lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1OC
InChIKey: DDSAPUCNAANPSY-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 454.43, ALogP 4.21, HBA 8, HBD 1, PSA 99.37, QED 0.42
Compound (SMILES): Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C
InChIKey: CFPDEQBPNROZDC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.37, ALogP 3.12, HBA 3, HBD 1, PSA 48.02, QED 0.75
Compound (SMILES): Oc1c2c(nc3ccccc13)C(=C1CCCC1)CC2
InChIKey: AEJMHTYAQKKYTD-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 251.33, ALogP 4.21, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-]
InChIKey: VUFOSBDICLTFMS-UHFFFAOYSA-M
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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: KONQNTKFJFSELS-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.47, ALogP 3.4, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(C(=O)OC)cc2)c2ccccc2n1
InChIKey: QWNYUHJSHAJBMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP 3.34, HBA 7, HBD 1, PSA 90.41, QED 0.71
Compound (SMILES): C=CCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21
InChIKey: QLVQQMHAPFHDSY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.39, ALogP 3.61, HBA 5, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): Nc1ccc(Oc2ccc3nc(-c4ccccc4)c(-c4ccc([N+](=O)[O-])cc4)nc3c2)cc1
InChIKey: RWRLGYYQFKUVIX-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.46, ALogP 6.25, HBA 6, HBD 1, PSA 104.17, QED 0.2
Compound (SMILES): CS(=O)(=O)O.c1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1
InChIKey: SKLOVDQNXCPFNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.38, ALogP 4.45, HBA 2, HBD 0, PSA 17.29, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3)c3cc(Br)ccc3n2)cc1
InChIKey: BPQBRZJBEFZFPE-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 2992 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.33, ALogP 4.64, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): COc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1
InChIKey: NBVXPAQAUTYTPT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.31, ALogP 3.32, HBA 5, HBD 2, PSA 75.97, QED 0.6
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIKey: CSTHDURPBCRABU-VAWYXSNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 410.58, ALogP 5.08, HBA 5, HBD 1, PSA 45.47, QED 0.35
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2ccco2)NC1=S
InChIKey: DWFKLWSUAGGBQY-POHAHGRESA-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 250.32, ALogP 1.99, HBA 3, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1N=C(S)Nc1ccccc1OC
InChIKey: GJWWTIGSTCUHQU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.6, ALogP 6.08, HBA 5, HBD 3, PSA 81.18, QED 0.2
Compound (SMILES): COc1ccccc1OCCCn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: TYDAAHDSGUMKMK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.42, ALogP 4.94, HBA 5, HBD 0, PSA 53.6, QED 0.32
Compound (SMILES): Cc1ccc(CSc2nc3ccc[nH]c-3n2)cc1
InChIKey: ZLFAAJPGZNLASR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.35, ALogP 3.51, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)cn1
InChIKey: QOKBWBDWOUTSRP-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 377.37, ALogP 3.54, HBA 4, HBD 0, PSA 63.16, QED 0.77
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=O)c2cc(C)oc2C)cc1
InChIKey: PSSCPFLULYANCM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.48, ALogP 3.97, HBA 6, HBD 2, PSA 106.87, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc(S)n2CCCc2ccccc2)n(C)c1=O
InChIKey: PLTCWTBIDCZDDZ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  16050 nM (pChEMBL 4.795000076293945)
Descriptors: MW 330.41, ALogP 1.36, HBA 7, HBD 1, PSA 61.82, QED 0.73
Compound (SMILES): S=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1
InChIKey: VCGXWLPGCSGFOR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.94, ALogP 5.85, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1
InChIKey: ZNQJZQNOZIAORO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.38, ALogP 2.93, HBA 6, HBD 1, PSA 98.96, QED 0.91
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: BELGBLWDQYWWEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.33, ALogP 4.23, HBA 4, HBD 3, PSA 79.46, QED 0.6
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnn(C(=O)COc3ccc(Cl)cc3)c2)c1
InChIKey: RCNNKOQWZGQKAI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.79, ALogP 3.5, HBA 6, HBD 1, PSA 81.42, QED 0.69
Compound (SMILES): Cn1c(=O)c2nc(O)cnc2n(C)c1=S
InChIKey: WULVWVCDFTYVOT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 4263 nM (pChEMBL 5.369999885559082)
Descriptors: MW 224.25, ALogP 0.1, HBA 7, HBD 1, PSA 72.94, QED 0.64
Compound (SMILES): CCCc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)no1
InChIKey: BVRIVRRUMJNENF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.37, ALogP 3.3, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): c1cnc2nc(-c3ccc4c(c3)OCO4)cn2c1
InChIKey: SQORVQUIBGFWCS-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 239.23, ALogP 2.12, HBA 5, HBD 0, PSA 48.65, QED 0.65
Compound (SMILES): O=C(NC1CCCCCC1)c1cccnc1S
InChIKey: HNVKPSDKBQBNDF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.37, ALogP 2.82, HBA 3, HBD 2, PSA 41.99, QED 0.63
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIKey: ZLASPKKZJUOFFJ-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 351.42, ALogP 5.29, HBA 3, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)CCC2)Cc1nc(O)c2ccccc2n1
InChIKey: YMUILWFAGKFZKV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.46, ALogP 3.28, HBA 5, HBD 2, PSA 78.35, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)o1
InChIKey: AMEKFZSDKNRZRL-HZFUHODCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 484.54, ALogP 5.1, HBA 3, HBD 2, PSA 71.34, QED 0.32
Compound (SMILES): Cc1ccccc1CSc1nccn1-c1ccccc1
InChIKey: DESKGGSHOSSBBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.4, ALogP 4.47, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(CN2CCCCC2)N2CCCCC2)cc1
InChIKey: BPKDNYUQUUDNJX-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8101 nM (pChEMBL 5.090000152587891)
Descriptors: MW 364.56, ALogP 3.11, HBA 4, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: SYXGMWCLRWOVJB-MDWZMJQESA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 251.33, ALogP 3.65, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1cc(-c2cccs2)nc(-n2cccc2)n1
InChIKey: JLCRIVIUMFKILT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.32, ALogP 3.3, HBA 4, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1Cc1ccc2c(c1)OCO2
InChIKey: RMAPOHCLRODETG-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 463.52, ALogP 3.54, HBA 10, HBD 1, PSA 104.29, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: IWQXWHVHRFCOLH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.38, ALogP 3.28, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): COC(=O)c1ccc(/C=C/c2ccc3cccc(OC)c3n2)cc1
InChIKey: OHWPHJRVQKXVMO-XYOKQWHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 4.2, HBA 4, HBD 0, PSA 48.42, QED 0.68
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: FABYEEIARBZBHO-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 = 7199 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.27, ALogP 2.71, HBA 4, HBD 0, PSA 59.92, QED 0.63
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: AJHIOSCDEIVDRC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3460 nM (pChEMBL 5.460999965667725)
Descriptors: MW 430.55, ALogP 3.45, HBA 4, HBD 1, PSA 83.55, QED 0.59
Compound (SMILES): CCN(CC)C(=O)C1CCN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CC1
InChIKey: MKUMTSLGVISSNT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.53, ALogP 3.86, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): Cc1ccc(N=Nc2ccc(O)c3ncccc23)cc1C
InChIKey: UYDFJWPIIYVVAF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.33, ALogP 4.97, HBA 4, HBD 1, PSA 57.84, QED 0.67
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccccc2)cc1
InChIKey: FETQRPMUEGBANJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.44, ALogP 5.11, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIKey: PSHNNPOXZYOMBJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 429.93, ALogP 4.84, HBA 5, HBD 2, PSA 98.22, QED 0.62
Compound (SMILES): COC(=O)c1cc(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)oc1C
InChIKey: BYQZTUCVKZAUMT-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 437.47, ALogP 2.52, HBA 8, HBD 0, PSA 112.35, QED 0.61
Compound (SMILES): Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCCN31
InChIKey: RPLHNEGZMGTMRU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.46, ALogP 2.5, HBA 5, HBD 0, PSA 73.82, QED 0.64
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(F)cc1)c1ccc(O)c(O)c1
InChIKey: NRRQKDJQQPTFNZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.34, ALogP 2.19, HBA 8, HBD 2, PSA 101.13, QED 0.41
Compound (SMILES): Cc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: PWNFEFRGKMPFSG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.38, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): O=C(c1cccs1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1
InChIKey: IYIMGMJXODSWQK-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 384.85, ALogP 4.55, HBA 7, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): O=C(O)CCNc1ccc2c(c1)OCCO2
InChIKey: VOWKZYWNFALNAK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.23, ALogP 1.34, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: PRVUHVJRIHVGQV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.47, ALogP 2.94, HBA 8, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccncc1
InChIKey: JXVRJFUWGOKKGV-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 449.61, ALogP 5.03, HBA 8, HBD 0, PSA 65.6, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(CSC(S)=NC2CCS(=O)(=O)C2)c(Br)c(C(C)(C)C)c1
InChIKey: HLJXDOPRSFCRNH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.57, ALogP 5.75, HBA 4, HBD 1, PSA 46.5, QED 0.33
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1
InChIKey: DPFSNGVNTGSWSZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.4, ALogP 2.41, HBA 7, HBD 1, PSA 74.32, QED 0.82
Compound (SMILES): Cc1ccc(N=C(S)c2nc3ccccc3[nH]2)c(C)c1
InChIKey: XNGQZWJRKDZMEC-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 281.38, ALogP 4.19, HBA 2, HBD 2, PSA 41.04, QED 0.41
Compound (SMILES): C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: RSWHELHAJBZDQA-QIFBICTRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 662.79, ALogP 5.96, HBA 10, HBD 1, PSA 117.29, QED 0.06
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)C1CCCO1
InChIKey: BXJOSLTZPOCOMF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.78, ALogP 4.27, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: JANINTLXQJLHFX-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 412.54, ALogP 4.67, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): COC(=O)C(Cc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1)N1Cc2ccccc2C1=O
InChIKey: MLDYUEVKXNNTHR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 483.44, ALogP 4.66, HBA 5, HBD 0, PSA 72.91, QED 0.38
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIKey: DJUUZXKLCIZGTG-WJDWOHSUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.34, ALogP 3.02, HBA 6, HBD 2, PSA 125.92, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIKey: WYZRCOGHLUWLER-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.32, ALogP 4.74, HBA 6, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1
InChIKey: DDWIPRAPOUIPAQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.44, ALogP 4.84, HBA 3, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccco2)c2ccccc21
InChIKey: KILRHUYMOLHUQD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.42, ALogP 3.02, HBA 5, HBD 1, PSA 64.24, QED 0.7
Compound (SMILES): Cc1ccccc1-c1nnn(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: VGARZXOLYWJUPT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.49, ALogP 2.32, HBA 7, HBD 0, PSA 98.05, QED 0.58
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)Nc3cccc(C)n3)o2)cc1
InChIKey: KRYOYHDNXAUMBI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.39, ALogP 4.21, HBA 5, HBD 1, PSA 73.59, QED 0.69
Compound (SMILES): CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1cccs1
InChIKey: BSHOEHGZMWFMPN-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 368.49, ALogP 4.48, HBA 6, HBD 1, PSA 63.57, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)c2cc(C)sc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: QJIXYRIRVTXTHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.55, ALogP 3.59, HBA 6, HBD 1, PSA 82.86, QED 0.58
Compound (SMILES): CCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KGSWBMDCGPCPGG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.47, ALogP 1.87, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: QALGIEVBFZFEDP-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 390.83, ALogP 2.71, HBA 6, HBD 2, PSA 98.95, QED 0.6
Compound (SMILES): CCN(C(=O)c1coc(=O)c(Br)c1)c1ccc2c(c1)OCO2
InChIKey: VAMCYDRVNDZCQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.17, ALogP 2.8, HBA 5, HBD 0, PSA 68.98, QED 0.84
Compound (SMILES): COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4NCCc5cc(OC)c(O)cc54)ccc3O)cc1)NCC2
InChIKey: DUBVXSGAOWUPMY-NSOVKSMOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 568.67, ALogP 5.47, HBA 8, HBD 5, PSA 112.44, QED 0.19
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2Cl)c1=O
InChIKey: OYUYHMIBNHUWKE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 agonists: Cell-based dose response high throughput screening assay to identify agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1801, AID463107, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400, AID504460]
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 348.75, ALogP 2.52, HBA 6, HBD 0, PSA 80.16, QED 0.49
Compound (SMILES): Cc1nn(C)cc1/C=C/C(=O)c1ccccc1
InChIKey: AAYYSLIYNKMBPH-CMDGGOBGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.28, ALogP 2.62, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1
InChIKey: RKVJZTAGYSHSBP-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 311.34, ALogP 2.91, HBA 4, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIKey: GXKNTUJYIOAGPB-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 492.55, ALogP 4.98, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): O=C1Nc2cc(Cl)cnc2N2CCCC12
InChIKey: GWJGYEXYJUMNHL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.66, ALogP 1.66, HBA 3, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(N)n1
InChIKey: SVUIYNKSDCANAY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.82, ALogP 3.72, HBA 6, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1
InChIKey: IQYSTSHQRRVQGE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.53, ALogP 3.93, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CSc1nc2ccc(NC(=O)C3CCCO3)cc2s1
InChIKey: YKZWLXILOSBAQA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.4, ALogP 3.14, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2
InChIKey: FSQBWEBXNBGAOY-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.33, ALogP 4.93, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1
InChIKey: SLKZSBNPGHDFSQ-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 521.57, ALogP 5.54, HBA 7, HBD 2, PSA 98.78, QED 0.3
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCC1
InChIKey: SMENTHWNORLECO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.41, ALogP 4.19, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): COCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(C)ccc2C)CC1.Cl
InChIKey: VBRKQMYZVHJPQC-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 407.52, ALogP 2.24, HBA 8, HBD 0, PSA 72.2, QED 0.59
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1F
InChIKey: ITZFDVKRXPWZSX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): COc1cccc(CNCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIKey: IHESIDBSDQSQLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.32, ALogP 5.03, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(Cc4cccs4)c3n2)c1
InChIKey: FNGWNQKKGATCCS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.42, ALogP 3.05, HBA 8, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): O=C(/C=C/NNC(=O)c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: YMTPEYGNWIKUPX-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.09, ALogP 3.84, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): N#CC1=C(N)S[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccncc1
InChIKey: NZRVOCOZYBMNOA-FWWNRUKASA-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 365.5, ALogP 3.76, HBA 5, HBD 1, PSA 79.77, QED 0.88
Compound (SMILES): Oc1nc2c(cc1CNCCN1CCOCC1)c(-c1cccc(F)c1)nn2-c1ccccc1
InChIKey: HBOPXPCOGLJDNK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 447.51, ALogP 3.35, HBA 7, HBD 2, PSA 75.44, QED 0.42
Compound (SMILES): Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2
InChIKey: SZZQJIZRFDUFPG-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 314.43, ALogP 1.13, HBA 5, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): Nc1n[nH]c(O)c1N=Nc1ccc2c(c1)OCO2
InChIKey: HIABFNYQXWBULB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.21, ALogP 1.84, HBA 7, HBD 3, PSA 118.11, QED 0.7