lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2cccs2)CC1
InChIKey: GASSWSXEJRABJD-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.86, ALogP 3.89, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: ISYNLOSXLHEJMJ-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 449.53, ALogP 1.15, HBA 6, HBD 3, PSA 144.66, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)NC(C)C)ccc1Cl
InChIKey: GYDRGOOMECTAGI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.75, ALogP 2.04, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): CCc1ccc(/C=C/c2c[nH]c3ccccc23)[n+](CC)c1.[I-]
InChIKey: NYPNQQLXJCHAHA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.39, ALogP 4.21, HBA 0, HBD 1, PSA 19.67, QED 0.69
Compound (SMILES): O=C(Nc1cc2c(cc1C(=O)O)OCCCO2)c1ccc(F)cc1F
InChIKey: GDLUYOCEPCASSE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.29, ALogP 3.08, HBA 4, HBD 2, PSA 84.86, QED 0.89
Compound (SMILES): NCCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIKey: FKEMKIOGVDPJJH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.37, ALogP 1.47, HBA 8, HBD 4, PSA 145.02, QED 0.34
Compound (SMILES): N#CCSc1nc2nncc-2c(O)n1-c1ccccc1Br
InChIKey: CSYKWQGRWOVLDG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 362.21, ALogP 2.85, HBA 7, HBD 1, PSA 87.62, QED 0.57
Compound (SMILES): COCCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIKey: JTSDUTGZKIYZHM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.27, ALogP 1.91, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(c4ccccc4)CC3)c(C)o2)c1
InChIKey: SMLSEBGVDRMGNK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.57, ALogP 3.56, HBA 5, HBD 0, PSA 72.64, QED 0.55
Compound (SMILES): Clc1ccccc1Sc1ccc(-c2ccccn2)s1
InChIKey: ZTIILLSXHISXTN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.84, ALogP 5.61, HBA 3, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CN(Cc1ccco1)C(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIKey: JGLODKVJGIOJNG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.8, ALogP 2.82, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2cccc(Br)c2)N1Cc1ccco1
InChIKey: QGFFEGHKRRHRJZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.26, ALogP 4.89, HBA 4, HBD 0, PSA 63.66, QED 0.46
Compound (SMILES): CSCCC(NC(=O)COc1ccccc1)C(=O)OCC(=O)c1cc2ccccc2o1
InChIKey: WUXBJPDZXJCXOM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 31212 nM (pChEMBL 4.510000228881836)
Descriptors: MW 441.51, ALogP 3.48, HBA 7, HBD 1, PSA 94.84, QED 0.36
Compound (SMILES): CC(C)N(C(=O)c1nn(C)c2c1CSc1ccccc1-2)C1CCCCC1
InChIKey: BPBTVGAQNVAEJS-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 369.53, ALogP 4.88, HBA 4, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): CCn1cc(-c2cc(C(=O)O)c3ccccc3n2)c(C)n1
InChIKey: MUHQKDHCLHCDHZ-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 281.32, ALogP 3.12, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: QGFDXLXZYFNRKF-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 487.56, ALogP 2.01, HBA 6, HBD 1, PSA 113.09, QED 0.59
Compound (SMILES): Cc1ccc2nc3c(O)n(CC(=O)NCc4ccco4)ncc-3c2c1
InChIKey: IFQJZCRGJZMUMG-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 336.35, ALogP 2.46, HBA 6, HBD 2, PSA 93.18, QED 0.6
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: UNJFTJROBXMBIH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.35, ALogP 3.4, HBA 5, HBD 2, PSA 93.46, QED 0.85
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccccc1NC(=O)Cc1ccccc1
InChIKey: XFRGAFGJTXJRDS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.4, ALogP 3.83, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): CCCC(=O)c1c(NC(C)C)cc(C)oc1=O
InChIKey: SMPZQRNDZKZJBV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.3, ALogP 2.75, HBA 4, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2cccs2)cc1C
InChIKey: CLXZWRYEQAZNEI-BQYQJAHWSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.36, ALogP 4.17, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CN(C)CCCN(C(=O)CCc1ccccc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: VQTLFPGFOZMOPX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.51, ALogP 4.35, HBA 4, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): O=C(COc1ccccc1Cl)NCCC1=CCCCC1
InChIKey: DFFOHAFTTMXRDX-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 293.79, ALogP 3.73, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1
InChIKey: VKLYMAQZFAMGIA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.28, ALogP 0.56, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): Cc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1
InChIKey: WCBRJFPUVHSTLK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.58, ALogP 4.83, HBA 4, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Cc2cccc(F)c2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: JOIPCIZYOWSDGV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.9, ALogP 4.47, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): CCOC(=O)C1CCN(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)CC1
InChIKey: CYGOYGRORWIRAP-QBFSEMIESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.45, ALogP 1.73, HBA 6, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2c(C(=O)N3CCCCC3)c(C)n(C)c2C)o1
InChIKey: OXTIBUZWWIUHCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.51, ALogP 2.65, HBA 5, HBD 1, PSA 84.55, QED 0.85
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2ccc(F)cc2)c(N)nc1O
InChIKey: VLYCSYJSOFIBIL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 293.28, ALogP 1.21, HBA 6, HBD 2, PSA 117.07, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1Br
InChIKey: MWDINIJEFGRNRB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.32, ALogP 3.1, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2OC)cc1OC
InChIKey: CFARPYFSDUROHL-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.5, ALogP 2.14, HBA 9, HBD 1, PSA 100.39, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cc(-c3ccco3)[nH]n2)c(Br)c1
InChIKey: ZPOMFEHBKFPZBT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.28, ALogP 4.28, HBA 6, HBD 2, PSA 72.53, QED 0.5
Compound (SMILES): Cc1cccc(-c2nc(C#N)c(N3CCCCC3)o2)c1
InChIKey: SMJAAYGEDFTORN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.33, ALogP 3.51, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: ACFMJXAWJLAZCV-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 450.54, ALogP 1.76, HBA 6, HBD 3, PSA 109.33, QED 0.27
Compound (SMILES): COc1cccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)c1
InChIKey: BOLRSLXNACJTET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.57, ALogP 2.82, HBA 5, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): Cc1ccccc1OCC(O)CN.Cl.O
InChIKey: OAHXADZMWQCIHZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 181.24, ALogP 0.69, HBA 3, HBD 2, PSA 55.48, QED 0.72
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: FDSWTQNSIAIYOU-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.75, ALogP 2.24, HBA 6, HBD 1, PSA 91.42, QED 0.48
Compound (SMILES): Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1
InChIKey: CTBSWLOTQUKUIK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 19863 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.58, ALogP 3.48, HBA 7, HBD 3, PSA 144.55, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl
InChIKey: JVDQAMRTPQEOGT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.94, ALogP 4.05, HBA 8, HBD 2, PSA 107.95, QED 0.33
Compound (SMILES): CSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N
InChIKey: QIIMCPNTZSOJPI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.77, ALogP 3.45, HBA 5, HBD 1, PSA 86.49, QED 0.86
Compound (SMILES): COCCN(CCOC)Cc1c(C)nc2c(C)c(C)ccc2c1O
InChIKey: ASVNSNPVRKVHPG-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 332.44, ALogP 2.96, HBA 5, HBD 1, PSA 54.82, QED 0.81
Compound (SMILES): COc1ccc(COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIKey: YUISSUSCHQSLLM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.81, ALogP 4.2, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(NC(=O)c4ccco4)cc3)CC2)cc1
InChIKey: RTFPLZMVXUCDTG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.55, ALogP 2.75, HBA 6, HBD 1, PSA 109.16, QED 0.55
Compound (SMILES): CCCCN(C(=O)NC(=O)Nc1c(C)cc(C)cc1C)S(C)(=O)=O
InChIKey: FVGUNCHXTRCKLJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.46, ALogP 2.92, HBA 4, HBD 2, PSA 95.58, QED 0.85
Compound (SMILES): Br.CCCCCCCn1c(=N)n(CC(=O)c2ccco2)c2ccccc21
InChIKey: PLQDKQBLMQQIMF-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 339.44, ALogP 4.37, HBA 5, HBD 1, PSA 63.92, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3\C(=O)ON=C3c3ccccc3)o2)c([N+](=O)[O-])c1
InChIKey: PGXSGDSKKLJRNW-ATVHPVEESA-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 374.35, ALogP 4.51, HBA 6, HBD 0, PSA 94.94, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)C2CCN(CC(=O)Nc3nc(C)cs3)CC2)cc1
InChIKey: BIAZIEKTENDDNM-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 357.48, ALogP 3.29, HBA 5, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): O=C(CCC(=O)c1cccs1)NCc1ccccc1
InChIKey: SXKKPTYYAOUWHS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.36, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSc3nnc(-c4ccncc4)o3)n2)cc1
InChIKey: OHURVONIVQCPGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.45, ALogP 3.24, HBA 10, HBD 2, PSA 128.53, QED 0.47
Compound (SMILES): Cc1ccc(OC(=O)c2ccncc2)c(C)c1
InChIKey: AFCCLBUREOJUEH-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 227.26, ALogP 2.92, HBA 3, HBD 0, PSA 39.19, QED 0.58
Compound (SMILES): CCOc1ccc(CNCCCSc2ncccn2)cc1OC.Cl
InChIKey: NZMKOTVHOHXQOY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.46, ALogP 3.16, HBA 6, HBD 1, PSA 56.27, QED 0.41
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1
InChIKey: DTYJTYBLOKTMHT-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 287.38, ALogP 4.06, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(COc1ccccc1F)Nc1nnc(C2CCCCC2)s1
InChIKey: KCBWRIBOMFBSPB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.4, ALogP 3.74, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2c(C)nn(C)c2Oc2ccccc2)cc1
InChIKey: RRMQFJCZPCAPCF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.49, ALogP 3.05, HBA 6, HBD 1, PSA 82.45, QED 0.63
Compound (SMILES): O=C(c1ccccc1Br)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: URCNUFBBQLRUOH-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 401.33, ALogP 5.08, HBA 3, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(-c3ccccc3)c2OC(=O)c2ccco2)cc1
InChIKey: JEBXIBYDUQVKHI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.46, ALogP 4.13, HBA 7, HBD 0, PSA 91.4, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(-c2csc(Nc3ccccc3Cl)n2)on1
InChIKey: KRNFOZIERPWMDR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.8, ALogP 4.37, HBA 7, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): N#CC(C#N)=Cc1cc2ccccc2nc1N1CCCCC1
InChIKey: WICCROUGNIICAE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.35, ALogP 3.66, HBA 4, HBD 0, PSA 63.71, QED 0.79
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccccc1O
InChIKey: AZQRWWJULWWLFG-WJDWOHSUSA-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 461.95, ALogP 3.1, HBA 6, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: BWMNXEZOASHCQA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.99, ALogP 2.28, HBA 5, HBD 1, PSA 96.02, QED 0.63
Compound (SMILES): COc1ccc(CN2CN(c3ccc(Cl)cc3)C(=O)N(n3cnnc3)C2)cc1
InChIKey: YOADNZAOIYUEEI-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 398.85, ALogP 2.94, HBA 6, HBD 0, PSA 66.73, QED 0.66
Compound (SMILES): Cc1ccc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc1
InChIKey: ZSYONFKEMLNZNY-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 313.4, ALogP 3.43, HBA 4, HBD 1, PSA 68.02, QED 0.89
Compound (SMILES): NC1=NC(=O)/C(=C/c2cccs2)S1
InChIKey: BZJRHGCXHGIZDB-XQRVVYSFSA-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 210.28, ALogP 1.68, HBA 4, HBD 1, PSA 55.45, QED 0.72
Compound (SMILES): CCNc1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1
InChIKey: RYJUOGGBBFWOIC-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 374.47, ALogP 1.87, HBA 8, HBD 2, PSA 92.27, QED 0.71
Compound (SMILES): Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3cccs3)nc12
InChIKey: FEZYZTSRJRNDCP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.5, ALogP 2.97, HBA 6, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): C/C(=C\C#N)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: QFMOGESHHMNBSZ-PKNBQFBNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.32, ALogP 2.32, HBA 5, HBD 1, PSA 62.75, QED 0.87
Compound (SMILES): Clc1ccc(CCNc2nc3ccccc3n3nnnc23)cc1
InChIKey: YDVCJPJYPOGTML-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.78, ALogP 2.98, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ZVEIMEWQSLJRLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.26, ALogP 5.76, HBA 3, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1
InChIKey: LIVMUDVIMKFBTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.23, ALogP 5.91, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C(O)CCCn1cc(NC(=O)c2sc3ccccc3c2Cl)cn1
InChIKey: FCVCYIHSMRGXBN-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 363.83, ALogP 3.87, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(Br)ccc3O)no2)cc1
InChIKey: JHQXSHPFUNXPJM-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 389.21, ALogP 4.07, HBA 5, HBD 2, PSA 84.59, QED 0.66
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)nc2c1oc1ccccc12
InChIKey: NZJYEHDRBBHUHM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.39, ALogP 3.3, HBA 7, HBD 0, PSA 82.29, QED 0.29
Compound (SMILES): COCCn1nnnc1C(c1ccc(OC)cc1OC)N1CCN(c2ccccc2)CC1
InChIKey: DPVQGZDGTSOMJF-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 438.53, ALogP 2.25, HBA 9, HBD 0, PSA 77.77, QED 0.5
Compound (SMILES): Cl.Cn1cnc([N+](=O)[O-])c1SCC(=O)NN
InChIKey: NRMZFMIAFGJLEV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 231.24, ALogP -0.59, HBA 7, HBD 2, PSA 116.08, QED 0.24
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCCCC1C
InChIKey: JTKWBRIFJKXQPK-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 343.43, ALogP 3.08, HBA 4, HBD 2, PSA 74.43, QED 0.84
Compound (SMILES): Cc1ccc(NC2c3ncccc3C(=O)N2C2CCCCC2)cc1C
InChIKey: KAXKGOOKBJMXNP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 4.6, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): C=Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.[Br-]
InChIKey: ZGZHLVBBXNIGMS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.48, ALogP 4.06, HBA 3, HBD 1, PSA 46.11, QED 0.67
Compound (SMILES): Oc1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12
InChIKey: IKCQYPIFZFLJAS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.36, ALogP 4.13, HBA 5, HBD 1, PSA 58.9, QED 0.6
Compound (SMILES): CCC(C)NC(=O)C1CCCN(c2nc(C)cc(OC)n2)C1
InChIKey: FNWVYHYOJUGYRN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.41, ALogP 1.92, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): Cc1cccnc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1
InChIKey: OLNKHJPTWJMKST-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.48, ALogP 2.44, HBA 5, HBD 1, PSA 88.6, QED 0.87
Compound (SMILES): c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)nc1
InChIKey: CMCFKXITKZPDJI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 267.24, ALogP 2.53, HBA 6, HBD 0, PSA 70.27, QED 0.71
Compound (SMILES): COC(=O)c1ccc(NC(c2ccc(Cl)cc2)P(=O)(OC)OC)cc1
InChIKey: OAOLBXLLKDIQHR-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 383.77, ALogP 4.72, HBA 6, HBD 1, PSA 73.86, QED 0.55
Compound (SMILES): COc1cc(C(=O)N2CCN(C)CC2)cc(OC)c1OC.Cl
InChIKey: BCCRGYRXLHEHAM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.35, ALogP 1.1, HBA 5, HBD 0, PSA 51.24, QED 0.83
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1
InChIKey: DPPSLHPYSJUJBQ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.58, ALogP 3.64, HBA 6, HBD 1, PSA 97.71, QED 0.66
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIKey: YNUGWMQBQHUMLQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.35, ALogP 2.75, HBA 7, HBD 2, PSA 127.16, QED 0.54
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: DMLPQVUHUSUIBX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.43, ALogP 2.56, HBA 3, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(SCC(=O)NC3CCCC(C)C3C)nc2c1
InChIKey: QHENIWDDCSMSFJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.56, ALogP 3.65, HBA 6, HBD 1, PSA 89.27, QED 0.73
Compound (SMILES): CCOc1ccc2c(c1)/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N2
InChIKey: BDWZKZLRIUWYJC-KHPPLWFESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.57, ALogP 4.34, HBA 4, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)N1C2CCC1CC(O)(c1cccnc1)C2
InChIKey: JYGCJRGDFNDTFE-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 323.4, ALogP 3.13, HBA 3, HBD 2, PSA 65.46, QED 0.89
Compound (SMILES): CC1(C(=O)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl
InChIKey: SOWXGSMJCJIUJC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.13, ALogP 2.94, HBA 3, HBD 1, PSA 47.56, QED 0.85