lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: WJGRKDJAVLBEJA-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 435.44, ALogP 4.1, HBA 8, HBD 4, PSA 151.18, QED 0.32
Compound (SMILES): COc1ccc(Nc2oc(COc3ccc(OC)cc3)nc2C#N)cc1
InChIKey: SRKAWZRPVROWFZ-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 351.36, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.69
Compound (SMILES): COc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: JUWOQFYIWBXSQO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by fluorescence assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): COc1cc(NC(=O)c2csc(N)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: UJAVEIIDOSHHHM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.42, ALogP 4.26, HBA 6, HBD 3, PSA 106.34, QED 0.55
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: HSPNFRPPCDJLEM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.48, ALogP 2.37, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)nc2c1
InChIKey: PRXMFACVCAICDG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.48, ALogP 2.48, HBA 6, HBD 3, PSA 137.4, QED 0.5
Compound (SMILES): Nc1cc(-c2nc3ncccc3o2)ccc1Cl
InChIKey: IQCMETHEMQYUIE-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 245.67, ALogP 3.13, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): CCOC(=O)COn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21
InChIKey: JLAPANRYDFOZFY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.36, ALogP 2.04, HBA 7, HBD 0, PSA 97.61, QED 0.3
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CC1Sc2ccccc2NC1=O
InChIKey: OXJCJYGIYPYOFK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.89, ALogP 4.26, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): Cc1ccccc1Nc1nc2ccccc2s1
InChIKey: GYIPRXVZIKLZHP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): O=c1cc(-c2ccco2)oc2c1ccc1ccccc12
InChIKey: SRVDFXLDXBTOCR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 12429.59 nM (pChEMBL 4.909999847412109)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2Br)c1
InChIKey: VISHWHHLTXNJGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.79, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1cccs1
InChIKey: WAWGIBHVOGEXJI-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.41, ALogP 3.42, HBA 6, HBD 2, PSA 87.72, QED 0.76
Compound (SMILES): Cc1cc2c(c(=O)o1)C(c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2
InChIKey: FPLQLGSWZHRSPC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.24, ALogP 1.67, HBA 8, HBD 1, PSA 145.53, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(O)nc1)N1CCC(Cc2ccccc2)CC1
InChIKey: ZCIFUKLGYVXCOM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.43, ALogP 2.43, HBA 4, HBD 1, PSA 70.5, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: JMBNMSBPJPYQPQ-SOFGYWHQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 3.35, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)c2ccc(-c3ccccc3F)o2)no1
InChIKey: LMZSVEYBHQZEGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.26, ALogP 3.63, HBA 4, HBD 1, PSA 68.27, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: CLHJSIOPZQWFME-WJDWOHSUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.35, ALogP 3.15, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): COc1cccc(/C=C2/Sc3ccc(C(=O)NCCCN4CCCC4)cc3NC2=O)c1
InChIKey: MROUMGHYRREOGE-PXLXIMEGSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 437.57, ALogP 4, HBA 5, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XXIHOTQFZJJPEI-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 328.46, ALogP 3.51, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl
InChIKey: SYZRJEBCIXECFE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.83, ALogP 2.94, HBA 6, HBD 1, PSA 90.93, QED 0.77
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3sccc3n2C)cc1OCC
InChIKey: PKRHVQZNLQUULK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.49, ALogP 4.01, HBA 5, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1
InChIKey: IUJWAWAODSXWTI-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1nnc(SCc2nc(O)c3c4c(sc3n2)CCCC4)n(N)c1=O
InChIKey: ICHHJMWZKKWJCZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.47, ALogP 1.54, HBA 10, HBD 2, PSA 119.81, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1OC
InChIKey: SCNJJPBLGDBKKW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 455.54, ALogP 3.29, HBA 6, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: GFJDXNWQDZTNLU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c2ccccc2N1
InChIKey: QJVYMSBDCUFKDS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.47, ALogP 3.12, HBA 7, HBD 1, PSA 122.09, QED 0.42
Compound (SMILES): COc1cc(/C=C2/SC(Nc3ccc(O)cc3)=NC2=O)cc(OC)c1O
InChIKey: PCLFSFQEDFZNSB-OQLLNIDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.4, ALogP 3.2, HBA 7, HBD 3, PSA 100.38, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(Nc2cccc(C)c2C)nc1C
InChIKey: UCRJCBNECWQCPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.39, ALogP 3.99, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)Nc3cccc(C#N)c3)n2)cc1
InChIKey: PYSFQFMEDSWNAW-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 332.36, ALogP 3.49, HBA 5, HBD 1, PSA 91.81, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(C=O)c1C
InChIKey: LQCHZVZBSQAVDA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.29, ALogP 2.91, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)cc1
InChIKey: PYMMPVRVUBZKGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.46, ALogP 3.99, HBA 8, HBD 0, PSA 87.97, QED 0.41
Compound (SMILES): C=C1C(=O)O[C@H]2C1CC[C@@](C)(O)C13C=CC(C)(C21)C1(C3)C(=O)O[C@@H]2C3C(C)=CCC3[C@](C)(O)C[C@H](OC(C)=O)C21
InChIKey: SZQWAXGDCUONOB-OAKDVSDOSA-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 552.66, ALogP 3.41, HBA 8, HBD 2, PSA 119.36, QED 0.22
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1.O=C(O)C(=O)O
InChIKey: XFECJNYYTWUNFL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 342.83, ALogP 3.61, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1ccc(O)cc1
InChIKey: HSDSBIUUVWRHTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.22, ALogP 3.04, HBA 4, HBD 2, PSA 75.4, QED 0.48
Compound (SMILES): CCCCCn1c(N)c(-c2nc3ccccc3s2)c2c([N+](=O)[O-])nn(CC)c(=O)c21
InChIKey: QQPKHBKGAXOYGB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.5, ALogP 4.18, HBA 9, HBD 1, PSA 121.87, QED 0.27
Compound (SMILES): COc1ccc2nc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3c(C)nn(C)c3C)sc2c1
InChIKey: JISYKQOIPBDUIP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 3.8, HBA 8, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)C1c1ccc(C)o1
InChIKey: BSQYZRSGWDKROS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.55, ALogP 4, HBA 7, HBD 1, PSA 91.81, QED 0.48
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1OC
InChIKey: LMUVFRNLRFCXNK-ZHZULCJRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 524.51, ALogP 2.62, HBA 9, HBD 2, PSA 157.18, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)NN=C(S)NCc1ccc(Cl)cc1
InChIKey: NNQBWBOOJGZRHH-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 315.83, ALogP 3.16, HBA 3, HBD 3, PSA 62.72, QED 0.35
Compound (SMILES): CCCCN1C(=O)/C(=C/Nc2cccnc2Cl)C(=O)N(CCCCl)C1=O
InChIKey: BWNZYKLGFGQTCO-QXMHVHEDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.28, ALogP 3.25, HBA 5, HBD 1, PSA 82.61, QED 0.31
Compound (SMILES): O=C(O)c1cc2cccc(S(=O)(=O)N3CCOCC3)c2cc1O
InChIKey: BSHPBNUQHZVVLK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7503 nM (pChEMBL 5.119999885559082)
Descriptors: MW 337.35, ALogP 1.26, HBA 5, HBD 2, PSA 104.14, QED 0.87
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)c(C)c1
InChIKey: XEYHZWAJWQCZME-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 426.29, ALogP 2.37, HBA 5, HBD 3, PSA 92.6, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NC2(C(F)(F)F)NC(=O)N(CCCc3ccccc3)C2=O)c(OC)c1OC
InChIKey: SVMDIOXCOVIMIK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 495.45, ALogP 2.89, HBA 6, HBD 2, PSA 106.2, QED 0.52
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(N2CCC(c3ccccc3)=N2)cc1)C(C)=O
InChIKey: MOICTNVFTWFQIG-HMMYKYKNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.43, ALogP 3.84, HBA 5, HBD 0, PSA 58.97, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ncccc2[N+](=O)[O-])cc1
InChIKey: RQVPHAQDHVQDAD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 5642 nM (pChEMBL 5.25)
Descriptors: MW 278.29, ALogP 2.13, HBA 5, HBD 0, PSA 90.17, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(NC(C)=O)cc1
InChIKey: PBEPVECQKHVZAT-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 355.39, ALogP 2.68, HBA 6, HBD 2, PSA 114.44, QED 0.78
Compound (SMILES): CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(C)cc2)s1
InChIKey: KNWRADJWCACUPH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.51, ALogP 4.25, HBA 8, HBD 1, PSA 96.53, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1
InChIKey: RMPRESDCJMOAHW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4383.69 nM (pChEMBL 5.357999801635742)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COCCn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccs3)nc21
InChIKey: WGZJEWUMLXCHFA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.34, ALogP 2.48, HBA 6, HBD 1, PSA 76.98, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2[nH]c(COC(=O)c3[nH]nc4ccccc34)nc2c1
InChIKey: IDBUYBIWHUUWRC-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 427.49, ALogP 2.83, HBA 6, HBD 2, PSA 121.04, QED 0.44
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2ccc(O)nc2)C1
InChIKey: QNIIBMPXWNMFNG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.45, ALogP 3.77, HBA 4, HBD 1, PSA 70.5, QED 0.7
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: SZJTUBRODALIQW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.44, ALogP 3.39, HBA 6, HBD 2, PSA 98.78, QED 0.61
Compound (SMILES): COCCN1C(=O)NC(=O)/C(=C\c2ccc(F)cc2)C1=O
InChIKey: CERPTWXPFFCBDN-DHZHZOJOSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.27, ALogP 0.93, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(OC(F)F)cc1
InChIKey: BPZOJVFOSSNPSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.4, ALogP 3.99, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: HFTVWNOYWXDWPI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.84, ALogP 2.18, HBA 5, HBD 1, PSA 78.72, QED 0.51
Compound (SMILES): CCC(C)n1c(=S)[nH]c2ccccc2c1=O
InChIKey: QHFSMCPUFWXIQC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.32, ALogP 3.03, HBA 3, HBD 1, PSA 37.79, QED 0.81
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)cc(Br)c1OC(=O)c1ccc(OC)cc1
InChIKey: AZOFXKBWFBABBM-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 565.38, ALogP 5.32, HBA 7, HBD 2, PSA 134.95, QED 0.15
Compound (SMILES): CCCCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O
InChIKey: RVNMUGNFFPMVOU-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 333.45, ALogP 3.41, HBA 4, HBD 0, PSA 56.14, QED 0.84
Compound (SMILES): Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)OC(C)C)cc1
InChIKey: JUTYTXKNTXTFCM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.53, ALogP 4.27, HBA 7, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)NCc1ccc(Cl)cc1)CO2
InChIKey: HWJZSGSIIHVGIY-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4212 nM (pChEMBL 5.380000114440918)
Descriptors: MW 329.78, ALogP 3.44, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CC12C(=O)N(c3cccc(OC(=O)c4ccco4)c3)C(=O)C1C1c3ccccc3C2c2ccccc21
InChIKey: LUHCXMNVFQYNMF-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 475.5, ALogP 5.29, HBA 5, HBD 0, PSA 76.82, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1
InChIKey: SQFODJWPGSAXQN-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 423.52, ALogP 4.87, HBA 4, HBD 0, PSA 45.67, QED 0.47
Compound (SMILES): NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCCCC2
InChIKey: MOKUNJNYIKOAOF-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 308.4, ALogP 2.23, HBA 4, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): O=C(N=CNOCc1ccc(Cl)cc1Cl)NOCc1ncc(C(F)(F)F)cc1Cl
InChIKey: ULJGQGAPJVFAKD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69511 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 471.65, ALogP 4.95, HBA 4, HBD 2, PSA 84.84, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)c2oc3ccccc3c2C)ccc1-n1cnnn1
InChIKey: OQEIIJDZEXQXIZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.35, ALogP 3.28, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)C2CC2)cc1Cl
InChIKey: YDFTWGOTXBLHEX-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.77, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(CC(O)c1cccn(-c2ccccc2)c1=S)c1ccccc1
InChIKey: QTSKZJJRBDQGJG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.43, ALogP 4.51, HBA 4, HBD 1, PSA 42.23, QED 0.55
Compound (SMILES): COc1cc2nc(-c3cccc(F)c3)cc(O)c2cc1OC
InChIKey: MZGIIDYXTJWDSR-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 299.3, ALogP 3.76, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): COc1ccc(CCNc2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])cc1OC
InChIKey: GDWWVWRWSMYIPU-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 385.38, ALogP 2.09, HBA 8, HBD 1, PSA 118.39, QED 0.27
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)c(C(=O)NNS(=O)(=O)c3ccc(Br)cc3)sc2n1
InChIKey: RXYRYWJRZADQGN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 505.42, ALogP 4.09, HBA 6, HBD 2, PSA 93.09, QED 0.4
Compound (SMILES): O=c1c2ccccc2cnn1Cc1nnc(S)n1C1CC2CCC1C2
InChIKey: BFJFTNGXOFLVKV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 353.45, ALogP 2.69, HBA 7, HBD 1, PSA 65.6, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIKey: YCANYPPCSFCTEN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 229.67, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)COC3=O)cc1C
InChIKey: BDTOFQRFWAVKKB-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 395.44, ALogP 2.68, HBA 8, HBD 1, PSA 99, QED 0.52
Compound (SMILES): O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N1CCCCC1
InChIKey: UCPBIZLXWBJSRB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.4, ALogP 4.24, HBA 6, HBD 0, PSA 115.82, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccs3)n2)cc1OC
InChIKey: LIIXSCXJXIEITL-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 469.51, ALogP 4.65, HBA 7, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): Nc1c2c(nc3ccn(Cc4ccccc4)c(=O)c13)CCC2
InChIKey: UUUYAYQNQJMOBK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.35, ALogP 2.52, HBA 4, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(CSc2ncccn2)cc1
InChIKey: VWYFQKPUVQBDLP-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 321.41, ALogP 4.02, HBA 4, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)CCC2CCCC2=O)cc1
InChIKey: BFWKRHFIRIASPB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 230.31, ALogP 3.33, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Br)cc1
InChIKey: LHEJISHZTQUAOA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.26, ALogP 4.81, HBA 4, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(C[n+]2cccc3ccccc32)cc1.[Cl-]
InChIKey: LCHRUUKBBKWGSV-UHFFFAOYSA-M
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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 265.29, ALogP 3.08, HBA 2, HBD 0, PSA 47.02, QED 0.41
Compound (SMILES): NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: CFNHADLXRJXJRK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.43, ALogP 1.62, HBA 7, HBD 1, PSA 100.23, QED 0.7
Compound (SMILES): O=C(C1CCC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIKey: XEVUVUBZKYVHQK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 2.28, HBA 5, HBD 0, PSA 73.82, QED 0.75
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nnc(CNc3ccc(Cl)cc3)o2)cc1OC
InChIKey: DINJCAHKPNTWPU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.94, ALogP 4.67, HBA 8, HBD 2, PSA 106.35, QED 0.33
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C
InChIKey: GNPORCDOSPSITI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.47, ALogP 3.44, HBA 6, HBD 2, PSA 112.05, QED 0.59
Compound (SMILES): CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21
InChIKey: XYKBKTPBQGWAFD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.48, ALogP 5.51, HBA 4, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): CCCc1cc(-c2nnc(S)n2-c2cccc(C)c2)cs1
InChIKey: ZWTHDTTXRWOJMY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.47, ALogP 4.55, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: KDJZCSYRIMAKMR-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 358.44, ALogP 3.22, HBA 5, HBD 1, PSA 76.13, QED 0.76
Compound (SMILES): CCc1ccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)cc1
InChIKey: QCCRBCNJDNFMEM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.34, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.84