lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: SBEIFFDOHCBIQN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.89, ALogP 5.61, HBA 4, HBD 1, PSA 56.38, QED 0.75
Compound (SMILES): Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: ZAFULIRXGRRKIP-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 299.72, ALogP 2.26, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1
InChIKey: JCAFGYWSIWYMOX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.27, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCc1cc(SC#N)ccc1N
InChIKey: MYASWBMTJGBRHC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 178.26, ALogP 2.4, HBA 3, HBD 1, PSA 49.81, QED 0.43
Compound (SMILES): CSc1ccc2nc(O)cc(C)c2c1
InChIKey: SDTDDKCWIYAIOT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.28, ALogP 2.97, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)CC1
InChIKey: MIKJYSUXJDOGDD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 432.55, ALogP 3.43, HBA 7, HBD 0, PSA 88.77, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3cccs3)o2)c(OC)c1
InChIKey: AXASNGJFYKVYNA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.43, ALogP 3.79, HBA 8, HBD 0, PSA 74.45, QED 0.47
Compound (SMILES): O=C(CN1CCN(C2CCCCC2)CC1)c1ccc2cc[nH]c2c1
InChIKey: YBEOCDXVTWMXIC-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 325.46, ALogP 3.3, HBA 3, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): COc1ccc(C=O)cc1COc1ccc(C)cc1[N+](=O)[O-]
InChIKey: ANVVHXVNYURAKK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.3, ALogP 3.3, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: RQLJIJHAACMTEA-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 406.88, ALogP 4.5, HBA 7, HBD 1, PSA 98.02, QED 0.37
Compound (SMILES): CC(=O)Oc1ccc2oc(/C=C/N(C)C)c([N+](=O)[O-])c2c1
InChIKey: FUEGUVHMUOHCNU-VOTSOKGWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 290.28, ALogP 2.8, HBA 6, HBD 0, PSA 85.82, QED 0.37
Compound (SMILES): COc1cccc(C(=O)c2sc(NC(C)C)nc2N)c1
InChIKey: UMWFADAYTHDOHK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.38, ALogP 2.79, HBA 6, HBD 2, PSA 77.24, QED 0.83
Compound (SMILES): Clc1ccc2ncc(-c3nnnn3-c3ccccc3)c(-c3ccccc3)c2c1
InChIKey: QCPYMEACPSNFNB-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.84, ALogP 5.2, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)cc1OC
InChIKey: BKKSNCRYGVQVQL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 371.42, ALogP 3.01, HBA 8, HBD 1, PSA 67.63, QED 0.71
Compound (SMILES): O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NCc1ccco1
InChIKey: KSQFSETXQMMQHW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  16369 nM (pChEMBL 4.785999774932861)
Descriptors: MW 420.47, ALogP 2.62, HBA 7, HBD 2, PSA 114.71, QED 0.54
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)c2c[nH]c3ccccc23)cc(OC)c1O
InChIKey: KRAWRZZWYDVZHX-NTUHNPAUSA-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 = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.36, ALogP 3.68, HBA 5, HBD 2, PSA 95.34, QED 0.42
Compound (SMILES): Cc1nc2oc3c(NCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: QSAOFWARXAAOLZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.44, ALogP 4.54, HBA 6, HBD 1, PSA 73.07, QED 0.57
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)COc3cccc(C)c3)s2)cc1
InChIKey: WFXMRDBNEANBLM-DHZHZOJOSA-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 381.46, ALogP 4.04, HBA 6, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1O
InChIKey: OFMUHKLHZNFNIL-XYOKQWHBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.36, ALogP 2.75, HBA 6, HBD 2, PSA 101.65, QED 0.74
Compound (SMILES): CCOCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12
InChIKey: ACHPSLMZBQZZJK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 468.54, ALogP 1.96, HBA 8, HBD 3, PSA 155.22, QED 0.33
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)NCc1ccco1
InChIKey: ZOKHYMSVDISHRH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.36, ALogP 2.46, HBA 5, HBD 1, PSA 60.7, QED 0.86
Compound (SMILES): O=C(Nc1cnc2ccccn2c1=O)c1ccc(Cl)cc1Cl
InChIKey: QAVGTRBXXPHVKZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.16, ALogP 3.25, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)sc2c1CCCC2
InChIKey: FUGKYNGSNZCCCZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 487.61, ALogP 5.18, HBA 8, HBD 2, PSA 103.83, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIKey: MYXAGJXPCQEXRK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.46, ALogP 1.83, HBA 6, HBD 0, PSA 67.67, QED 0.68
Compound (SMILES): COc1ccc2nc(-c3ccc(C)cc3)cc(O)c2c1
InChIKey: BMPKXTZZOAXSOH-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 265.31, ALogP 3.92, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)s1
InChIKey: RHKSTTQPBVJHTC-KPKJPENVSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1990.52 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.96, ALogP 4.21, HBA 6, HBD 2, PSA 101.05, QED 0.53
Compound (SMILES): CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIKey: IMBRLRMSQNZIOK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.5, ALogP 3.15, HBA 9, HBD 1, PSA 113.56, QED 0.49
Compound (SMILES): CN(CC(=O)NC(=O)NCc1ccco1)Cc1nc(O)c2ccccc2n1
InChIKey: DEGLUDWTWSSIOS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 13740.82 nM (pChEMBL 4.860000133514404)
Descriptors: MW 369.38, ALogP 1.39, HBA 7, HBD 3, PSA 120.59, QED 0.6
Compound (SMILES): COc1ccc(NCc2cc3cc(OC)ccc3nc2O)cc1
InChIKey: MLNPHRCUBXIGFA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.35, ALogP 3.57, HBA 5, HBD 2, PSA 63.61, QED 0.75
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1
InChIKey: QOJUHPLKZASWIX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.37, ALogP 3.3, HBA 3, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): Cc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1
InChIKey: NUKHSIDVEMUYCP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 379.26, ALogP 4.86, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O
InChIKey: MYFSXFXHHCNNSH-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35876 nM (pChEMBL 4.445000171661377)
Descriptors: MW 475.53, ALogP 4.21, HBA 7, HBD 2, PSA 110.52, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: JLTXVLMENAZLNM-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 310.44, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCN(c5ccccc5)CC43)C2=O)cc1
InChIKey: FUTJVEUEUOHYOG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.54, ALogP 3.52, HBA 5, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1
InChIKey: MDKWOJOPMISKKF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.38, ALogP 4.78, HBA 5, HBD 1, PSA 73.59, QED 0.56
Compound (SMILES): CCCCCn1ccc(=O)c2c(C(F)(F)F)nccc21
InChIKey: AJRRZTBRPDJHLJ-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 284.28, ALogP 3.61, HBA 3, HBD 0, PSA 34.89, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)c3sc(N4CCCCC4)nc3n2)cc1OC
InChIKey: ZBLKPNYMTKPSHR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.47, ALogP 4.06, HBA 7, HBD 1, PSA 84.78, QED 0.69
Compound (SMILES): CC(=O)N1N=C(c2ccccc2O)OC1(C)CC(=O)Nc1ccccc1
InChIKey: GRXLCSNHHPZVSK-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 353.38, ALogP 2.68, HBA 5, HBD 2, PSA 91.23, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: LUSANYAGICKOIC-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 356.38, ALogP 3.52, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1
InChIKey: HOGRCZWRUZHKJR-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 392.48, ALogP 3.58, HBA 6, HBD 0, PSA 86.95, QED 0.67
Compound (SMILES): CC(=O)Oc1ccc(OC(C)=O)c(SCCCCCCl)c1
InChIKey: NTKFRGKTYIYURF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.83, ALogP 4.04, HBA 5, HBD 0, PSA 52.6, QED 0.24
Compound (SMILES): O=C(Nc1nnc(Cc2c[nH]c3ccccc23)s1)c1ccc(Cl)cc1Cl
InChIKey: DASWGSQDVRHWJN-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 49160 nM (pChEMBL 4.309999942779541)
Descriptors: MW 403.29, ALogP 5.17, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Fc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: OYFMPLLDEYKVOB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.35, ALogP 4.43, HBA 5, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1
InChIKey: ALXPYDHLXBGYHF-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.45, ALogP 2.76, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: XRZCOTUFNZMUBY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.45, ALogP 4.58, HBA 5, HBD 1, PSA 67.6, QED 0.54
Compound (SMILES): CC(C)c1ccc(N2C(=O)/C(=C/N(C)C)SC2=S)cc1
InChIKey: YMJFGYOKXBCJOT-LCYFTJDESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.46, ALogP 3.58, HBA 4, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CCN(CCO)C1CC(=O)N(c2ccccc2C)C1=O
InChIKey: YRLXVWOMVOBPBQ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.34, ALogP 0.94, HBA 4, HBD 1, PSA 60.85, QED 0.81
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)NC1=S
InChIKey: XQSADVAZOQSCQV-DAXSKMNVSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 279.28, ALogP 0.99, HBA 5, HBD 2, PSA 95.71, QED 0.36
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CCCc3c2[nH]c2ccc(Cl)cc32)CC1
InChIKey: FRSZNZNJHSDBGI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.89, ALogP 3.82, HBA 3, HBD 1, PSA 69.55, QED 0.7
Compound (SMILES): Clc1ccc(OCc2nc(-c3ccncc3)no2)c(Cl)c1
InChIKey: YMFULVYIDPAIIM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.15, ALogP 4.02, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): CCCCCOc1ccc(CSCCN=C(S)Nc2ccccc2)cc1
InChIKey: HNLHVUNAGKSCKK-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 388.6, ALogP 5.89, HBA 3, HBD 2, PSA 33.62, QED 0.22
Compound (SMILES): Cc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1
InChIKey: JRKPBJLGZNRQTH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 238.29, ALogP 2.72, HBA 4, HBD 0, PSA 43.08, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: NDKTXALMXZSVSV-ZRDIBKRKSA-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 366.42, ALogP 4.49, HBA 5, HBD 0, PSA 72.68, QED 0.33
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)N1C(=O)CCCC1=O
InChIKey: PNIBPPKZAFXEIM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 401.81, ALogP 3.34, HBA 5, HBD 0, PSA 100.83, QED 0.43
Compound (SMILES): O=c1c2c(-c3ccco3)csc2nc(SCc2cn3cccnc3n2)n1-c1ccccc1
InChIKey: INBZQYQWSCXYGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.54, ALogP 5.04, HBA 9, HBD 0, PSA 78.22, QED 0.27
Compound (SMILES): O=C(C1CCCCC1)N1CCC(c2nc(O)c3nnn(Cc4c(F)cccc4Cl)c3n2)CC1
InChIKey: BUHADGMKWIQVLH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3787 nM (pChEMBL 5.420000076293945)
Descriptors: MW 472.95, ALogP 4.05, HBA 7, HBD 1, PSA 97.03, QED 0.61
Compound (SMILES): Cc1ccc(OCCNC(=O)c2ccccc2N)cc1
InChIKey: CCWSNWCMETVPDP-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 270.33, ALogP 2.39, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: LZIBMYOOOXZTNN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.28, ALogP 2.72, HBA 6, HBD 1, PSA 86.48, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccccc2)c1C
InChIKey: UFNQKKXCYHZGQD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.41, ALogP 3.78, HBA 4, HBD 1, PSA 59.16, QED 0.5
Compound (SMILES): O=C1/C(=C/Nc2nnc(Cc3ccccc3)s2)c2ccccc2C(=O)N1c1ccc(Cl)cn1
InChIKey: INXDNZODRNWTBE-XMHGGMMESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 473.95, ALogP 4.82, HBA 7, HBD 1, PSA 88.08, QED 0.33
Compound (SMILES): O=C(c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3)N1CCCCC1
InChIKey: OGDXGGGUDNDVAT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.84, ALogP 4.2, HBA 4, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(F)cc1)Cc1ccco1
InChIKey: YNHWSBATNPTUPW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.5, ALogP 5.97, HBA 6, HBD 0, PSA 59.98, QED 0.3
Compound (SMILES): CC1CCCCN1C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: USKUEZOWYKVFOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.22, ALogP 4.66, HBA 3, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): Br.Cc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: WLMOPLUUCOSEOE-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 208.26, ALogP 3.31, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(NCCN3CCCCC3)o2)cc1
InChIKey: HGIZFFRAMZIBOQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.4, ALogP 3.42, HBA 5, HBD 1, PSA 65.09, QED 0.92
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccccc1
InChIKey: KKUVBNDJMHSUHC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.47, ALogP 6.24, HBA 4, HBD 2, PSA 62.24, QED 0.18
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IQEZFIOAIBFUAF-UHFFFAOYSA-M
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 352.46, ALogP 5.52, HBA 1, HBD 0, PSA 13.11, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)o2)cc1OC
InChIKey: FFRBGQHKTDLIBA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 448.48, ALogP 4.18, HBA 5, HBD 3, PSA 113.79, QED 0.37
Compound (SMILES): COCCCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N
InChIKey: PUDKSUOPPOPELX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.21, ALogP 3.88, HBA 6, HBD 1, PSA 80.31, QED 0.72
Compound (SMILES): O=C(c1cc(C(=O)NCCc2ccccc2)c(=O)n(CCc2ccccc2)c1)c1cc(Cl)ccc1O
InChIKey: YIYVJRHVGVYBNW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 500.98, ALogP 4.65, HBA 5, HBD 2, PSA 88.4, QED 0.33
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1ccccc1F
InChIKey: FVWUAEMADGZQHX-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 239.25, ALogP 2.82, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): O=c1c2cccnc2n(-c2ccccc2)n1Cc1c(Cl)cccc1Cl
InChIKey: ZQVGQBGNWOWBKU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 370.24, ALogP 4.54, HBA 4, HBD 0, PSA 39.82, QED 0.53
Compound (SMILES): O=C(O)c1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1
InChIKey: TYLPTGMQARBNQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.72, ALogP 3.33, HBA 4, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)/C=C/c2ccccc2)n1
InChIKey: XSAMPDYYLMBKCE-CMDGGOBGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.33, ALogP 2.35, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): CCn1cc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1
InChIKey: FOLDBZBVJKOTQF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.45, ALogP 3.19, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(F)cc4)CC3)cc21
InChIKey: YMBBRFTWUIAWGK-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  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 500.53, ALogP 2.83, HBA 6, HBD 2, PSA 94.88, QED 0.53
Compound (SMILES): O=C(CCNc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: SVCZXAXMRFPDKP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.3, ALogP 3.1, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): C=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1
InChIKey: LGJBTFOFTLOYMR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 212.51 nM (pChEMBL 6.670000076293945)
Descriptors: MW 429.48, ALogP 3.86, HBA 9, HBD 2, PSA 101.23, QED 0.42
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3)nc3ccccc23)C1
InChIKey: CXHSQLAKNRISGA-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  30460 nM (pChEMBL 4.515999794006348)
Descriptors: MW 433.51, ALogP 4.4, HBA 6, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3cccc(OC)c3)ccc2C)cc1
InChIKey: PFAMKNZCQVOWBN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 483.55, ALogP 3.18, HBA 6, HBD 3, PSA 122.83, QED 0.43
Compound (SMILES): CC(C)n1c(CCC(=O)O)ccc1-c1ccccc1
InChIKey: QBGUTQMFRWEQOX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.33, ALogP 3.75, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3c(C)ccc([N+](=O)[O-])c23)cc1
InChIKey: GSMDYTDOYPSMKW-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 307.35, ALogP 4.81, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)NCc3ccc4c(c3)OCO4)n2)c1
InChIKey: HVKFBIGLGBTJPR-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  21147 nM (pChEMBL 4.675000190734863)
Descriptors: MW 459.91, ALogP 3.07, HBA 7, HBD 1, PSA 107.48, QED 0.56
Compound (SMILES): CCCCCC(=O)Nc1ccc(-c2csc(N)n2)cc1
InChIKey: DHOLANZQZREZAL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.4, ALogP 3.91, HBA 4, HBD 2, PSA 68.01, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc(S)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: FULUDSQAMYAPHN-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  16160 nM (pChEMBL 4.791999816894531)
Descriptors: MW 336.8, ALogP 1.42, HBA 7, HBD 1, PSA 61.82, QED 0.72
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(-c3ccco3)c2CS1
InChIKey: HGTVASIJTSGWKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.59, ALogP 4.74, HBA 6, HBD 0, PSA 73.37, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1
InChIKey: UGICRKWJFNHPOX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.81, ALogP 3.71, HBA 6, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): COC(=O)Sc1nnc(-c2ccc(Br)cc2)o1
InChIKey: DRRLCHDCKRUBPL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.15, ALogP 3.36, HBA 6, HBD 0, PSA 65.22, QED 0.63
Compound (SMILES): COc1ccc(-c2c(C)c3ccc(OCC(C)=O)cc3oc2=O)cc1
InChIKey: QVHYPHXAPNBFSS-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 338.36, ALogP 3.74, HBA 5, HBD 0, PSA 65.74, QED 0.66
Compound (SMILES): COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)cc1
InChIKey: NYRLUCYGETUJIM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.55, ALogP 5.52, HBA 3, HBD 2, PSA 53.43, QED 0.39
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: CATKSXIRUDFSIO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 434.47, ALogP 2.29, HBA 7, HBD 1, PSA 132.68, QED 0.36
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1
InChIKey: WYFZHGBEAWXGNA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.89, ALogP 4.14, HBA 5, HBD 1, PSA 106.38, QED 0.58