lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(S)nc(O)c21
InChIKey: ODCHTCODQLEAGG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.37, ALogP 3.36, HBA 4, HBD 2, PSA 46.01, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1
InChIKey: CFHXXCRMMPDTPB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.43, ALogP 5.16, HBA 3, HBD 1, PSA 52.89, QED 0.72
Compound (SMILES): Cc1ccc2sc(NC(=O)CSc3nc(C)cc(C)c3C#N)nc2c1
InChIKey: UWWVDKDYFBDCFJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.49, ALogP 4.22, HBA 6, HBD 1, PSA 78.67, QED 0.7
Compound (SMILES): CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1F
InChIKey: SYYZIXQKTAXVBP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.47, ALogP 2.56, HBA 5, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1S(=O)(=O)c1ccc(F)cc1
InChIKey: QRLCLCSHNIFDFF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 369.42, ALogP 3.54, HBA 6, HBD 0, PSA 95.1, QED 0.44
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc1
InChIKey: DHKDSAZMDDILMH-BOPFTXTBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.44, ALogP 3.79, HBA 5, HBD 2, PSA 87.99, QED 0.74
Compound (SMILES): Nc1nonc1-c1noc(CCCCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: YVJQRFCHXFATAO-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 368.35, ALogP 1.71, HBA 9, HBD 1, PSA 141.24, QED 0.49
Compound (SMILES): CCOc1cccc(=NC2CCCCC2)c2c(C)[nH]c(C)c12.[O-][Cl+3]([O-])([O-])O
InChIKey: ZWHZVZVKZMLTOA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  68798 nM (pChEMBL 4.1620001792907715)
Descriptors: MW 298.43, ALogP 4.42, HBA 2, HBD 1, PSA 37.38, QED 0.89
Compound (SMILES): Oc1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: JNAVDEVLXWZSMI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 178.17, ALogP 1.92, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(CNC(=O)CCl)on2)cc1
InChIKey: CXYDOYZMLPXBCL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.71, ALogP 2.21, HBA 4, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: IVBZUCDOPVXTDK-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 329.38, ALogP 2.63, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): FC(F)(F)c1cc(CCN2C(S)=NC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: SLSRGZUSUKVQAR-MRXNPFEDSA-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 418.41, ALogP 5.61, HBA 2, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: BDTZMOHFSHVYRE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.39, ALogP 3.3, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIKey: IFRFZVQHYYMIDZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.43, ALogP 3.56, HBA 7, HBD 1, PSA 94.32, QED 0.51
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIKey: NHBLKQLBMIYRFR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.43, ALogP 3.57, HBA 5, HBD 2, PSA 80.03, QED 0.53
Compound (SMILES): O=C(Nc1nccs1)c1ccc(CSc2ccccc2)o1
InChIKey: ZRWBLUCDUSOAFY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.41, ALogP 4.28, HBA 5, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): Cc1ccccc1C(C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: OBFAALRUGGJRGU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 4.68, HBA 4, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N2CCCCC2)cc1
InChIKey: ZDUMTDFUMAIKIT-OVCLIPMQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 581.69, ALogP 5.16, HBA 8, HBD 2, PSA 115.43, QED 0.3
Compound (SMILES): N#CCSc1nc2c(cc1C#N)CCCC2
InChIKey: FGOVHIMKKYYZDE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 229.31, ALogP 2.45, HBA 4, HBD 0, PSA 60.47, QED 0.73
Compound (SMILES): CC1(C(=O)Nc2nncs2)CC1(Br)Br
InChIKey: YOXYIMLJZLXHTE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.03, ALogP 2.37, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCN4CCOCC4)c(O)c3c2)c1
InChIKey: BXLRDCYSNMMGSD-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 486.55, ALogP 1.81, HBA 8, HBD 3, PSA 130.09, QED 0.44
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)c(C)c1
InChIKey: BYHSOAOMGLXSKS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.4, ALogP 3.44, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): Fc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: OTMSGGRGWSIHPW-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 251.26, ALogP 3.11, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: UHDPVCZPLYERKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.5, ALogP 0.95, HBA 4, HBD 0, PSA 78, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)OCn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: FLFFUOCCWRXKSU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.14, ALogP 2.67, HBA 5, HBD 0, PSA 61.19, QED 0.82
Compound (SMILES): COc1ccc(OCC(O)CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: RVTFLHVYSAIFAP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.84, ALogP 2.07, HBA 5, HBD 2, PSA 84.86, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
InChIKey: YYGFUMGUOAYFFZ-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 418.58, ALogP 4.37, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)c1
InChIKey: UZAWBHKUHFOFOG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.51, ALogP 2.83, HBA 5, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc3nccnc3c2)c1
InChIKey: CMXGTPOILQZXDJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.35, ALogP 2.91, HBA 4, HBD 0, PSA 55.32, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)C[S+]([O-])Cc2nc(-c3ccc(OC)cc3)oc2C)CC1
InChIKey: DBMSXFXXYYCDRH-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 405.52, ALogP 2.07, HBA 6, HBD 0, PSA 81.87, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2nnc(S)n2-c2ccc3c(c2)OCO3)c1
InChIKey: BNXKFWYHLVUHFM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.39, ALogP 2.97, HBA 8, HBD 1, PSA 67.63, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(OCC(=O)N(CC)CC)cc12
InChIKey: NLSKKFQXOZXEMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.38, ALogP 3.17, HBA 5, HBD 0, PSA 68.98, QED 0.73
Compound (SMILES): CCOc1ccc2nc(N=C(N)N=C(S)Nc3ccc(C)c(C)c3)nc(C)c2c1
InChIKey: PGNRDDCGVKWMST-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 408.53, ALogP 4.3, HBA 4, HBD 3, PSA 97.78, QED 0.34
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(NCCCN3CCOCC3)ncnc12
InChIKey: IBCAABOLQOAMOU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 2.51, HBA 6, HBD 1, PSA 63.42, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)ccc1C
InChIKey: HNBURTSOFPGART-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.55, ALogP 2.67, HBA 7, HBD 2, PSA 145.67, QED 0.49
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CLQSEKOUTLWUFL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.49, ALogP 4.4, HBA 4, HBD 2, PSA 59.59, QED 0.49
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: PURXNLRDNBGWES-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 563.62, ALogP 6.14, HBA 4, HBD 3, PSA 80.47, QED 0.25
Compound (SMILES): CCCN(CC1CC1)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1
InChIKey: MICMQOCHBMIYRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.62, ALogP 5.75, HBA 7, HBD 0, PSA 72.12, QED 0.29
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1.Nc1ccc(C(=O)O)c(O)c1
InChIKey: XRUKSARUAXTNEA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 6819.18 nM (pChEMBL 5.170000076293945)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): Nc1cc2sc(-c3ccc(C(=O)O)cc3)nc2cc1Cl
InChIKey: MBSXRVKTJQALIC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.76, ALogP 3.9, HBA 4, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): c1ccc2c(c1)Cn1nc(Cc3nc4c(s3)CCCC4)nc1-2
InChIKey: PWOAMQBRXPMQBT-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 308.41, ALogP 3.23, HBA 5, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)C(=O)NCc2ccccc2)o1
InChIKey: OHYJLYCWDGWWRW-VBKFSLOCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.4, ALogP 3.35, HBA 4, HBD 1, PSA 69.27, QED 0.63
Compound (SMILES): CCn1ncc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1C
InChIKey: LDFMBRATPCNHEC-VQHVLOKHSA-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 432.36, ALogP 5.03, HBA 5, HBD 1, PSA 64.74, QED 0.56
Compound (SMILES): CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCOC)cc1
InChIKey: GTHXRXNHYDLIIA-SILNSSARSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.58, ALogP 4.71, HBA 6, HBD 1, PSA 79.94, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)O/N=C(\N)c1ccccc1Cl
InChIKey: AKUIGOLDJJSYBO-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 304.73, ALogP 2.83, HBA 4, HBD 1, PSA 73.91, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc2c(c1)OCCO2
InChIKey: DTNFSKHMARQAIF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.36, ALogP 4.07, HBA 6, HBD 1, PSA 69.68, QED 0.7
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCc1ccco1
InChIKey: SKAVCAKFTFEDJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: XDYBPMMBQCHQNA-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 497.05, ALogP 4.66, HBA 8, HBD 2, PSA 74.25, QED 0.31
Compound (SMILES): O=C1/C(=C/c2ccccc2O)SC(=S)N1Cc1cccnc1
InChIKey: RHMTUKRMXLQTHZ-ZSOIEALJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.42, ALogP 3.19, HBA 5, HBD 1, PSA 53.43, QED 0.69
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2.[Br-]
InChIKey: CQAITKVHYQUAKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.59, ALogP 5.12, HBA 4, HBD 1, PSA 41.4, QED 0.57
Compound (SMILES): CC1Cc2ccccc2N1C(S)=Nc1cccc(S(=O)(=O)N(C)C)c1
InChIKey: MCTQOTZYRILMOW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.52, ALogP 3.31, HBA 3, HBD 1, PSA 52.98, QED 0.51
Compound (SMILES): O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(SC(F)F)cc1
InChIKey: GFHPNFJBLLDEKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.46, ALogP 5.03, HBA 5, HBD 1, PSA 72.47, QED 0.3
Compound (SMILES): CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2CC)c2ccccc21
InChIKey: XOPPTERTDOHIPO-SSZFMOIBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 3.32, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCC(Cc2ccccc2)CC1
InChIKey: QHQBPFJZQUVMQE-CMDGGOBGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.38, ALogP 3.77, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIKey: HYADHDDXZKXJED-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 465.58, ALogP 3.19, HBA 7, HBD 0, PSA 64.01, QED 0.52
Compound (SMILES): CCCCC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: VVXPTFAWAGMRSI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 258.36, ALogP 3.29, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIKey: SSHQYHOKVZEZFA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.94, ALogP 4.02, HBA 7, HBD 1, PSA 67.24, QED 0.86
Compound (SMILES): O=C(C[N+]1=C2SC=C(c3ccccc3)N2CC1)c1ccc(Br)cc1.[Br-]
InChIKey: PHYWSOXJVZDHOZ-UHFFFAOYSA-M
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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.32, ALogP 4.06, HBA 3, HBD 0, PSA 23.32, QED 0.57
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1
InChIKey: DZNWJLRKOLMYFS-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 409.47, ALogP 3.16, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2cnc3ccccn3c2=O)cc1
InChIKey: YFLRVTCRVZPLFI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.3, ALogP 1.96, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Nc1nc(Br)c2ccccc2c1-c1ccccc1
InChIKey: LARMTFYJMWKZRI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.17, ALogP 4.25, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): COc1cccc(OCCCn2cc(/C=C3/C(=N)N4C=C(C)SC4=NC3=O)c3ccccc32)c1
InChIKey: HDVLECVBHRSMFN-WOZVDNMVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.57, ALogP 5.29, HBA 6, HBD 1, PSA 79.91, QED 0.37
Compound (SMILES): N#Cc1c(N)oc(-c2cccs2)c1-c1cccs1
InChIKey: OXIDBDVBRGDPNQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.35, ALogP 4.19, HBA 5, HBD 1, PSA 62.95, QED 0.76
Compound (SMILES): CC1CCCC(C)N1c1nnc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)s1
InChIKey: FFQOKNAKJRGJPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.37, ALogP 4.98, HBA 7, HBD 1, PSA 84.15, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CCCCCC2NC(=O)NC2C)cc1
InChIKey: TWUHJIAGJSKONL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  1060 nM (pChEMBL 5.974999904632568)
Descriptors: MW 303.41, ALogP 2.95, HBA 2, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): CC1Cc2ccccc2N1c1nc(C2CC2)nc2c1nnn2Cc1ccccc1
InChIKey: IOSRIYILYIAYOF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.47, ALogP 4.23, HBA 6, HBD 0, PSA 59.73, QED 0.53
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1Cc1ccccc1
InChIKey: CKVVEHZTXSHCLB-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 305.38, ALogP 3.78, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCC3C)c2C)CC1C
InChIKey: PZUFJJVCCIFCJD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 347.41, ALogP 2.83, HBA 5, HBD 1, PSA 85.46, QED 0.67
Compound (SMILES): COc1ccc(C(=O)n2cc(C(=O)c3cc(C)ccc3O)cn2)cc1OC
InChIKey: MPMQKZNBYNBNSF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.37, ALogP 2.83, HBA 7, HBD 1, PSA 90.65, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)ONc2ccc(N=O)cc2)cc1
InChIKey: YVDXTELTYFBBQL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 256.26, ALogP 3.58, HBA 5, HBD 1, PSA 67.76, QED 0.67
Compound (SMILES): Cn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21
InChIKey: JSGKIBVGYPSLMH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.42, ALogP 3.45, HBA 5, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CCc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1
InChIKey: JDZMPZXPUIBOHN-KRWDZBQOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.44, ALogP 4.53, HBA 5, HBD 3, PSA 104.04, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)no2)cc1
InChIKey: UUXDNWJCDOCWCM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.35, ALogP 3.81, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): COc1ccc(CN(C)Cc2nc(O)c3c(-c4ccccc4)csc3n2)cc1OC
InChIKey: KYJGANMMKPHTHR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.52, ALogP 4.71, HBA 7, HBD 1, PSA 67.71, QED 0.47
Compound (SMILES): CCN(c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)C(C)C
InChIKey: GODJDYSJSRKVEO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.33, ALogP 5.03, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): C/C(NC(=O)c1ccccc1F)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C
InChIKey: WYWUNAYYDOLKLE-BPLLEURISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.33, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCCc1ccc(Oc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: FJXRTOYUNOJBNP-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.4, ALogP 3.37, HBA 5, HBD 0, PSA 47.48, QED 0.85
Compound (SMILES): O=C(CCNc1cccc(C(F)(F)F)c1)c1ccco1
InChIKey: KESQRCPWXWZUHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.25, ALogP 3.98, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): Oc1c2c(nc3cc(-c4ccccc4)nn13)CCC2
InChIKey: KKXRSWLWAHACJH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.29, ALogP 2.59, HBA 4, HBD 1, PSA 50.42, QED 0.72
Compound (SMILES): CCC(C)(C)c1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1
InChIKey: QKQRTSUGAVZMEK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 376.48, ALogP 3.31, HBA 6, HBD 1, PSA 88.33, QED 0.86
Compound (SMILES): COCCNC(=O)c1cc2c3ccccc3n(C)c2s1
InChIKey: RIBVBLGXRKKONU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.37, ALogP 2.77, HBA 4, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OS(C)(=O)=O
InChIKey: BNCHREOSGXXDBI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 430.48, ALogP 3.83, HBA 7, HBD 0, PSA 92.04, QED 0.57
Compound (SMILES): CCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)s1
InChIKey: TXTHBEINNXUFCD-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 442.57, ALogP 3.16, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): NC(=O)c1cc(NC(=O)c2cc(Br)c(Br)s2)cc(C(N)=O)c1
InChIKey: YVVJGTAQGMEAGI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.11, ALogP 2.72, HBA 4, HBD 3, PSA 115.28, QED 0.67
Compound (SMILES): CCC(CC)C(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: YFZSKFCASGUTAU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.43, ALogP 3.65, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): Cn1c(=O)c(C(=O)NNC(=O)c2ccccc2F)c(O)c2ccccc21
InChIKey: ZWHZSZXFNBURQC-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 355.33, ALogP 1.46, HBA 5, HBD 3, PSA 100.43, QED 0.61
Compound (SMILES): CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1
InChIKey: ANSQRQZSXFLMMD-JKSUJKDBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.35, ALogP 1.55, HBA 6, HBD 1, PSA 130.84, QED 0.83
Compound (SMILES): CC1(C)CCc2cc(-c3ccnc(S)n3)ccc2O1
InChIKey: NFFZKBBOZJUKMH-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 272.37, ALogP 3.54, HBA 4, HBD 1, PSA 35.01, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OCC
InChIKey: TYKLRXWKMPGVKT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.43, ALogP 3.71, HBA 6, HBD 1, PSA 73.34, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1N
InChIKey: QDCFAVGZLAOJBQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 338.41, ALogP 3.45, HBA 6, HBD 1, PSA 82.51, QED 0.74
Compound (SMILES): Cc1ccccc1OCC(=O)NC1=NCCS1
InChIKey: VTDBLIGOEROGEY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.32, ALogP 1.59, HBA 4, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(CO)cc3)n(-c3ccccc3)n2)cc1C
InChIKey: BKMWUKIGNMECAU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.54, ALogP 4.75, HBA 6, HBD 2, PSA 93.45, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccccc3N3CCOCC3)c3ccccc3n2)cc1OC
InChIKey: QDQAPUVJZKRHGF-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 469.54, ALogP 5.01, HBA 6, HBD 1, PSA 72.92, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccc(F)cc1
InChIKey: HLIOUIMIFKCLQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.33, ALogP 2.68, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3[nH]2)oc2ccccc12
InChIKey: TYDFMELDUQFLME-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 291.31, ALogP 3.87, HBA 3, HBD 2, PSA 70.92, QED 0.59