lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)OCc2cc3cccc(C)c3nc2O)cc1
InChIKey: DLYCJGIWRXDLGT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.35, ALogP 3.61, HBA 5, HBD 1, PSA 68.65, QED 0.74
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S
InChIKey: XTKQPAZINZWJOW-TWGQIWQCSA-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 252.36, ALogP 2.13, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CSCSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1
InChIKey: GULBYXPBXHDDPH-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 364.92, ALogP 4.68, HBA 5, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CN(C)CCNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3
InChIKey: SFEJLZAOEZUDOA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  18800 nM (pChEMBL 4.72599983215332)
Descriptors: MW 410.59, ALogP 3.94, HBA 6, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2c1.Cl
InChIKey: FIZWSDFJSFVALJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92467 nM (pChEMBL 4.033999919891357)
Descriptors: MW 542.77, ALogP 5.41, HBA 6, HBD 0, PSA 73.82, QED 0.34
Compound (SMILES): Nc1nc2c(s1)CC(c1ccccc1)CC2
InChIKey: ULKFNJBNISYXTB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.34, ALogP 3, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): O=C(CCl)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: IKNRTONYGCGHRA-POHAHGRESA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 325.78, ALogP 1.47, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1
InChIKey: UFHRQHSRIANHJQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 3.61, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(c2ccc(C)cc2)CC1
InChIKey: BEYGANIWMHXXHZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 14805 nM (pChEMBL 4.829999923706055)
Descriptors: MW 366.51, ALogP 3.29, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Cl)cc1.[Br-]
InChIKey: SHQIDGRNOSPLQF-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.36, ALogP 4.7, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): Nc1nn2cc(-c3ccc(Br)cc3)nc2c2ccccc12
InChIKey: ILCFXOKVYROPRQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.2, ALogP 3.89, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccccc4F)o3)cc2c1C
InChIKey: GIWNUPQCWAXXQL-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 381.43, ALogP 4.95, HBA 5, HBD 1, PSA 71.78, QED 0.39
Compound (SMILES): CCc1ccc(/C=C\C(=O)N2CCc3ccccc3C2)cc1
InChIKey: OVIQCAOPMYPNSO-QXMHVHEDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.39, ALogP 3.85, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Br)o2)sc1C
InChIKey: SFDSGZBXPSAOLH-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 301.17, ALogP 3.37, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3C4=C(O)CCCC4=Nc4onc(C)c43)cc2)cc1
InChIKey: WRFVGQZFOPPTSM-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.49, ALogP 5.56, HBA 7, HBD 1, PSA 94.15, QED 0.52
Compound (SMILES): CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIKey: WWQCMKCXSAQIMS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.35, ALogP 1.92, HBA 6, HBD 1, PSA 65.38, QED 0.93
Compound (SMILES): CN1C(=O)C(=Cc2ccc(SC3CCCCC3)o2)C(=O)N(C)C1=O
InChIKey: DUHFFCYDLWNYJY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.42, ALogP 3.14, HBA 5, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2coc3ccc(Br)cc3c2=O)C(=O)N1
InChIKey: FDATVVQAQIPPAG-OWOJBTEDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.16, ALogP 1.86, HBA 5, HBD 2, PSA 105.48, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1
InChIKey: ASZRHXKUEMHBKN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.55, ALogP 5.48, HBA 7, HBD 0, PSA 64.16, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3nnc(C)c(O)n3)N=C2C)cc1
InChIKey: DPBQSCCTZVVUPC-WJDWOHSUSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.43, ALogP 2.54, HBA 7, HBD 1, PSA 94.81, QED 0.82
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1=Cc2cc(Cl)ccc2OC1
InChIKey: MUNOFEYYGZWYIW-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 320.18, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCCOc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1
InChIKey: RKWQBNIOSHLFPE-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 381.5, ALogP 3.91, HBA 4, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCCCCC3)c(C)c2c1
InChIKey: OAWYTRJPZCXJJG-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 392.52, ALogP 3.79, HBA 4, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)o1
InChIKey: LEXZLWRUNKRDDR-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 366.4, ALogP 3.46, HBA 8, HBD 0, PSA 82.52, QED 0.39
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: CYELZBNAKRZZAW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 440.31, ALogP 6.66, HBA 5, HBD 1, PSA 68.02, QED 0.34
Compound (SMILES): COCCN(CCOC)C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: YPVCTFJIJDYNFC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.42, ALogP 1.64, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): c1ccc(Cn2nnc3c(Nc4ccc5c(c4)OCO5)nc(C4CC4)nc32)cc1
InChIKey: WQMBCEUGNPKFOV-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 386.42, ALogP 3.62, HBA 8, HBD 1, PSA 86.98, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIKey: ZFJQSQJXZOOUMX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.69, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)ccc1[N+](=O)[O-]
InChIKey: SHKGAZGIPBDAHQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 400.46, ALogP 3.62, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1C(=O)O
InChIKey: VNMYZUCXXKBSJZ-PTNGSMBKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.48, ALogP 3.6, HBA 6, HBD 2, PSA 99.85, QED 0.53
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: GRGGCAJTHAXZHH-LFIBNONCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.39, ALogP 2.63, HBA 6, HBD 2, PSA 117.8, QED 0.38
Compound (SMILES): CCOc1ccc(NC(=NN)c2ccc3ccccc3n2)cc1
InChIKey: TZXJVHLCAYDZJW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.37, ALogP 3.37, HBA 4, HBD 2, PSA 72.53, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIKey: GFNZDCXMBGSEPG-XLIONFOSSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 462.55, ALogP 3.58, HBA 5, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1C
InChIKey: ARSYKLXOXDUCJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 283.4, ALogP 4.67, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CCn1c(N)c(C(N)=O)sc1=S
InChIKey: RXDZEBJWHTXTRV-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 203.29, ALogP 0.98, HBA 5, HBD 2, PSA 74.04, QED 0.7
Compound (SMILES): COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OC)cc1
InChIKey: HGWYZYPWILFQJZ-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 338.31, ALogP 1.4, HBA 8, HBD 0, PSA 105.2, QED 0.52
Compound (SMILES): CC(C)(CCl)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1
InChIKey: BRIAXERVVRHNEK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.85, ALogP 5.18, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): Brc1ccc(-c2noc(-c3ccccn3)n2)o1
InChIKey: DBSUFYRXXVOXJQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67498 nM (pChEMBL 4.171000003814697)
Descriptors: MW 292.09, ALogP 3.15, HBA 5, HBD 0, PSA 64.95, QED 0.73
Compound (SMILES): CN(Cc1nc(O)c2ccccc2n1)Cc1nc(O)c2sccc2n1
InChIKey: PRMAQMUROUUURH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.41, ALogP 2.68, HBA 8, HBD 2, PSA 95.26, QED 0.58
Compound (SMILES): N=C1SCC(=O)N1c1ncc(Cc2cccc(Cl)c2)s1
InChIKey: BDMKQYJFAWVQOA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 323.83, ALogP 3.4, HBA 5, HBD 1, PSA 57.05, QED 0.94
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1C
InChIKey: YQZIOBPKZFHSML-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3ccccn32)c1
InChIKey: DMIQLNLROAFXQY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): CCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: HDENPXAEIHEJHC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.42, ALogP 3.92, HBA 6, HBD 2, PSA 105.36, QED 0.5
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCCCC3)cc12
InChIKey: VKDOYLBYHSWAQQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim). (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.44, ALogP 4.02, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)c2snc3ccc(Cl)cc23)cc1
InChIKey: PCBCAVZEVSAGSR-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 330.84, ALogP 5.33, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCc1ccccc1
InChIKey: KSNLKMALODNDCO-BOPFTXTBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.38, ALogP 3.98, HBA 5, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HYVHQTVPZMQYSA-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 478.55, ALogP 1.05, HBA 8, HBD 3, PSA 127.9, QED 0.46
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1nc(-c2ccc(F)cc2)oc1O
InChIKey: XLGVUVBZJBIFPZ-GDNBJRDFSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7567 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.32, ALogP 4.83, HBA 4, HBD 1, PSA 58.62, QED 0.74
Compound (SMILES): O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccco1
InChIKey: WAJNGSGMCOPHFS-SFQUDFHCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.26, ALogP 4.85, HBA 3, HBD 2, PSA 70.92, QED 0.51
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2nnc3n2CCCCC3)s1
InChIKey: PSZXXYGMKXGLDM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.44, ALogP 4.14, HBA 5, HBD 0, PSA 35.64, QED 0.71
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)C1=O
InChIKey: CBCRFDKZCLBYQX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.49, ALogP 3.24, HBA 5, HBD 2, PSA 108.57, QED 0.38
Compound (SMILES): C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: JMBYFKBGOMJGFM-ZHACJKMWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.5, ALogP 4.69, HBA 7, HBD 0, PSA 62.58, QED 0.3
Compound (SMILES): Clc1ccc(OCCn2c(-c3ccco3)nc3ccccc32)cc1
InChIKey: PWVZMNQKHOKJHG-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  6630 nM (pChEMBL 5.177999973297119)
Descriptors: MW 338.79, ALogP 5.03, HBA 4, HBD 0, PSA 40.19, QED 0.51
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: CFWMLFFVTVMPFN-RVDMUPIBSA-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 364.36, ALogP 1.08, HBA 5, HBD 3, PSA 107.61, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3ccccc3SC)no2)c1
InChIKey: JCZCHJNFGCTGQF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 340.4, ALogP 4.32, HBA 5, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1nc(-c2ccccc2)cs1
InChIKey: YIIRFQMKDHEBDI-CMDGGOBGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1
InChIKey: YERVUXCUVBERMZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.47, ALogP 2.3, HBA 6, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(OC)cc2)s1
InChIKey: CBCLIHJNAKLTOA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.32, ALogP 2.78, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1
InChIKey: IPVHWOSWRVBKFJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 332.36, ALogP 3.3, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nc[nH]n1
InChIKey: JRKDQGNFXYQKBA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.5, ALogP 3.5, HBA 8, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): CC1CCc2c(sc3nc(CN4CCOCC4)nc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c23)C1
InChIKey: GWEGVOYITKNCGH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.61, ALogP 3.36, HBA 9, HBD 1, PSA 127.56, QED 0.4
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: UBCWLUPKKJRPFH-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 369.65, ALogP 4.55, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc3c(-c4cccc(F)c4)nnn3c3ccccc23)cc1
InChIKey: MNTUYXXJPMNDHJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.51, ALogP 3.39, HBA 7, HBD 2, PSA 115.27, QED 0.4
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1
InChIKey: ZTQOJVOHGPVCBR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.52, ALogP 3.19, HBA 6, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: FZUOSNNASUJLMW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.34, ALogP 2.61, HBA 6, HBD 1, PSA 94.84, QED 0.53
Compound (SMILES): Cl.c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: WAVZGILHWGSMTD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.43, ALogP 4.85, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): CN1/C(=C\C(S)=Nc2ccccc2)C(C)(C)c2ccccc21
InChIKey: PPYWMUJUBCIVKS-LGMDPLHJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.45, ALogP 4.96, HBA 2, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC
InChIKey: HQYPXASDZJUORO-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 465.53, ALogP 3.69, HBA 7, HBD 2, PSA 98.49, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: RJVGDWJIUDIEHX-WEVVVXLNSA-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 466.46, ALogP 4.98, HBA 7, HBD 0, PSA 80.29, QED 0.19
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C
InChIKey: IGKFXLWOEYMBOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.35, ALogP 2.75, HBA 6, HBD 1, PSA 92.08, QED 0.88
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)cc(OC)c1OC
InChIKey: SFCMNKZJAJOLJG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.45, ALogP 3.98, HBA 7, HBD 1, PSA 86.98, QED 0.51
Compound (SMILES): O=C1CCCN1CCC1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIKey: HEAYDAUBAJWWFS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7562 nM (pChEMBL 5.119999885559082)
Descriptors: MW 403.91, ALogP 2.7, HBA 4, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): N#CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZXLYBZWZYMPBQU-FNORWQNLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.27, ALogP 2.91, HBA 5, HBD 1, PSA 109.17, QED 0.52
Compound (SMILES): Clc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIKey: YDQJWVXZWZBFQJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.84, ALogP 3.9, HBA 7, HBD 0, PSA 60.9, QED 0.49
Compound (SMILES): CCCCc1ccc(NC(S)=Nc2ccc(Nc3ccc(OC)cc3)cc2)cc1
InChIKey: OKDPVMNHIIWOCD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.57, ALogP 6.81, HBA 3, HBD 3, PSA 45.65, QED 0.22
Compound (SMILES): OC1=C2C(=Nc3nc(SCc4ccccc4)nn3C2c2cccs2)CCC1
InChIKey: BKWPSXGJARJGAN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 394.53, ALogP 5.3, HBA 7, HBD 1, PSA 63.3, QED 0.61
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)c(C)c1
InChIKey: ZWRVAIVKHFVXLJ-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 432.55, ALogP 5.12, HBA 7, HBD 1, PSA 72.95, QED 0.29
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: HWLGXOFSMYQGBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.03, ALogP 5.34, HBA 4, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): CCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1
InChIKey: XNOKFYDSIPIYCR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.31, ALogP 3.38, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): COc1ccc2c(c1)NC(c1ccc(N(C)C)cc1)c1cccn1-2
InChIKey: KUFHEUJHSAJDFW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of Escherichia coli BL21(DE3) expressing human N-terminal 6-histidine/Avi-tagged RAD51 binding to 5'-Alexa488-oligo-dT45 ssDNA preincubated for 40 mins followed by substrate addition measured after 40 mins by fluorescence polarization based microplate method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 4.07, HBA 4, HBD 1, PSA 29.43, QED 0.79
Compound (SMILES): Cn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1C1COc2ccccc2O1
InChIKey: BAAOBHVTIOMRBP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.45, ALogP 3.81, HBA 9, HBD 0, PSA 88.09, QED 0.45
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: SNIRNPDDHJUQPU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.43, ALogP 1.61, HBA 5, HBD 2, PSA 112.65, QED 0.76
Compound (SMILES): CCc1cc2cc(C(=O)Nc3ccc(F)cc3)sc2s1
InChIKey: GNEFHPCNRHACIX-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 305.4, ALogP 4.92, HBA 3, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncnc4c3oc3ccccc34)cc2)CC1.Cl
InChIKey: LEZWMYHJQRWVLU-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 387.44, ALogP 3.79, HBA 6, HBD 1, PSA 74.5, QED 0.58
Compound (SMILES): N=C(NOC(=O)c1cc(Cl)ccc1Cl)c1ccccn1
InChIKey: KVCFQIBANWSCDP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)c(P(=O)(N2CCOCC2)N2CCOCC2)c2ccccn12
InChIKey: ACSVKBSAEBANRV-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 425.47, ALogP 3.4, HBA 4, HBD 0, PSA 46.42, QED 0.6
Compound (SMILES): Clc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12
InChIKey: FJYJLRPJJRJWLK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.81, ALogP 5.07, HBA 4, HBD 0, PSA 38.67, QED 0.48
Compound (SMILES): Cc1cc(C)c(Cc2c(C)nc3c(C(=O)NCc4ccco4)cnn3c2C)c(C)c1
InChIKey: AQIYGSAXYBBKKP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.5, ALogP 4.39, HBA 5, HBD 1, PSA 72.43, QED 0.54