lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2ccccc2F)c2ccccc12
InChIKey: DJRUPQVRZNGPJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.33, ALogP 3.62, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Cc1ccc(C)c(N=C(S)N(CCN(C)C)C(C)c2ccccn2)c1
InChIKey: KLWDHPPCMPMJOA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 356.54, ALogP 4.24, HBA 3, HBD 1, PSA 31.73, QED 0.48
Compound (SMILES): COc1cc(CN2CCCC(C(=O)c3ccccc3SC)C2)cc(OC)c1
InChIKey: LTONBXNBEKCFOE-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 385.53, ALogP 4.52, HBA 5, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): CCOc1ccccc1CNC(=O)Nc1cccs1
InChIKey: GGRKNAVHMVVVKD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.36, ALogP 3.47, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2
InChIKey: VTAGGZGUPOEWPD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 445.54, ALogP 1.57, HBA 6, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): Cc1n[nH]c2c1C(c1c[nH]c3ccccc13)C(C#N)=C(N)O2
InChIKey: CNFUFPBSUICSDC-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.31, ALogP 2.42, HBA 4, HBD 3, PSA 103.51, QED 0.64
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2c(c1)oc1ccccc12
InChIKey: JHRGJUDRQJKHAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.28, ALogP 3.39, HBA 3, HBD 2, PSA 79.54, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIKey: XBRZKRDYSHVZSA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 2.58, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CCCC(=O)C1=C(Nc2ccccc2OC)CC(C)(C)CC1=O
InChIKey: AZYWSVBRZKWCMK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.41, ALogP 4.12, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2nnn(Cc3ccccc3)c2n1
InChIKey: MOPMAFSIMNFLMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.42, ALogP 2.81, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): COc1cc(C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)o2)cc(OC)c1OC
InChIKey: MXNLDFZJHVARTK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.55, ALogP 2.48, HBA 9, HBD 2, PSA 124.81, QED 0.37
Compound (SMILES): Cc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2)cc1
InChIKey: PSPQRICALTVYAW-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 350.44, ALogP 5.29, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CCOc1cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC
InChIKey: SSWSVMYZHMLOML-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.61, ALogP 2.39, HBA 7, HBD 3, PSA 117.81, QED 0.46
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(O)nc3ccccc3c2n1C
InChIKey: RJHKEYFLGOQPLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.48, ALogP 3.28, HBA 5, HBD 2, PSA 70.39, QED 0.64
Compound (SMILES): S=C(Nc1ccc2c(c1)OCCO2)Nc1ccccc1Cl
InChIKey: RDADODNFYNKDIY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.8, ALogP 3.92, HBA 3, HBD 2, PSA 42.52, QED 0.82
Compound (SMILES): CCc1ccc(CSc2nccn2-c2ccccc2)cc1
InChIKey: IUNURSMEOCMLOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.42, ALogP 4.73, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)CO2
InChIKey: QYJCQVXDHIVKSX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 314.32, ALogP 2.5, HBA 3, HBD 1, PSA 58.64, QED 0.95
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnn2cccnc12
InChIKey: GBHYUTNSBXHCPK-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 282.26, ALogP 1.71, HBA 6, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): CCCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1
InChIKey: NNQVKTYGEHCQRH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 1.8, HBA 7, HBD 0, PSA 62.97, QED 0.71
Compound (SMILES): CCn1c(O)nnc1Sc1nc(C)nc2scc(-c3cccs3)c12
InChIKey: KDEMIOZWVOAGJT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.5, ALogP 4.2, HBA 9, HBD 1, PSA 76.72, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: RLXXEBBWEDVVRJ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.91, ALogP 3.12, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCCCc1ccccc1
InChIKey: AIFRVPFNLCKXQA-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 360.46, ALogP 3.78, HBA 3, HBD 1, PSA 51.1, QED 0.49
Compound (SMILES): CCN1CCCC1CNC(=O)COc1cc(=O)n(C)c2ccccc12
InChIKey: YYRAQNRNOUGRIX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.43, ALogP 1.52, HBA 5, HBD 1, PSA 63.57, QED 0.86
Compound (SMILES): O=C(O)c1ccc(CNCc2ccc(Cl)cc2)cc1
InChIKey: OKUKAJBNKVCXOV-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 275.74, ALogP 3.33, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1Cl
InChIKey: NNVVWNSHPCBEON-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 346.84, ALogP 1.27, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1ccccc1
InChIKey: ZMRQQNVSNKATDK-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 376.42, ALogP 2.6, HBA 5, HBD 1, PSA 76.46, QED 0.76
Compound (SMILES): CCn1c(N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)nc2ccccc21
InChIKey: WAUCTMSXIWMFNP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.52, ALogP 3.43, HBA 5, HBD 1, PSA 53.4, QED 0.72
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(=O)NC2(C(F)(F)F)C(F)(F)F
InChIKey: JPLIYAATNCPMGZ-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 440.77, ALogP 5.38, HBA 2, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1csc(N(C(=O)Cc2ccccc2F)c2ccccc2)n1
InChIKey: LQRXFSKCZASLLT-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 326.4, ALogP 4.5, HBA 3, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): O=C(c1ccccc1)N1CCN(CC(O)COc2ccc(Br)cc2)CC1
InChIKey: SGNUTIGGGCXXCJ-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 419.32, ALogP 2.65, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): Nc1nc(Nc2ccccc2F)sc1C(=O)c1ccccc1
InChIKey: LVEOTMMIVQXKHP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): CCC(CC)NC(=O)Nc1ccc(OC)cc1
InChIKey: QKNQPVAMCRGOKK-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 = 5011872.3 nM (pChEMBL 2.299999952316284)
Descriptors: MW 236.31, ALogP 3.01, HBA 2, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CC(C)(CSc1nncn1N)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: FMLAYTGETSAEDD-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 361.88, ALogP 1.49, HBA 7, HBD 2, PSA 102.9, QED 0.6
Compound (SMILES): O=C(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2)CC1
InChIKey: XREYINAEXCJZKC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.49, ALogP 1.92, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)c1
InChIKey: QKCFJGVKGWATGR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.32, ALogP 5.27, HBA 4, HBD 2, PSA 83.98, QED 0.43
Compound (SMILES): Cc1ccc(NC2OC(C(O)CO)C(O)C2O)cc1[N+](=O)[O-]
InChIKey: QYGZBLQSDVTLBE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.29, ALogP -0.88, HBA 8, HBD 5, PSA 145.32, QED 0.35
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)NC1CCCCC1
InChIKey: TULOHQMLGNXALJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.38, ALogP 2.87, HBA 6, HBD 1, PSA 81.16, QED 0.86
Compound (SMILES): SC1=NC2(CCCCC2)NC12CCCCC2
InChIKey: URGJOYDECMYFMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.4, ALogP 3.28, HBA 2, HBD 2, PSA 24.39, QED 0.62
Compound (SMILES): CC(=O)/C=C\c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: DRUOJRHUAMTZLK-SREVYHEPSA-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 364.75, ALogP 5.3, HBA 3, HBD 0, PSA 34.89, QED 0.59
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCC(=O)c1cccs1
InChIKey: YFPFKOFQEXGILH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.35, ALogP 3.27, HBA 6, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): CCOc1ccc(C(C)N=C(S)NC2CCCCC2)cc1
InChIKey: JOJHJLFVPMHXSV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.48, ALogP 4.35, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): O=C(COC(=O)c1c(F)cccc1F)Nc1ccccc1OC(F)F
InChIKey: IOAMVLQUNPPBAS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.26, ALogP 3.36, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Br.N=C1c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: CKSUPIZXXLFVPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.46, ALogP 1.96, HBA 4, HBD 2, PSA 93.57, QED 0.84
Compound (SMILES): CC(C)CC(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1
InChIKey: HZJXQLCZOVYAIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.47, ALogP 2.01, HBA 6, HBD 1, PSA 89.93, QED 0.82
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)C1CCCCC1
InChIKey: KSNJKWDFGMLPBJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.28, ALogP 2.85, HBA 5, HBD 1, PSA 81.16, QED 0.92
Compound (SMILES): Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1
InChIKey: BYRTVXWQFHOSMX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.37, ALogP 2.91, HBA 4, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4scc(C)n4c3=O)cc2)nc(C)n1
InChIKey: LPNTYCPRQUPMQF-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 470.54, ALogP 2.52, HBA 9, HBD 2, PSA 135.42, QED 0.46
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: HJLOVNJTINJWPP-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 381.5, ALogP 5.02, HBA 4, HBD 1, PSA 50.86, QED 0.39
Compound (SMILES): COC(=O)C1C(=O)N2CCCSC2=C(C#N)C1c1cccs1
InChIKey: PUFMKBQYAMNPLU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.42, ALogP 2.34, HBA 6, HBD 0, PSA 70.4, QED 0.61
Compound (SMILES): Cc1cc(C(=O)CS(=O)(=O)c2ccc(F)cc2)cc(C)c1OC(=O)N(C)C
InChIKey: SQELVLVGSZGXAX-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 393.44, ALogP 3.16, HBA 5, HBD 0, PSA 80.75, QED 0.58
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2ccc(F)cc2)N1Cc1ccco1
InChIKey: ZFHOAABWSJRMCN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.39, ALogP 4.26, HBA 4, HBD 2, PSA 82.36, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)cc(C)n2)c1C
InChIKey: OHKIVMBUIMVGTO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.44, ALogP 3.19, HBA 6, HBD 1, PSA 84.94, QED 0.37
Compound (SMILES): COc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: TUTFKQIOTHPXAR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.39, ALogP 3.87, HBA 7, HBD 0, PSA 91.29, QED 0.36
Compound (SMILES): Oc1cncc(Cc2ccccc2)c1
InChIKey: BBQJCGXVQMUHAR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 185.23, ALogP 2.38, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Cc1cccc(OCCNC(=S)NC(=O)c2cccnc2)c1
InChIKey: FYHJPPHHIBKPHB-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 315.4, ALogP 2.07, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): C/C=C\C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1
InChIKey: HQLDBPUZEACBMO-ZOOHUJNUSA-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 562.63, ALogP 4.25, HBA 6, HBD 2, PSA 131.16, QED 0.24
Compound (SMILES): Oc1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1
InChIKey: CDBGSWUVVRUXQM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 278.31, ALogP 3.79, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: IZYNEXPVYDPHQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.45, ALogP 3.66, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c1
InChIKey: AOEXHCCGRVRFRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.52, ALogP 3.16, HBA 6, HBD 1, PSA 63.99, QED 0.66
Compound (SMILES): O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1
InChIKey: IUVBBDKATUUSGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.33, ALogP 3.04, HBA 5, HBD 1, PSA 77.13, QED 0.63
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N(C)C(C)c2ccccn2)no1
InChIKey: UPLIQPOCWIEPBM-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 383.47, ALogP 4.2, HBA 6, HBD 0, PSA 68.46, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(CC(C)C)NC(N)=O)ccc1C
InChIKey: BLRJENRDBNUPNJ-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 398.53, ALogP 2.05, HBA 4, HBD 3, PSA 121.6, QED 0.59
Compound (SMILES): O=C(COC(=O)/C=C/c1cccs1)NC1CCCCC1
InChIKey: CESFSHJHVCJOIH-CMDGGOBGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.39, ALogP 2.75, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C(C)=O)c1C
InChIKey: KKEGBBVXANWQON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.38, ALogP 3.08, HBA 6, HBD 1, PSA 85.36, QED 0.67
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1
InChIKey: QICIVSKLAVRQMB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.37, ALogP 1.49, HBA 5, HBD 2, PSA 113.01, QED 0.86
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC1CCCO1
InChIKey: WEWUSMJPEOFVDD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.39, ALogP 2.25, HBA 7, HBD 0, PSA 62.06, QED 0.79
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: XDHHRRFTXFMYLX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.55, ALogP 2.32, HBA 7, HBD 1, PSA 96.87, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(C)o3)C2=O)c1
InChIKey: QRQQRMCYDJTOMZ-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 2.43, HBA 4, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1CCCCCC1
InChIKey: IJINABFBHKFXNV-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 344.37, ALogP 3.78, HBA 5, HBD 0, PSA 85.82, QED 0.61
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: ZAWHBVFQCAKSTI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.32, ALogP 1.98, HBA 5, HBD 2, PSA 100.61, QED 0.9
Compound (SMILES): O=C(CN(c1ccccn1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F
InChIKey: IETUOOAYHCSPJR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.4, ALogP 3.33, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC1CC(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)CC(C)(C)C1
InChIKey: YAQBCLMMAMJNPA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.47, ALogP 3.13, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)coc2c1
InChIKey: SQPCQTAIJUERJD-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 = 25932.15 nM (pChEMBL 4.590000152587891)
Descriptors: MW 414.48, ALogP 2.94, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): Oc1nc(Cc2ccccn2)nc2scc(-c3ccccc3Cl)c12
InChIKey: OCTKITMFDWMOJU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.83, ALogP 4.7, HBA 5, HBD 1, PSA 58.9, QED 0.58
Compound (SMILES): CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIKey: PZCXMOJYIVAXMP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.93, ALogP 2.44, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(S)n3-c3ccc(Br)cc3)cc2c1C
InChIKey: BWBGNJSCXQELDG-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 399.32, ALogP 5.08, HBA 4, HBD 2, PSA 46.5, QED 0.46
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)c(C)c2oc1=O
InChIKey: VQEIGFJGSMWILL-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 331.37, ALogP 1.96, HBA 5, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c(OC)c1
InChIKey: DYHDCOPWAZFRQO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.37, ALogP 3.8, HBA 5, HBD 2, PSA 89.8, QED 0.69
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)c1ccc2c(c1)OCO2
InChIKey: MEEKJTGSRXDPEW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.52, ALogP 3.26, HBA 5, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cc2ccccc2oc1=O
InChIKey: KKDGGMWPWSQWMX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.74, ALogP 3.38, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: WEZPQTKYFUHMTE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.42, ALogP 3.3, HBA 4, HBD 2, PSA 89.26, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CCSc2nnnn2C)cc1
InChIKey: YYYRWXOOCWTVJO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.35, ALogP 1.34, HBA 7, HBD 1, PSA 81.93, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CCNC(C)=O)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: JFMWVOSWIUYFRJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.44, ALogP 2.1, HBA 5, HBD 3, PSA 113.6, QED 0.62
Compound (SMILES): CCCN1CCCC(C(=O)c2cc(C)c(OC)c(C)c2)C1
InChIKey: WIFQZKFWPZEZCK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 289.42, ALogP 3.62, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccccc2)cc1
InChIKey: WDSHSODMGPVOLF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.49, ALogP 4, HBA 6, HBD 0, PSA 77.43, QED 0.49
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIKey: NQYZJOAACKTINM-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 412.45, ALogP 2.52, HBA 7, HBD 1, PSA 97.18, QED 0.6
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)C1CC1
InChIKey: RBJNTGDVYPIARP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.32, ALogP 1.59, HBA 2, HBD 2, PSA 41.13, QED 0.78