47, ALogP 3.02, HBA 6, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): c1ccc(Nc2nc3ccccc3n3cnnc23)cc1
InChIKey: SVRXZMPDBNOCBH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 261.29, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2nc3cc(Cl)c(N)cc3s2)cc1
InChIKey: JKSOIBPHRQWUFF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.79, ALogP 3.99, HBA 5, HBD 1, PSA 65.21, QED 0.57
Compound (SMILES): c1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: RCCJDYLQMYODQE-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  37200 nM (pChEMBL 4.428999900817871)
Descriptors: MW 348.45, ALogP 3.43, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIKey: RIQNYNZBIKGAOW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.55, ALogP 3.13, HBA 9, HBD 1, PSA 113.41, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)c1
InChIKey: MEKUCHQKXBAKLQ-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 394.46, ALogP 3.94, HBA 6, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(-c4ccc(C)c(C)c4)c(-c4ccco4)nc32)cc1
InChIKey: SVZNJVFJUBWOOB-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 396.45, ALogP 4.76, HBA 6, HBD 0, PSA 65.85, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cn1
InChIKey: FQDAFXQNCJCREI-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 417.42, ALogP 3.15, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1
InChIKey: JYUVVMHJBCQESP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.33, ALogP 2.69, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIKey: JEHGLWFPPCMNOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.43, ALogP 2.84, HBA 8, HBD 0, PSA 111.22, QED 0.48