lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCC(=O)Nc1ccc(F)c(F)c1
InChIKey: PCPUHGUQUAYRHL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 215.2, ALogP 1.94, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cccs1)c1ccccc1
InChIKey: SGPCEFGITALHGC-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 246.29, ALogP 2.79, HBA 4, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[K+]
InChIKey: ULBKMFLWMIGVOJ-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.45, ALogP 1.48, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: WGJYKDZEWRMWTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.35, ALogP 1.71, HBA 4, HBD 0, PSA 71.52, QED 0.72
Compound (SMILES): NC1=NC(=O)/C(=C\c2ccsc2)S1
InChIKey: LMIMBTHCPZTIRH-ZZXKWVIFSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.28, ALogP 1.68, HBA 4, HBD 1, PSA 55.45, QED 0.72
Compound (SMILES): CCCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1
InChIKey: SZTCDGWWNAHPIP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.85, ALogP 3.14, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): Cc1ccc(N=Nc2c(N)n[nH]c2N)cc1
InChIKey: MDJILMQDTKUXND-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 216.25, ALogP 2.3, HBA 5, HBD 3, PSA 105.44, QED 0.67
Compound (SMILES): O=C1C2CCCN2C(c2ccc(Br)cc2)N1c1ccc(F)cc1
InChIKey: QHMCMUAYVCTDJP-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 375.24, ALogP 4.1, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cc1nn(-c2ccc(NC(=O)c3ccncc3)cc2)c(C)c1Cl
InChIKey: FLGUEQLEOWFNGP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.79, ALogP 3.79, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCC1
InChIKey: WQKOIGIXISYXPV-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 287.75, ALogP 3.86, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): O=c1sc2ccccc2n1CCOc1ccccc1
InChIKey: PWFRUVAXYCWKLC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.34, ALogP 3.14, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)N2CCCCCC2)cc1OC
InChIKey: BNHSGPMNGFFGMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 522.62, ALogP 4.26, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1
InChIKey: HOMUUPSXJVNPIQ-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 307.38, ALogP 0.85, HBA 6, HBD 3, PSA 105.92, QED 0.65
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C
InChIKey: BWJATXWCHCKBCQ-KOEQRZSOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.57, ALogP 5.58, HBA 6, HBD 0, PSA 84.98, QED 0.33
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2cnn3CCc2ccccc2)CC1.Cl
InChIKey: DWVWAVYUOYUXIK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 350.47, ALogP 2.52, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): COc1ccc(CN=C(S)NCc2ccc(Cl)cc2)cc1OC
InChIKey: PQOIANZRFSDJSS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.87, ALogP 3.93, HBA 3, HBD 2, PSA 42.85, QED 0.47
Compound (SMILES): CCN(CC)CCCC1(CN)OCCc2ccccc21.Cl
InChIKey: XLTMFCNFJWQVGH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.42, ALogP 2.54, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): OCCOc1ccc(CN2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)cc1
InChIKey: SMIBBZBHIXASRZ-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 413.54, ALogP 2.98, HBA 5, HBD 1, PSA 39.18, QED 0.76
Compound (SMILES): CCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21
InChIKey: FHPCHTWCEGAZLH-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 313.35, ALogP 2.72, HBA 4, HBD 1, PSA 70.75, QED 0.88
Compound (SMILES): C[n+]1c(/C=C/c2ccc3c(c2)OCO3)ccc2ccccc21.[I-]
InChIKey: DSJDARJEBVKLSG-MLBSPLJJSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.34, ALogP 3.56, HBA 2, HBD 0, PSA 22.34, QED 0.67
Compound (SMILES): COc1nc(N(C)S(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl
InChIKey: IXSUDQANYSRDBS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.82, ALogP 2.58, HBA 5, HBD 0, PSA 72.39, QED 0.85
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(c2ccccc2O)CC1
InChIKey: JKBUWWDIIROVRV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.43, ALogP 3.27, HBA 4, HBD 1, PSA 53.01, QED 0.77
Compound (SMILES): CC1CCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)CC1
InChIKey: TVVZELBMSSTPPC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.3, ALogP 2.94, HBA 5, HBD 0, PSA 76.59, QED 0.48
Compound (SMILES): COCCN1C(=O)N(c2cccc(C)c2)C(=O)C1CC(=O)Nc1ccc(OC)cc1
InChIKey: LFWSHBVSHBRPAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.46, ALogP 2.82, HBA 5, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1
InChIKey: YSQSVBLWCVGLJY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.47, ALogP 4.59, HBA 7, HBD 0, PSA 74.83, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NCCc3nc4ccccc4[nH]3)ccc12
InChIKey: NHYDKAMBHGWVSG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.4, ALogP 2.72, HBA 5, HBD 2, PSA 97.22, QED 0.5
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O)c1cccs1
InChIKey: YXEQXDMENYMCRC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.31, ALogP 2.63, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1
InChIKey: OEXOFUIHFWWZRH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 419.38, ALogP 2.69, HBA 7, HBD 1, PSA 98.99, QED 0.55
Compound (SMILES): Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1
InChIKey: IAPUDLWFEXAJCG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.42, ALogP 3.6, HBA 5, HBD 1, PSA 64.35, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIKey: PWGKOPJOKIXDOX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.51, ALogP 4.83, HBA 6, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIKey: JMJBGEKFLHZJFK-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 394.38, ALogP 2.41, HBA 5, HBD 2, PSA 113.01, QED 0.75
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccccc3)no2)cc1OCC
InChIKey: JPPIQETUUBNFCC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.35, ALogP 4.2, HBA 5, HBD 0, PSA 57.38, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Nc2cccc(C)c2C)c(C)c1
InChIKey: LJYLHAAMDAHTTE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.44, ALogP 2.94, HBA 3, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N(C)C(C)c3ccccn3)c(C)c2c1
InChIKey: HGPROSHOHOPVCH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.83, ALogP 4.93, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(Cc2c(O)oc3ccccc3c2=O)CC1
InChIKey: FBVNVVXFKUIVAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.37, ALogP 2.27, HBA 6, HBD 1, PSA 79.98, QED 0.87
Compound (SMILES): C=CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C
InChIKey: OBMFNHGYGJCRSM-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 323.3, ALogP 0.94, HBA 6, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): N.O=c1cc(O)[nH]c(=O)n1C1CCCCCC1
InChIKey: ZTNYYRBTCOXVLQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 224.26, ALogP 1.14, HBA 4, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): O=C1CC(c2cccs2)Cc2nc(NCC3CCCO3)ncc21
InChIKey: OOOCFQVGIYNZOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.43, ALogP 3.04, HBA 6, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc([N+](=O)[O-])cn1
InChIKey: CKNRSRNPHDAVSF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.75, ALogP 3.36, HBA 5, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: REWVSEUYDFQNLU-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 421.44, ALogP 5.65, HBA 4, HBD 0, PSA 56.26, QED 0.55
Compound (SMILES): O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1
InChIKey: JMXVCIRSULFZLE-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 376.42, ALogP 3.66, HBA 7, HBD 3, PSA 103.27, QED 0.6
Compound (SMILES): c1cncc(CNc2ncnc3sccc23)c1
InChIKey: OQQMNOYZJPTICM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.31, ALogP 2.7, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1
InChIKey: PHUGMSFENQCJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.58, ALogP 3.54, HBA 8, HBD 0, PSA 67.79, QED 0.55
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: DVDXQANSIBXTGV-STZFKDTASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.44, ALogP 4.06, HBA 4, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1CCc1ccccc1
InChIKey: COTHHWVMFQBANM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.38, ALogP 3.59, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1ccc(Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1
InChIKey: HYOZPWOKXLGQRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39, ALogP 3.16, HBA 5, HBD 0, PSA 57.14, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: YHHQZLFZISHRPF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.56, ALogP 4.83, HBA 6, HBD 2, PSA 90.95, QED 0.57
Compound (SMILES): O=c1onc(-c2ccc(Cl)cc2)n1Cc1ccc(F)cc1
InChIKey: GVVZHVJENLNQQA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.71, ALogP 3.34, HBA 4, HBD 0, PSA 48.03, QED 0.75
Compound (SMILES): O=C(O)CCCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WKQMBWYARCDXPR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.75, ALogP 2.89, HBA 3, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): O=C(OCc1nnc(-c2ccc(Br)cc2)o1)c1ccco1
InChIKey: BNCSDXOYJVYYGP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.14, ALogP 3.45, HBA 6, HBD 0, PSA 78.36, QED 0.67
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1cccs1
InChIKey: HEPYZVOFXYSVGR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.32, ALogP 2.55, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Oc1ccc(Br)cc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: VMNBJKNBNIHETB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 494.32, ALogP 4.65, HBA 7, HBD 0, PSA 115.82, QED 0.19
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)C(C)C)cc1
InChIKey: OYPHTBKTZCNURT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 167.38 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.41, ALogP 3.26, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): O=c1c2nccnc2[nH]c(=S)n1Cc1ccccc1Cl
InChIKey: DUIACHFIJNRPKG-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 304.76, ALogP 2.55, HBA 5, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC(C)(C)NC2(C)C
InChIKey: HTFOUFWTSLDNCM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.96, ALogP 4.37, HBA 6, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)Nc3cccc(C)c3)c(C#N)cc2c1
InChIKey: DZAOCAVTPRLLJV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.46, ALogP 4.05, HBA 5, HBD 3, PSA 99.07, QED 0.53
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(F)cc2Cl)CC1
InChIKey: QUMDSKWDUIUZNB-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 539.07, ALogP 3.81, HBA 6, HBD 1, PSA 82.19, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)N1C(CC(=O)Nc2cc(Cl)ccc2C)C(=O)NC2CCCCC21
InChIKey: DJDDTYQCCFQBQZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.97, ALogP 3.94, HBA 4, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc3c(c2)nnn3C)cc1
InChIKey: TUDHXGABRMZEKT-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 295.35, ALogP 2.29, HBA 5, HBD 1, PSA 63.05, QED 0.8
Compound (SMILES): CCN(CC)C(=O)N1CCn2c(nc3ccccc32)C1
InChIKey: BRGPUQAOHSMBJE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 272.35, ALogP 2.31, HBA 3, HBD 0, PSA 41.37, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)c2cccc(F)c2)no1
InChIKey: IIUIMYMUBSVXQL-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 220.2, ALogP 2.37, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): Oc1ccc(Cl)cc1C1=CC(C(F)(F)C(F)F)=NCCN1
InChIKey: XSLBFBLKPZRBNX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10855 nM (pChEMBL 4.960000038146973)
Descriptors: MW 322.69, ALogP 3.33, HBA 3, HBD 2, PSA 44.62, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)C2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1
InChIKey: RNLMRCNBOGLHPK-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 355.35, ALogP 2.41, HBA 6, HBD 1, PSA 103.06, QED 0.63
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCn2nnc3ccccc3c2=O)C(C)C)c1
InChIKey: NSCRQTMYGAGTQW-IBGZPJMESA-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 440.46, ALogP 1.76, HBA 9, HBD 1, PSA 121.64, QED 0.53
Compound (SMILES): CN1CC(c2ccccc2)C2(SC(=S)N(Cc3ccco3)C2=O)C12C(=O)Nc1ccccc12
InChIKey: WNNPRGGVTYMKOL-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 475.6, ALogP 3.96, HBA 6, HBD 1, PSA 65.79, QED 0.58
Compound (SMILES): COc1ccc(-c2[nH]nc(C(F)(F)F)c2-c2cc3ccccc3o2)c(O)c1
InChIKey: LWKCIPORVGAZTO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.32, ALogP 5.22, HBA 4, HBD 2, PSA 71.28, QED 0.52
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIKey: AWRLZPITMPTRCC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.87, ALogP 4.72, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): COC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIKey: PNGBBOPTVZYPHQ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 316.4, ALogP 3.07, HBA 7, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): CSc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)cc1
InChIKey: ITGICRBJOIMLGG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 349.84, ALogP 3.17, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CCCCn1c(S)nnc1-c1ccoc1C
InChIKey: FZXSTUSBNNLYRV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.33, ALogP 2.94, HBA 5, HBD 1, PSA 43.85, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NC1CCCC(C)C1C
InChIKey: HBPCLWDVOVVJRO-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 383.58, ALogP 3.77, HBA 3, HBD 2, PSA 61.77, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: CVXIPZBGCJNGJW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.48, ALogP 1.85, HBA 5, HBD 0, PSA 80.75, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2ccccc2)cs1
InChIKey: CIOABIWMQSVPTA-VQHVLOKHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.4, ALogP 4.19, HBA 5, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): COc1cc2ccccc2c2c1CCCC2=O
InChIKey: HWANYLQGYHJQSI-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 226.27, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): Cc1ccc(OCCCn2ccnc2)c([N+](=O)[O-])c1
InChIKey: ITOYBUOIOCHELP-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 261.28, ALogP 2.57, HBA 5, HBD 0, PSA 70.19, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)Cc4cccs4)cc3)nc2c1
InChIKey: BSBPSAZERAVRKV-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 347.44, ALogP 4.78, HBA 3, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): Cc1c(Cl)cccc1N=C([S-])/C(=C(\O)c1ccc(Cl)s1)[n+]1ccccc1
InChIKey: BCDRZNPOBRAABB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.37, ALogP 5.81, HBA 4, HBD 1, PSA 36.47, QED 0.19
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc21)NCCC1=CCCCC1
InChIKey: GNCJXOBEJBYTPL-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 341.41, ALogP 2.59, HBA 5, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: YLABAADXHDTJLL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.43, ALogP 2.81, HBA 6, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCN(c3ccccc3)CC2)n1
InChIKey: RFGSJKRQMVGIFQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.62, ALogP 3.55, HBA 9, HBD 2, PSA 92.43, QED 0.52
Compound (SMILES): CC1CCN(C(c2ccccc2)c2nnnn2C(C)(C)C)CC1.Cl
InChIKey: WXBAYXDCFMKZBC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.45, ALogP 3.25, HBA 5, HBD 0, PSA 46.84, QED 0.87
Compound (SMILES): O=C1OCCC1Sc1ncnc2sccc12
InChIKey: JBQLPVATSPZCEZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.32, ALogP 2.1, HBA 6, HBD 0, PSA 52.08, QED 0.6
Compound (SMILES): O=C(COc1ccccc1)NCCn1ccc2ccccc21
InChIKey: CKNKETHWBOCDMC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.35, ALogP 2.84, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)c1
InChIKey: GICMNQCFHFYERH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.28, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COc1cc(C)c(CN2CCC(Cc3ccccc3)CC2)cc1C
InChIKey: KLDJVUCROBXZPY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.48, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3[nH]ncc23)cc1
InChIKey: VEMGCIUNDVAVEA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.37, ALogP 2.32, HBA 4, HBD 3, PSA 103.95, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: SSOZXHAQRFYUFX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.64, ALogP 4.88, HBA 5, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): Cc1sc2nc(COC(=O)c3ccc(Cl)c(N)c3)nc(O)c2c1C
InChIKey: OCWKJWDZXQXLAI-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 363.83, ALogP 3.61, HBA 7, HBD 2, PSA 98.33, QED 0.54