lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@]1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl
InChIKey: DPGPIFODEPGGKB-VZYDHVRKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.41, ALogP 1.59, HBA 8, HBD 1, PSA 113.51, QED 0.51
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(C(C)O)c(C)c12
InChIKey: OTKNKZQGVVEVLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.27, ALogP 3.21, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): CCCCOc1cccc(C(=O)NCc2ccco2)c1
InChIKey: RLVZQVIXBQEMCO-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 273.33, ALogP 3.39, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): NC1=NC(S)C2N=CNC2=N1
InChIKey: QODVPPGFYGRVGU-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 169.21, ALogP -1.03, HBA 6, HBD 3, PSA 75.13, QED 0.41
Compound (SMILES): Nc1cccc2nsnc12
InChIKey: DRLGIZIAMHIQHL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 151.19, ALogP 1.27, HBA 4, HBD 1, PSA 51.8, QED 0.58
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: LSHQMFOYBDSNJK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 430.94, ALogP 2.77, HBA 7, HBD 1, PSA 101.49, QED 0.71
Compound (SMILES): CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1nnc(C)o1
InChIKey: YWYKHKXULPPWLE-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 339.32, ALogP 1.78, HBA 9, HBD 1, PSA 124.76, QED 0.6
Compound (SMILES): CSC1=N/C(=C\c2ccccc2F)C(=O)S1
InChIKey: VCLPBMWBWLEFSB-TWGQIWQCSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 253.32, ALogP 3.16, HBA 4, HBD 0, PSA 29.43, QED 0.72
Compound (SMILES): CCOc1c(OC)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: SYKPRWATISQZRI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.32, ALogP 3.08, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): c1csc(-c2nnc(NC3CCCCC3)c3ccccc23)c1
InChIKey: VUJCLARPPNHXFK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CC(C)CN=C(S)NNC(=O)c1csc2c1CCC(C)C2
InChIKey: UEVJINGODJMHNY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.5, ALogP 3.05, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)SC3)CC1
InChIKey: KONODRAFXSYGOT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.52, ALogP 3.45, HBA 6, HBD 0, PSA 73.37, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(-c2ccon2)s1)N1CCN(CCN2CCOCC2)CC1
InChIKey: YZTJATIIYKZGBT-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 412.54, ALogP 1.04, HBA 8, HBD 0, PSA 79.12, QED 0.7
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccc3F)CC2)n1C
InChIKey: UIWFPXLIXXRGOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 415.49, ALogP 2.96, HBA 7, HBD 0, PSA 67.4, QED 0.6
Compound (SMILES): O=S(=O)(N1CCOCC1)n1c(Cc2ccccc2)nc2ccccc21
InChIKey: ULFFECNMOAPKDI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.44, ALogP 2.05, HBA 5, HBD 0, PSA 64.43, QED 0.72
Compound (SMILES): CCOC(=O)CCc1c(C)nc(SCC(=O)O)c(C#N)c1C
InChIKey: RWHKHFNCPWOOGP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 322.39, ALogP 2.24, HBA 6, HBD 1, PSA 100.28, QED 0.61
Compound (SMILES): CC(C)CCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: UVFRFIDUCQQZLS-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.5, ALogP 3.72, HBA 7, HBD 2, PSA 104.29, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1
InChIKey: QJMHXXIPEPPWQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.51, ALogP 3.43, HBA 5, HBD 2, PSA 100.51, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2ccc(OC)cc2)c(=O)oc1-c1ccccc1
InChIKey: OFDLITBAUPMIFZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.4, ALogP 3.74, HBA 6, HBD 1, PSA 94.84, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)c3ccc(C)cc3)c3ccc4c(c3)OCO4)CC2)cc1
InChIKey: VNJDOFJAKZOUJL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.57, ALogP 4.03, HBA 6, HBD 1, PSA 63.27, QED 0.56
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1
InChIKey: GPAGJMNZMZGWHL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.56, ALogP 3.66, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): S=C(Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2
InChIKey: JATBXHKQAORNRJ-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 316.34, ALogP 2.95, HBA 5, HBD 2, PSA 60.98, QED 0.83
Compound (SMILES): COc1ccc(CNCC(=O)Nc2sccc2C#N)cc1.O=C(O)C(=O)O
InChIKey: WQENVYVBQIZPHO-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.37, ALogP 2.36, HBA 5, HBD 2, PSA 74.15, QED 0.86
Compound (SMILES): O=C1C(Nc2ccccc2)=CC(c2ccc(O)cc2)N1c1ccccc1
InChIKey: UEOMAONEBCYQBF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.4, ALogP 4.48, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Cl)cc1
InChIKey: UCVAMWXFARHBKL-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  244 nM (pChEMBL 6.61299991607666)
Descriptors: MW 478.98, ALogP 4.29, HBA 10, HBD 1, PSA 109.33, QED 0.29
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H](C(=O)NCC)[C@H](O)[C@@H]3O)c2n1
InChIKey: FDEACFAXFCKCHZ-KYZVSKTDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.43, ALogP -0.29, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: TWQMFVMZYMEMNQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 373.43, ALogP 2.29, HBA 6, HBD 1, PSA 82.33, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCCC2
InChIKey: CEEXTYTYFAOORT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.98, ALogP 6.44, HBA 5, HBD 2, PSA 63.5, QED 0.43
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21
InChIKey: OWXLWYWKBBJUFQ-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 344.44, ALogP 2.64, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CCCCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Br)c(O)c(OC)c1
InChIKey: FBHJPCKCFIOHQF-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 441.32, ALogP 3.87, HBA 5, HBD 2, PSA 88.1, QED 0.5
Compound (SMILES): O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: JTOKJXBHSKFVCK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.29, ALogP 4.36, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12
InChIKey: FGNHYXQBGHMWAM-TVNAWBKSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 632.71, ALogP 4.06, HBA 9, HBD 0, PSA 135.12, QED 0.21
Compound (SMILES): COc1ccc(CNc2cc(-c3cccc(C#N)c3)ncn2)c(OC)c1
InChIKey: VRFJPKSDXDTARK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.39, ALogP 3.64, HBA 6, HBD 1, PSA 80.06, QED 0.73
Compound (SMILES): O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NCc1ccccc1
InChIKey: CJUYJMAMNXOQKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.43, ALogP 2.8, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): COc1ccc(C2=C/C(=C\c3ccc(OC(C)=O)cc3)C(=O)O2)cc1
InChIKey: KZTHPCJPUAVZFG-LFIBNONCSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.34, ALogP 3.6, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): O=C1CC(N2CCOCC2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey: ATQHBJIOMUCHEA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.28, ALogP 0.98, HBA 6, HBD 0, PSA 88.28, QED 0.6
Compound (SMILES): CCOC(=O)COc1ccc(Br)cc1/C=C/c1nc(O)nc(O)c1[N+](=O)[O-]
InChIKey: GKTPRSDDXINVGQ-HWKANZROSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.21, ALogP 2.67, HBA 9, HBD 2, PSA 144.91, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cnn2cccnc12
InChIKey: BQWYLULTMMYNLR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 272.7, ALogP 2.64, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c(C)c1
InChIKey: BBZOTEUEWGKUEA-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 361.4, ALogP 3.71, HBA 5, HBD 1, PSA 77.13, QED 0.6
Compound (SMILES): CCC1=Nc2ccccc2-c2nnc(SC)nc2O1
InChIKey: UIPKHDYTPHFKST-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.33, ALogP 3.09, HBA 6, HBD 0, PSA 60.26, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2C3C=CC(C3)C2C(=O)O)nc1C
InChIKey: KQSYOBQZSYZSAI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.4, ALogP 2.09, HBA 6, HBD 2, PSA 105.59, QED 0.62
Compound (SMILES): N#Cc1ccc(CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1
InChIKey: HYHCSMHOCPTOLR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.51, ALogP 4.74, HBA 7, HBD 0, PSA 67.64, QED 0.43
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCCC4)cc32)c1
InChIKey: OPSHUAHYZJSLQJ-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 517.61, ALogP 4.69, HBA 6, HBD 1, PSA 88.18, QED 0.51
Compound (SMILES): Cc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: RVMQHAZVEUQQPA-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 331.42, ALogP 4.54, HBA 3, HBD 1, PSA 34.39, QED 0.58
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2Br)cc1
InChIKey: OUXGAIHLHUOONA-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 304.19, ALogP 4.26, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Cc1cccn2c(Nc3ccccc3)c(-c3cccs3)nc12
InChIKey: OTBNMRUGHISSSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.41, ALogP 5.11, HBA 4, HBD 1, PSA 29.33, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(Cl)cc2)cc1
InChIKey: WFQLPPBJOVRFSP-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 384.91, ALogP 2.44, HBA 4, HBD 2, PSA 89.26, QED 0.72
Compound (SMILES): CCOC(=O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1NC(C)=O
InChIKey: KYIOKAUDHIQKBS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.22, ALogP 1.64, HBA 7, HBD 1, PSA 141.68, QED 0.49
Compound (SMILES): COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1
InChIKey: KENXSVKPYZUWFP-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 317.34, ALogP 2.38, HBA 6, HBD 1, PSA 91.76, QED 0.84
Compound (SMILES): COc1ccc(OC)c(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: NPJUDFYRNIOEHH-UKTHLTGXSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.35, ALogP 3, HBA 5, HBD 1, PSA 88, QED 0.74
Compound (SMILES): O=c1oc2c(-c3cccc(F)c3)cc(O)cc2s1
InChIKey: YAEMOVTYSOVDLG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.26, ALogP 3.37, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CC12CN3CC(C)(CN(C1)P3(=O)Oc1ccccc1)C2=O
InChIKey: QGAFLKLNVGYKBZ-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 306.3, ALogP 2.4, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): Cc1cccn2c(Nc3ccccc3)c(-c3ccccn3)nc12
InChIKey: RQJMCIAWFAIDHU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): CCC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: VGLUOHHKIOCJTM-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 392.46, ALogP 3.96, HBA 5, HBD 1, PSA 71.89, QED 0.69
Compound (SMILES): COc1cccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1OC
InChIKey: KFOZQTDVWJHDBM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.48, ALogP 4.05, HBA 5, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): CCCNC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIKey: NYSUBPFSEJOFDC-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 399.54, ALogP 3.17, HBA 5, HBD 1, PSA 81.49, QED 0.84
Compound (SMILES): CSC1CCCCC1(O)CSc1nc2ccccc2o1
InChIKey: SBPJNCKTKXCLSD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.46, ALogP 3.96, HBA 5, HBD 1, PSA 46.26, QED 0.87
Compound (SMILES): CC1CCCCN1c1nc(-c2ccncc2)nc2ccccc12
InChIKey: OXWFTMXZJCILRG-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 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): CCN=C(S)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: MBMJQKOVFIPRDH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.33, ALogP 2.31, HBA 3, HBD 2, PSA 47.94, QED 0.48
Compound (SMILES): NS(=O)(=O)c1nc(S(=O)(=O)O)c2[nH]cnc2n1
InChIKey: VAIYYFVTPIUDBS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 279.26, ALogP -1.75, HBA 7, HBD 3, PSA 168.99, QED 0.33
Compound (SMILES): NC(=NOC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cc1
InChIKey: PDVHJMJFGRFDBY-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 303.25, ALogP 2.21, HBA 5, HBD 1, PSA 107.82, QED 0.31
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIKey: UMLMAGFSDRQOKQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.51, ALogP 2.61, HBA 7, HBD 2, PSA 109.48, QED 0.51
Compound (SMILES): CCOc1ccccc1C(=O)NC1CCN(Cc2nnnn2C2CCCC2)CC1
InChIKey: BVNKGWYCRAJWJC-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 398.51, ALogP 2.58, HBA 7, HBD 1, PSA 85.17, QED 0.77
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2nc(C)c3nn(-c4ccc(Cl)cc4)c(C)c3c2=O)cc1OC
InChIKey: DJXFUTGCWYXYMC-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 495.97, ALogP 3.58, HBA 8, HBD 1, PSA 100.27, QED 0.4
Compound (SMILES): COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc12
InChIKey: OLSYVBGODJAHLH-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 425.92, ALogP 4.18, HBA 5, HBD 0, PSA 54.9, QED 0.63
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccccc1
InChIKey: GBFLQRFEPHIUQL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.44, ALogP 3.96, HBA 7, HBD 0, PSA 73.81, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccccc2F)o1
InChIKey: JMVDQTSSKXIZQZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.34, ALogP 3.28, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): O=C(Nc1cccc2cccc(NC(=O)c3ccco3)c12)c1ccco1
InChIKey: YOSXKUJMVDVRIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.34, ALogP 4.53, HBA 4, HBD 2, PSA 84.48, QED 0.57
Compound (SMILES): Fc1cccc(Nc2cc(-n3cccn3)ncn2)c1
InChIKey: BIKLNZVXIPYGJC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.26, ALogP 2.55, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=S)NC(=O)c1ccco1
InChIKey: RWXWZDVNLVKSTB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.34, ALogP 2.81, HBA 4, HBD 2, PSA 63.5, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc(Cl)cc2)no1
InChIKey: FKUIAHYXUCWPFZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.75, ALogP 3.37, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1
InChIKey: CNSQTPWCHATLQE-HIFRSBDPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.31, ALogP 1.68, HBA 5, HBD 0, PSA 71.86, QED 0.79
Compound (SMILES): CNC[C@@H](SC)c1ccc(O)c(O)c1
InChIKey: UJNDNLPDAZMWKI-SNVBAGLBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.3, ALogP 1.72, HBA 4, HBD 3, PSA 52.49, QED 0.67
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c23)CO1
InChIKey: SMQDVIHRIRIAST-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 473, ALogP 4.47, HBA 7, HBD 2, PSA 89.71, QED 0.58
Compound (SMILES): COc1ccc(NC2SC(=O)N(C)C2=O)cc1
InChIKey: ZJAXWNCTYMJXRJ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  80800 nM (pChEMBL 4.0929999351501465)
Descriptors: MW 252.29, ALogP 1.76, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)c2cccc(C(N)=O)c2)cc1
InChIKey: BLOAHLLODUSPIA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 513.62, ALogP 4.46, HBA 5, HBD 2, PSA 105.63, QED 0.32
Compound (SMILES): CCOC(=O)CCCc1c[nH]c2ccccc12
InChIKey: IOPNPSITAMJKFR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 231.29, ALogP 3.05, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): Cn1c(=O)c2nc(SCCN3CCOCC3)[nH]c2n(C)c1=S
InChIKey: OVDZYZANTZBNCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.46, ALogP 0.75, HBA 8, HBD 1, PSA 68.08, QED 0.65
Compound (SMILES): CCC(CC)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1
InChIKey: CFPQWUPXVUJEEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.51, ALogP 3.61, HBA 5, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(NCc3ccco3)n2)cc1
InChIKey: HHKVFZOGQMUNSZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.36, ALogP 4.02, HBA 5, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIKey: YFTJEVUCUZBPBY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.63, ALogP 4.52, HBA 6, HBD 3, PSA 88.38, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: BAIUNEXPCMWZAU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.55, ALogP 1.3, HBA 5, HBD 3, PSA 120.6, QED 0.45
Compound (SMILES): COc1ccccc1CCNC(=O)CSc1ccc(-c2ccco2)nn1
InChIKey: AVNTYGKVNYTKKY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.45, ALogP 3.2, HBA 6, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): COc1ccc(CCN(Cc2nc(-c3ccccc3)no2)Cc2nc(-c3ccccc3)no2)cc1OC
InChIKey: XTGFHXHVONNZGP-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 497.56, ALogP 5.05, HBA 9, HBD 0, PSA 99.54, QED 0.25
Compound (SMILES): CCCCn1c(SCc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21
InChIKey: YQIVKOGUTLMJSO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.52, ALogP 3.38, HBA 7, HBD 1, PSA 104.01, QED 0.62
Compound (SMILES): O=C(CCC(=O)NCCCc1ccccc1)NCCCc1ccccc1
InChIKey: WSBDCQQEFPJAKT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.48, ALogP 3.26, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C1OC(c2ccccc2)=N/C1=C\N1CCCCC1
InChIKey: CTMUJXYNODRRNK-QBFSEMIESA-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 256.3, ALogP 2.32, HBA 4, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(C3CC(=O)C(C4NCCc5ccccc54)C(=O)C3n3cncn3)c2)cc1
InChIKey: SFFJARIKISDPGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 534.66, ALogP 5.74, HBA 7, HBD 1, PSA 86.11, QED 0.33