lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CONC(=O)c2ccc(OC(F)F)cc2)cc1
InChIKey: DDNOOYJXWSRTCN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.3, ALogP 3.46, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CCCOC(=O)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1
InChIKey: QNZOTDNRZPLCGQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.43, ALogP 3.35, HBA 6, HBD 1, PSA 73.58, QED 0.62
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2
InChIKey: KSZQNQVOKLANHH-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 = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.36, ALogP 2.29, HBA 6, HBD 3, PSA 117.18, QED 0.79
Compound (SMILES): COc1cccc(CNC2=Nc3ccccc3CS2)c1
InChIKey: OAXYBUOUIBRUFV-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 284.38, ALogP 3.72, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: QTAGQHZOLRFCBU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.28, ALogP 3.1, HBA 5, HBD 0, PSA 65.11, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CC2SC(Nc3ccccc3)=NC2=O)cc1
InChIKey: NYYRGTLYEPFZPJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.42, ALogP 3.13, HBA 5, HBD 2, PSA 79.79, QED 0.86
Compound (SMILES): CC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C1
InChIKey: MFEWOASOCGWVJY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.62, ALogP 3.07, HBA 10, HBD 0, PSA 77.95, QED 0.42
Compound (SMILES): O=C(NC(=S)NCc1nc2ccccc2[nH]1)c1ccc(F)cc1
InChIKey: JZIDUHLEKWJFJL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.37, ALogP 2.51, HBA 3, HBD 3, PSA 69.81, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1ccccc1F
InChIKey: FZYCRHZWQPIHEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.45, ALogP 4.4, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: UPIGVRAILKROSU-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 329.44, ALogP 2.84, HBA 5, HBD 0, PSA 58.38, QED 0.85
Compound (SMILES): CN(C)C=O.NS(=O)(=O)c1cccc(NC(=O)CSc2nc(O)c3c(C(F)(F)F)cc(-c4cccs4)nc3n2)c1
InChIKey: WCJWOTDDNPOUBI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 30480 nM (pChEMBL 4.519999980926514)
Descriptors: MW 614.65
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CSc2ccsc2[N+](=O)[O-])c1
InChIKey: CJJAXTFTTHKZKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.46, ALogP 3.12, HBA 7, HBD 1, PSA 90.7, QED 0.41
Compound (SMILES): O=C(NNC(=O)c1cccnc1)Nc1cccc2ccccc12
InChIKey: KNOCTBUPCSJJKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.33, ALogP 2.7, HBA 3, HBD 3, PSA 83.12, QED 0.64
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(Br)s3)ccc21
InChIKey: HZGYZDNQKCEQGA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.3, ALogP 2.5, HBA 6, HBD 1, PSA 73.1, QED 0.73
Compound (SMILES): COc1ccccc1CNc1c([N+](=O)[O-])nn(-c2ccc3c(c2)OCCO3)[n+]1[O-]
InChIKey: KVZPECYEBUWWAT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.36, ALogP 1.81, HBA 9, HBD 1, PSA 127.62, QED 0.29
Compound (SMILES): COc1cc(CNCc2ccc(OC)c(OC)c2OC)cc(OC)c1
InChIKey: VHQABWCDGKANRB-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 347.41, ALogP 3.02, HBA 6, HBD 1, PSA 58.18, QED 0.75
Compound (SMILES): Cc1ccccc1-c1cc2nc(C)c(C)c(O)n2n1
InChIKey: MOAJHVCBYYWSOZ-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 253.31, ALogP 3.03, HBA 4, HBD 1, PSA 50.42, QED 0.72
Compound (SMILES): Cn1nc(-c2ccccc2)c(C#N)c1Sc1cccc(Cl)c1
InChIKey: HLTYMHSLJJABNT-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 325.82, ALogP 4.76, HBA 4, HBD 0, PSA 41.61, QED 0.7
Compound (SMILES): O=C1CCN2C=Nc3cccc4ccc1c2c34
InChIKey: HBIWCEFNSGRROL-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 58000 nM (pChEMBL 4.236999988555908)
Descriptors: MW 222.25, ALogP 2.91, HBA 3, HBD 0, PSA 32.67, QED 0.69
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIKey: QJWBZQZVUXWOBE-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  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.81, ALogP 3.6, HBA 4, HBD 3, PSA 96.63, QED 0.25
Compound (SMILES): CCCc1cc(O)nc(SCCOc2ccc(Cl)cc2)n1
InChIKey: XGRWVCJVRGGKOQ-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 324.83, ALogP 3.96, HBA 5, HBD 1, PSA 55.24, QED 0.47
Compound (SMILES): COCCCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: PMLIQUUWNUICMD-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.86, ALogP 3.07, HBA 4, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCCc2ccccc21
InChIKey: ICTSJMZEXPICDD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.54, ALogP 2.57, HBA 6, HBD 1, PSA 101.62, QED 0.64
Compound (SMILES): O=C(NCc1ccco1)C1c2ccccc2Oc2ccccc21
InChIKey: WUVVBFXXIYVICI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.33, ALogP 3.83, HBA 3, HBD 1, PSA 51.47, QED 0.8
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccn2C)c(C)n1Cc1ccco1
InChIKey: WTMFSCBZVHLCCH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 3.12, HBA 6, HBD 0, PSA 66.37, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)n3ncc(S(=O)(=O)c4ccccc4)c3n2)c1
InChIKey: BYIOHCMQONTNDU-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.41, ALogP 4.26, HBA 6, HBD 0, PSA 73.56, QED 0.48
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3nc2c1
InChIKey: LCIDRWKZDUPVQB-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.56, ALogP 4.64, HBA 5, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ncccc23)cc1.Cl
InChIKey: LDMXZMFBZUFOBM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.37, ALogP 3.05, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): CCOc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: LFVIVRYHSVBVAI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.53, ALogP 3.51, HBA 8, HBD 4, PSA 150.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1
InChIKey: ARWIDGMDPXFYEV-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 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 459.91, ALogP 3.45, HBA 7, HBD 1, PSA 115.32, QED 0.44
Compound (SMILES): Cc1oc2cc(OCc3cnn(-c4ccccc4)c3)ccc2c(=O)c1Oc1ccccc1F
InChIKey: YWBWEUUNWNLWFV-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 442.45, ALogP 5.8, HBA 6, HBD 0, PSA 66.49, QED 0.33
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(C)C2
InChIKey: HQMIWLXGUWTSCH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.47, ALogP 2.87, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CCOC(=O)C1C(=O)C=C(/C=C/c2ccc(N(C)C)cc2)CC1c1ccccc1
InChIKey: ZDGOXDDEKRMVBJ-ZHACJKMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.5, ALogP 4.63, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: JXZJFTNYVURTJE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 345.4, ALogP 3.41, HBA 5, HBD 1, PSA 81.53, QED 0.64
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c1
InChIKey: GZVVFZZJNHFPPP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.41, ALogP 1.05, HBA 7, HBD 1, PSA 99.4, QED 0.69
Compound (SMILES): O=C1CN=C(c2cccs2)c2c(sc3c2CCCC3)N1
InChIKey: YJPACONMAPLZSN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.42, ALogP 3.48, HBA 4, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: QHIQGKMEWIEQJK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 3.2, HBA 8, HBD 1, PSA 115.17, QED 0.63
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1
InChIKey: CQMBETNXXRVNKZ-HFIKFMIISA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 1.73, HBA 5, HBD 2, PSA 114.09, QED 0.74
Compound (SMILES): Cn1c(SCC(=O)Nc2nncs2)nnc1C1CC1
InChIKey: NCCVACMJJBXVCM-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4692 nM (pChEMBL 5.329999923706055)
Descriptors: MW 296.38, ALogP 1.27, HBA 8, HBD 1, PSA 85.59, QED 0.84
Compound (SMILES): Cc1cccc(CC(=O)NCC2CCCCC2)c1
InChIKey: JBCGQIVAPUWTHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.37, ALogP 3.23, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCC(=O)NCCc1nc2cc(NC(=O)COc3ccccc3)ccc2n1C
InChIKey: ZKCBOPYNNWPDKF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.45, ALogP 2.66, HBA 5, HBD 2, PSA 85.25, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CCCC3CCCCC32)c1
InChIKey: NXBTXYMTUUWSCC-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 357.45, ALogP 3.4, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2=O)CC1
InChIKey: CUOMAMOPSLLTCA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.54, ALogP 2.35, HBA 7, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)c2c1n[nH]c2-c1ccccc1
InChIKey: CLTINXZUQWHNMS-OCCSQVGLSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.38, ALogP 4.71, HBA 1, HBD 1, PSA 28.68, QED 0.83
Compound (SMILES): Cc1n[nH]c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIKey: VIRJJLWLDNHMPB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 258.31, ALogP 2, HBA 5, HBD 2, PSA 87.72, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(O)c4c(-c5ccccc5)csc4n3)CC2)cc1
InChIKey: RRGSZUKYZDIZKZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.55, ALogP 4.39, HBA 7, HBD 1, PSA 61.72, QED 0.5
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nnnn3C)n2)cc1
InChIKey: BMCWMYPABJUJAZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.39, ALogP 1.02, HBA 11, HBD 2, PSA 129.55, QED 0.62
Compound (SMILES): O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCCCC1c1cccnc1
InChIKey: QMNWXSUUWIKMAI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.44, ALogP 5.32, HBA 5, HBD 0, PSA 63.39, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1
InChIKey: YEKUEWYAUGTLEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.79, ALogP 2.94, HBA 4, HBD 1, PSA 48.72, QED 0.94
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1
InChIKey: CVVVAXXFINRDLE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.46, ALogP 2.83, HBA 5, HBD 1, PSA 84.3, QED 0.7
Compound (SMILES): O=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCOCC1
InChIKey: UGFFUSOWKLXVLH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.48, ALogP 3.06, HBA 6, HBD 0, PSA 58.56, QED 0.66
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: HDIRSVJGBJGHFV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.37, ALogP 2.81, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(OCC(=O)NCCC2=CCCCC2)c1
InChIKey: FBZFMBBSLJIUFS-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 316.4, ALogP 3.03, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)c(C)c1
InChIKey: UJLQVWZVDZIKMB-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 390.49, ALogP 3.39, HBA 6, HBD 3, PSA 107.97, QED 0.58
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c1
InChIKey: RYJAPIBOQYMFQJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.49, ALogP 2.45, HBA 7, HBD 1, PSA 82.45, QED 0.66
Compound (SMILES): CC(=O)NCC1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1
InChIKey: XXMJUUSHPZVINA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.59, ALogP 4.7, HBA 5, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CN(C(=O)c1cnccn1)c1nnc(-c2cccnc2)s1
InChIKey: RAUNTNYNYHVWLH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.33, ALogP 1.67, HBA 7, HBD 0, PSA 84.76, QED 0.73
Compound (SMILES): CCc1nn2cc(-c3ccccc3)nc2s1
InChIKey: CSSSOHYFELMBPW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 229.31, ALogP 3.02, HBA 4, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): C=CCSc1nnc2c3cccc(C)c3nc-2[nH]1
InChIKey: DSNPRSDQOUSZDD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 256.33, ALogP 3.04, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NCc3cccc(C)n3)no2)c(Cl)c1
InChIKey: UWHKHLBVCXVTLV-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 387.82, ALogP 3.55, HBA 6, HBD 1, PSA 86.48, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1ccc(CO)o1
InChIKey: HBULKUDERNWOBN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 199.16, ALogP -0.41, HBA 4, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): CCCCOC(=O)CNc1nnc(S)nc1O
InChIKey: UWOCUWLSBMSEME-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.3, ALogP 0.62, HBA 8, HBD 3, PSA 97.23, QED 0.39
Compound (SMILES): CC1(C)CC(=O)CC2(C1)NCC(c1ccccc1Cl)c1c2[nH]c2ccccc12.Cl
InChIKey: YMGKFCVGGJSDRY-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 392.93, ALogP 5.53, HBA 2, HBD 2, PSA 44.89, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIKey: XXPOKTJAUQQNLU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.38, ALogP 2.45, HBA 6, HBD 2, PSA 115.59, QED 0.83
Compound (SMILES): COc1ccc(C(=O)COC(=O)CN2CC(=O)Oc3ccccc32)cc1Br
InChIKey: OUCMMMUWSKLBRL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.24, ALogP 2.61, HBA 7, HBD 0, PSA 82.14, QED 0.39
Compound (SMILES): Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)c3nnnn3c2c1
InChIKey: KSDFFASMUCCGCU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.57, ALogP 3.59, HBA 10, HBD 0, PSA 89.92, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IKTWEZWVSXWYCA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.51, ALogP 2.98, HBA 7, HBD 2, PSA 133.38, QED 0.39
Compound (SMILES): N#Cc1cccc(C#N)c1N1CCC(C#N)CC1
InChIKey: NSIHWKUGAXQIKQ-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 236.28, ALogP 2.17, HBA 4, HBD 0, PSA 74.61, QED 0.75
Compound (SMILES): COc1cc(C(=S)N2CCCC2)cc(OC)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: CNESKGWMGOBBLA-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 464.57, ALogP 3.2, HBA 7, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2C(C(=O)O)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)c1
InChIKey: AOUJGQLGEAZILY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 524.01, ALogP 4.8, HBA 4, HBD 2, PSA 84.86, QED 0.54
Compound (SMILES): O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C/c1ccc(O)cc1
InChIKey: DELXDGQGKHWAPA-ZSOIEALJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.27, ALogP 2.64, HBA 6, HBD 1, PSA 102.03, QED 0.41
Compound (SMILES): CCOc1ccc(Nc2nc3cc(S(=O)(=O)CC)ccc3o2)cc1
InChIKey: RTAHDXWBBOXUTR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.41, ALogP 3.76, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCN1CCOCC1
InChIKey: KIZCUAVZCFCWAP-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 487.99, ALogP 0.73, HBA 9, HBD 1, PSA 91.63, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1
InChIKey: UNOSPHZQORFRRF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 495.6, ALogP 3.25, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1
InChIKey: ZPUVYTZHDDXFFX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.44, ALogP 2.24, HBA 6, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): CCCCN(CCCC)Cc1ccc(C(=O)NN)o1
InChIKey: YNEBEZZMSJZKPG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.37, ALogP 2.29, HBA 4, HBD 2, PSA 71.5, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CN2C(S)=NC(C)(C)CC2C)cc1Cl
InChIKey: JJXLXZXTPJZPFL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.89, ALogP 3.75, HBA 3, HBD 2, PSA 44.7, QED 0.82
Compound (SMILES): N=C(COc1ccccc1)NNC(=O)c1cccnc1Oc1ccccc1
InChIKey: DDUALJVVSUIDSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.39, ALogP 3.16, HBA 5, HBD 3, PSA 96.33, QED 0.36
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)OCc3nnc(-c4ccccc4)o3)cc12
InChIKey: RPBASTOVYMQETD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.46, ALogP 4.8, HBA 8, HBD 0, PSA 83.04, QED 0.38
Compound (SMILES): O=C1CC(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1
InChIKey: MTZZTRDCNCCHMR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.18, ALogP 3.2, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CN1c2cccc3cccc(c23)N(C)C1c1cccs1
InChIKey: PPAWOMWZJDVSEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.4, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: HEROYCYJPFRIST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.28, ALogP 2.42, HBA 6, HBD 1, PSA 68, QED 0.6
Compound (SMILES): Cc1sc2ncnc(NCC(O)c3ccccc3)c2c1C
InChIKey: ZIBBSTQQBNDHGW-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  20851 nM (pChEMBL 4.681000232696533)
Descriptors: MW 299.4, ALogP 3.45, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: KFLJCZCQHOHEJD-XYOKQWHBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein 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))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): Cc1nc(SCC(=O)NCC2CCCO2)c2c3c(sc2n1)CCCC3
InChIKey: QTZTWECOTBQMCG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.54, ALogP 3.27, HBA 6, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1
InChIKey: OEJWDMQUGTUYBZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 495.94, ALogP 4, HBA 6, HBD 2, PSA 128.45, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIKey: STJJSOUPDNDXBY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.53, ALogP 2.34, HBA 7, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: NGSLQHCRQHNIAN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.63, ALogP 4.18, HBA 5, HBD 0, PSA 79.69, QED 0.53