lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)F
InChIKey: NEFNHDKUCIZDQT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.24, ALogP 3.39, HBA 8, HBD 1, PSA 150.91, QED 0.36
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1cc(O)nc2ccccc12)Nc1ccccc1Br
InChIKey: SGOQWTRQIGVPDX-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 480.32, ALogP 4.58, HBA 5, HBD 2, PSA 95.67, QED 0.42
Compound (SMILES): CC(C)N(C(=O)N1CCC(c2nc(-c3ccncc3)no2)CC1)C(C)C
InChIKey: QDFNKVTTWPELCC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.46, ALogP 3.55, HBA 5, HBD 0, PSA 75.36, QED 0.84
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nonc12)NC1CCCc2ccccc21
InChIKey: SMJPTEVNGAUPAF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.46, ALogP 2.08, HBA 6, HBD 2, PSA 114.19, QED 0.65
Compound (SMILES): c1ccc(-c2nc(Sc3ncnc4c3cnn4-c3ccccc3)n[nH]2)cc1
InChIKey: SWIWCZQXJGIMDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.43, ALogP 3.75, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): COc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)O)c1
InChIKey: OVPNHOVNAFZNBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.45, ALogP 3.34, HBA 7, HBD 1, PSA 86.47, QED 0.6
Compound (SMILES): c1ccc2[nH]c(SCC3CCCCO3)nc2c1
InChIKey: XIZHMMRUAFMWAJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.35, ALogP 3.22, HBA 3, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)cc1
InChIKey: BQGSCCZXTRXZQA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.45, ALogP 2.05, HBA 5, HBD 0, PSA 80.06, QED 0.81
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1
InChIKey: VSDBMXVNZFLXQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.38, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(O)c(-c3ccccc3)c(O)n2)cc1
InChIKey: ZHZKSYJTRPXRJR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.49, ALogP 3.85, HBA 8, HBD 3, PSA 121.64, QED 0.29
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(C(C)C)cc1
InChIKey: RJYFNVNZKNNHMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.52, ALogP 3.23, HBA 5, HBD 0, PSA 83.72, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1
InChIKey: DEDPOWKCMUNVBZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 528.65, ALogP 4.64, HBA 7, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc(C)c1CC
InChIKey: GRDBFAQRWZTTQG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.47, ALogP 2.94, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: JQFLBWOTCPQTOP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.44, ALogP 2.93, HBA 4, HBD 0, PSA 63.41, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1cccs1
InChIKey: VKKPSTNNWLZUQM-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 30670 nM (pChEMBL 4.510000228881836)
Descriptors: MW 383.38, ALogP 4.19, HBA 5, HBD 3, PSA 112.93, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: RTCFCSGOPTVXMC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466, ALogP 3.06, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CSc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: IEIGNRXIDVEKEK-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 331.42, ALogP 3.04, HBA 6, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)COc2cccc(C)c2)CC1.O=C(O)C(=O)O
InChIKey: TYAJZWFLTFWQPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.45, ALogP 2.73, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)cn2nc1C
InChIKey: SCSGQCIVMUUPBX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 258.71, ALogP 3.06, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): Cc1cccc(NCc2nnc(-c3ccccc3)o2)c1C
InChIKey: WQUDFRHRBHJOGE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 3.97, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(=O)NCCC3=CCCCC3)C2=O)cc1OC
InChIKey: QKAXBAPLZFMBAR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.49, ALogP 2.48, HBA 5, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21
InChIKey: LKXFEAKPCBODPU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.77, ALogP 2.83, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccccc2F)cc1
InChIKey: WUYVEPLOPIOWLY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.33, ALogP 3.86, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): CCn1c(CCCNC(=O)c2ccco2)nc2ccccc21
InChIKey: LMDSUUCCWHLRAC-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 297.36, ALogP 3.01, HBA 4, HBD 1, PSA 60.06, QED 0.71
Compound (SMILES): CCn1c(S)nnc1-c1csc2c1CCC(C)C2
InChIKey: UYBKIDBXIWDHQS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.43, ALogP 3.44, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): O=C(CCl)c1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: KRFPREPGGHPLOB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.7, ALogP 1.94, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): N#CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc21
InChIKey: HYEGCIFIULAWCR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.44, ALogP 2.34, HBA 6, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1
InChIKey: ZHRFEFSAGNFATC-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 347.4, ALogP 3.85, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): O=C(CCc1nc2ccccc2[nH]1)NCc1ccc2c(c1)OCO2
InChIKey: IASBHTULHNVZCT-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 323.35, ALogP 2.54, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): COc1ccccc1-n1c(S)nnc1Cc1cccs1
InChIKey: JSQXPLUBCGWMHF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 3.22, HBA 6, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nn1cnnc1
InChIKey: FRVMKXGHMOBBFW-MDWZMJQESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.3, ALogP 2.22, HBA 6, HBD 1, PSA 96.74, QED 0.59
Compound (SMILES): O=Cc1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: OFUUYKAZFQDERO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.35, ALogP 2.46, HBA 5, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): Cc1c(C#N)c2ncnc(-c3ccccc3)c2n1-c1ccccc1
InChIKey: OABKLXSTDIQNIN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.36, ALogP 4.27, HBA 4, HBD 0, PSA 54.5, QED 0.56
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: MNQYKDVMEUOWIZ-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 468.58, ALogP 2.83, HBA 6, HBD 0, PSA 84.74, QED 0.56
Compound (SMILES): Cc1cc(OCC(=O)N2CCCC2)cc(C)c1Cl
InChIKey: HGSAUDKDAPIOMC-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 267.76, ALogP 2.96, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cn1c(SC/C=C/c2ccccc2)nnc1-c1cnccn1
InChIKey: XZTORESXYKRJHH-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.4, ALogP 3.08, HBA 6, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): Cc1nn(C)cc1CNC(=O)Nc1ccc(Cl)cc1
InChIKey: IQBDFUCXGDSSMJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.74, ALogP 2.7, HBA 3, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3C)n2)s1
InChIKey: AUDOEQZVGSMPAT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.52, ALogP 5.37, HBA 6, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): CCCCOc1ccccc1NC(=O)c1scc2c1OCCO2
InChIKey: OOHFPLKRWFALDZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.41, ALogP 3.95, HBA 5, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3C#N)n2)cc1
InChIKey: LRIHRKPPTQICKG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.46, ALogP 5.25, HBA 6, HBD 1, PSA 98.8, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(CC)cc2)CC1
InChIKey: OIHQJOOPJMGLNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.43, ALogP 2.21, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): COc1ccccc1-n1cnc2cc(NCc3ccco3)ccc21
InChIKey: RGGQATPNYAZVSI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.36, ALogP 4.24, HBA 5, HBD 1, PSA 52.22, QED 0.6
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)NC(CCc2ccccc2)C1=O
InChIKey: XEFBWYKMZGWDSG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.47, ALogP 2.3, HBA 4, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIKey: UZWRIBAWYHQMRF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.25, ALogP 1.57, HBA 9, HBD 0, PSA 143.29, QED 0.46
Compound (SMILES): CC(C)OC(=O)c1cccc(C(=O)OCc2ccco2)n1
InChIKey: NKTZWIKKDIXVKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.29, ALogP 2.6, HBA 6, HBD 0, PSA 78.63, QED 0.79
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(Cc3ccccc3)o2)CC1
InChIKey: JYRNWKJTIYCWKR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.44, ALogP 3.01, HBA 5, HBD 0, PSA 59.23, QED 0.79
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: WNVMTNHPFYTUMJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 2.54, HBA 5, HBD 2, PSA 87.2, QED 0.53
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)S(=O)(=O)c3ccc(C)cc3)cc2c1
InChIKey: XOBFXGPAMMZYIQ-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 402.47, ALogP 2.44, HBA 6, HBD 2, PSA 99.96, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCOCC2)cc1
InChIKey: CAVSMWZXLLQLHG-RUDMXATFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.36, ALogP 3.12, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1
InChIKey: WWVRQYYILVYPRU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.33, ALogP 3.27, HBA 7, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1N/C(SCC(=O)N1CCCCCC1)=C(/C#N)c1nc2ccccc2s1
InChIKey: WYRANNNISHRCLQ-HKOYGPOVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.09, ALogP 6.7, HBA 6, HBD 1, PSA 69.02, QED 0.38
Compound (SMILES): COc1cc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: VEVLWBWNNDAKAV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.34, ALogP 3.91, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): CC(C)CN(C)C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1
InChIKey: OKUSPJPENKRUTK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 377.49, ALogP 4.37, HBA 4, HBD 0, PSA 59.23, QED 0.58
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)C1c1cccnc1
InChIKey: VEZUZRATIHZVNW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.56, ALogP 4.19, HBA 6, HBD 1, PSA 82.97, QED 0.45
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C)c3nc12
InChIKey: ACECHPDWCVOOBU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 1.3, HBA 7, HBD 2, PSA 105.14, QED 0.53
Compound (SMILES): COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl
InChIKey: XDTVUBBOGMRLBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.44, ALogP 3.82, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12
InChIKey: QLJDCLQNSDWNPG-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 378.46, ALogP 3.43, HBA 7, HBD 0, PSA 69.26, QED 0.38
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(Nc1cccc(Br)c1)c1ccccc1
InChIKey: PBLAIHIERLJEDW-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 420.3, ALogP 4.34, HBA 5, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): CCCc1ccc(OCCNC(=O)c2ccccc2Br)cc1
InChIKey: SSLLBEVIPZZPJQ-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 362.27, ALogP 4.21, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CCc1c(C)c2c(C)nn(-c3ccccc3)c2oc1=O
InChIKey: DHNVBODAHSONDJ-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 268.32, ALogP 3.16, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): COc1ccc(-c2nsc3c(N4CCCCC4)ncnc23)cc1
InChIKey: SIYLIPGDRPIPGJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.43, ALogP 3.75, HBA 6, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)cc1
InChIKey: WODFSOINNKYXKE-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.36, ALogP 4.33, HBA 5, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): Cc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1C
InChIKey: AJCJKOJVNWOCFK-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 290.37, ALogP 4.03, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CC12CC(NC(=O)N1CCc1ccccc1)c1cc(Cl)ccc1O2
InChIKey: FOQKVBWGKLXQOR-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 342.83, ALogP 4.15, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3cccs3)sc2c1
InChIKey: LOYSRMBJQNNQIP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.5, ALogP 2.63, HBA 7, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): CCc1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: UOYZUCWDHMUNSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.41, ALogP 1.28, HBA 8, HBD 0, PSA 82.67, QED 0.52
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: BONWQBKNEKBTQU-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 393.4, ALogP 2.59, HBA 8, HBD 0, PSA 93.86, QED 0.49
Compound (SMILES): Cc1sc2nc(SCC(=O)NCCOCCO)n(C)c(=O)c2c1C
InChIKey: HFDPLHOVHAEXAL-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 371.48, ALogP 0.83, HBA 8, HBD 2, PSA 93.45, QED 0.41
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCCCC1
InChIKey: MPSXFTAQJGENLM-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 440.58, ALogP 5.33, HBA 5, HBD 1, PSA 66.83, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: SOLKNBPJTQTNJF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.6, ALogP 3.22, HBA 6, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): Cc1cnc(C(=O)Oc2ccc(-c3ccccc3)cc2)cn1
InChIKey: KQRRTTBBKVEEJT-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  12530 nM (pChEMBL 4.9019999504089355)
Descriptors: MW 290.32, ALogP 3.67, HBA 4, HBD 0, PSA 52.08, QED 0.55
Compound (SMILES): CC(=O)N(c1cccc(C)c1)C1SC(=O)N(c2ccccc2)C1=O
InChIKey: NELKCNYFCQOAKP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.4, ALogP 3.57, HBA 4, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)c1ccco1
InChIKey: LQHZUMXSAFUINS-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 388.38, ALogP 4.05, HBA 5, HBD 2, PSA 101.4, QED 0.38
Compound (SMILES): Cc1cc(S(=O)(=O)NC2CCCCC2)c(C)s1
InChIKey: HYWGSSJEACRWGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.42, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1ccccc1-c1n[nH]c(SC)n1
InChIKey: YBNPGRKGSRALNF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.28, ALogP 2.2, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
InChIKey: LHPSJUQKLJEKHT-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 373.21, ALogP 2.32, HBA 8, HBD 0, PSA 87.2, QED 0.51
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: JIPIPFFNTPPQDH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.37, ALogP 5.18, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCCCc1c(O)n(-c2ccccc2)c(SCCN(C)C)nc1=O
InChIKey: GFBAQDHKPRQGAJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 347.48, ALogP 2.93, HBA 6, HBD 1, PSA 58.36, QED 0.59
Compound (SMILES): CCCNC(=O)c1oc2ccc3c(c2c1C)C(=O)CC(C)(C)O3
InChIKey: YSTYEXYMEUJSIO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.37, ALogP 3.62, HBA 4, HBD 1, PSA 68.54, QED 0.94
Compound (SMILES): O=C(NCCO)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2
InChIKey: IASFWYDGHBHTIY-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 326.31, ALogP 2.59, HBA 5, HBD 2, PSA 101.7, QED 0.57
Compound (SMILES): COc1cc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc(OC)c1OC
InChIKey: YDQGXXNEBYANBK-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 382.45, ALogP 3.85, HBA 8, HBD 0, PSA 70.77, QED 0.52
Compound (SMILES): O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: MKZQIAGKNSNOME-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 378.43, ALogP 3.11, HBA 5, HBD 2, PSA 79.48, QED 0.73
Compound (SMILES): Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1
InChIKey: XRSJPTLZINOZRY-DEDYPNTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.61, ALogP 6.02, HBA 5, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): N#C/C(=C(/O)Cc1cccc2ccccc12)c1nc2ccccc2s1
InChIKey: FEWYUWSJACJOAP-ZPHPHTNESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.42, ALogP 5.48, HBA 4, HBD 1, PSA 56.91, QED 0.4
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1
InChIKey: NGPKBJIWYWVEEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.51, ALogP 2.27, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CCCC1
InChIKey: YSWNKYJWULCQJI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.47, ALogP 3.88, HBA 6, HBD 0, PSA 51.89, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCOCC3)o2)cc1
InChIKey: DKQJFIOGFMCCFD-XLNRJJMWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 432.48, ALogP 3.58, HBA 5, HBD 1, PSA 81.01, QED 0.6
Compound (SMILES): O=C(c1ccccc1F)N1CCC(O)(c2cccnc2)CC1
InChIKey: KXBVODCKNZBWTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 300.33, ALogP 2.34, HBA 3, HBD 1, PSA 53.43, QED 0.93
Compound (SMILES): O=C(COC(=O)c1ccccn1)c1cccc(Br)c1
InChIKey: QVVWHRXYBRASFU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  25581 nM (pChEMBL 4.5920000076293945)
Descriptors: MW 320.14, ALogP 2.88, HBA 4, HBD 0, PSA 56.26, QED 0.64