lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C(N)=O)cc1
InChIKey: ZKSTYZOHOCSEIR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.38, ALogP 0.98, HBA 5, HBD 2, PSA 115.56, QED 0.81
Compound (SMILES): CC(=O)c1sc(NC(=O)C(C)C)nc1C
InChIKey: ANFXSJDPGZAMEP-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 226.3, ALogP 2.25, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1ccc(-n2c(SCC(C)=O)nc3sc(C)c(C)c3c2=O)cc1
InChIKey: AELKFTXMNDAUTL-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 374.49, ALogP 3.75, HBA 7, HBD 0, PSA 61.19, QED 0.5
Compound (SMILES): Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: PTPRILYGRSXZTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.93, ALogP 1.97, HBA 7, HBD 1, PSA 114.78, QED 0.65
Compound (SMILES): CC(=O)Nc1nonc1NC(C)=O
InChIKey: FNERVSMMDXMONM-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 184.16, ALogP -0.01, HBA 5, HBD 2, PSA 97.12, QED 0.67
Compound (SMILES): Cc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1.Cl
InChIKey: BQKVTQQDSDSHSE-BXTVWIJMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.53, ALogP 4.27, HBA 5, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1-c1nccs1
InChIKey: JBAVBCTVCLTRNT-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 295.32, ALogP 3.1, HBA 6, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n1
InChIKey: KCVCQOMXXIMRIT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.33, ALogP 2.41, HBA 5, HBD 1, PSA 102.2, QED 0.69
Compound (SMILES): CC(C)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: GAXPTVANQKWUMH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.4, ALogP 3.67, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C1N(c2ccccc2)CCN1c1ccccc1
InChIKey: PBONVSBAAQAITF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 238.29, ALogP 3.13, HBA 1, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCn1c(/C=C2\C(=O)N(C)c3ccccc32)nc2ccccc2c1=O
InChIKey: SOBQACHTACGHKY-QINSGFPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.38, ALogP 2.93, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CSC3)c1C
InChIKey: VPVXTJQREPNHFO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.32, ALogP 4.84, HBA 5, HBD 1, PSA 60.06, QED 0.66
Compound (SMILES): O=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1ccco1
InChIKey: VHEONRISYDAGIL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.75, ALogP 3.35, HBA 4, HBD 1, PSA 50.93, QED 0.74
Compound (SMILES): Cc1cc2cc(CN(CCCN3CCOCC3)C(=O)NC3CCCCC3)c(O)nc2cc1C
InChIKey: OCZKUXCPTZVGRD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.62, ALogP 4.12, HBA 5, HBD 2, PSA 77.93, QED 0.66
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: DOHGYNDSSIUFBB-ISUBTBOSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 534.63, ALogP 8.27, HBA 2, HBD 0, PSA 27.03, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2cc(C)ccc2C)cc1
InChIKey: WHLKLDZLPQJBJK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.53, ALogP 2.66, HBA 7, HBD 1, PSA 89.77, QED 0.48
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)N1CCOCC1
InChIKey: QQBVQRZRZQFWGL-ACCUITESSA-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 317.35, ALogP 0.88, HBA 6, HBD 0, PSA 78.94, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C
InChIKey: HHWVZTBKAOMKJK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.93, ALogP 2.7, HBA 6, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=S)NC(=O)C2CCCCC2)c(Br)c1
InChIKey: HCUGFPVXYMTSRY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.38, ALogP 2.99, HBA 4, HBD 3, PSA 79.46, QED 0.48
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1
InChIKey: DUBIEZHYNDNTFM-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 483.5, ALogP 3.6, HBA 8, HBD 2, PSA 140.74, QED 0.38
Compound (SMILES): O=C(N/C(=C/c1ccco1)C(=O)N1CCCCCC1)c1cccs1
InChIKey: KLCZTGVLRSMQTI-FYWRMAATSA-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 344.44, ALogP 3.51, HBA 4, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: REPLBJNVLLGJJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.47, ALogP 3.26, HBA 5, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): COC(=O)C(=C/C(C)=C/c1cccs1)C(=O)OC
InChIKey: FXHPKFVQVIUVAY-VQHVLOKHSA-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 266.32, ALogP 2.42, HBA 5, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): COc1ccc(Nc2nc3ccccc3n3cnnc23)cc1
InChIKey: KDSIKKSNDPOVSX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.31, ALogP 3.03, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): CSc1cccc(NC(=O)CSc2ccccc2)c1
InChIKey: MZJCAHRTTUDPGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.43, ALogP 4.14, HBA 3, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCCCCC1
InChIKey: VMLMHJMGLSHFPL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.36, ALogP 2.08, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCCCCC1
InChIKey: GESPHSRCKCLDDR-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 286.33, ALogP 3.06, HBA 4, HBD 1, PSA 66.57, QED 0.92
Compound (SMILES): O=c1[nH][nH]c(=S)c(=O)[nH]1
InChIKey: FCVAHFBERPXWKI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 145.14, ALogP -0.88, HBA 3, HBD 3, PSA 81.51, QED 0.41
Compound (SMILES): Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: RFLQEZYPIYOZPU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.39, ALogP 3.06, HBA 4, HBD 1, PSA 68.39, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1O
InChIKey: VXOBVITXXIYHST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.53, ALogP 3.44, HBA 7, HBD 3, PSA 126.85, QED 0.38
Compound (SMILES): CCN(CC)C(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: JXCMZUDCXINBFK-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 305.37, ALogP 2.68, HBA 4, HBD 0, PSA 55.84, QED 0.84
Compound (SMILES): CCCn1c(=S)[nH]c2cc(C(=O)NC3CCCCC3)ccc2c1=O
InChIKey: YITQLRBASCKSIA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.47, ALogP 3.53, HBA 4, HBD 2, PSA 66.89, QED 0.83
Compound (SMILES): COc1ccc(CC2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c(OC)c1
InChIKey: YBKNAMXBDJQKEM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.46, ALogP 4.06, HBA 5, HBD 0, PSA 76.15, QED 0.55
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NCc1nc(-c2ccccc2)no1
InChIKey: XMBWFZGJYFDFRS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.77, ALogP 3.25, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCOCC1
InChIKey: ZLQTWTBHAYMOCS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.51, ALogP 2.72, HBA 5, HBD 1, PSA 67.33, QED 0.82
Compound (SMILES): CCN1C(C#N)=C(C#N)N=C(C)CC1(C)C
InChIKey: SOOYMAVLCBLUTN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.29, ALogP 2.21, HBA 4, HBD 0, PSA 63.18, QED 0.67
Compound (SMILES): O=C(c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)N1CC[C@H](O)C1
InChIKey: BVLGYBABXLJCDK-HNNXBMFYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.81, ALogP 3.28, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): COCc1nc2ccccc2n1CCOc1ccccc1OC
InChIKey: MZDPRTQDVFTACE-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 312.37, ALogP 3.27, HBA 5, HBD 0, PSA 45.51, QED 0.67
Compound (SMILES): Cc1nnc(NC(=O)CCC(=O)N2CCC(C)CC2)s1
InChIKey: VGPIRUGKZMEGNU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.4, ALogP 1.82, HBA 5, HBD 1, PSA 75.19, QED 0.92
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIKey: ZFIJJDPVZOSOIG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.43, ALogP 2.89, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12
InChIKey: WIIWEMLARZLCGC-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 431.55, ALogP 4.65, HBA 8, HBD 0, PSA 65.08, QED 0.29
Compound (SMILES): CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: YPCJTDICOPOBBN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 339.37, ALogP 3.39, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): Nc1ccc(C(=O)OCC(=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: MWHLYLGEIKBDAX-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 343.3, ALogP 1.29, HBA 7, HBD 2, PSA 141.63, QED 0.36
Compound (SMILES): O=C(Nc1nnc(SCCC2OCCO2)s1)C1CC(=O)N(c2ccccc2)C1
InChIKey: UVIPVPPAEXOZEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.52, ALogP 2.38, HBA 8, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): Cc1nn(CC(=O)Nc2ccncc2)c(C)c1[N+](=O)[O-]
InChIKey: WWOHKMNVASVUCU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.27, ALogP 1.44, HBA 6, HBD 1, PSA 102.95, QED 0.67
Compound (SMILES): CN(C)CC(C)(C)CNC(=O)c1cc(Br)cc(Br)c1O
InChIKey: VLXOAKIQLNWNOJ-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 408.13, ALogP 3.23, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)cc1
InChIKey: ZVLVYXGEMNXQFZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.27, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): C/C=C/c1ccc(OCC(O)CN(C)Cc2ccc(SC)cc2)c(OC)c1.O=C(O)C(=O)O
InChIKey: QRMDACIGUCFDLL-IPZCTEOASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.55, ALogP 4.32, HBA 5, HBD 1, PSA 41.93, QED 0.62
Compound (SMILES): O=C(O)C1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2C(=O)O)c1
InChIKey: WBXQXTJZCCCEMD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.48, ALogP 0.16, HBA 6, HBD 2, PSA 149.36, QED 0.65
Compound (SMILES): CCCn1c(=N)n(CC(=O)c2cccs2)c2ccccc21
InChIKey: HNRDJUNVFHZJBQ-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 299.4, ALogP 3.28, HBA 5, HBD 1, PSA 50.78, QED 0.72
Compound (SMILES): Cc1c(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: YVBUSFOMMUZDBT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 435.48, ALogP 1.41, HBA 6, HBD 2, PSA 105.44, QED 0.55
Compound (SMILES): CN(C)CCNC(=O)Nc1cccc(Cl)c1Cl
InChIKey: KRCDWRPSCJOVSK-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 276.17, ALogP 2.68, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: HNHCPLISDRQEHC-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 354.41, ALogP 3.46, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CC(=O)N1CC2(NC(=O)c3ccccc3N2)c2ccccc21
InChIKey: NFKBCJKYYLOKHN-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 293.33, ALogP 2.06, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCN(CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1cccc(C)c1
InChIKey: MIJKPODRPGHWAX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.61, ALogP 2.65, HBA 7, HBD 1, PSA 95.5, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCCO)n2CCCc1ccccc1
InChIKey: UAYMOGKOJOAKAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.47, ALogP 1.53, HBA 7, HBD 2, PSA 92.91, QED 0.46
Compound (SMILES): COC(=O)c1cc2sc(C)cc2n1Cc1nc(-c2ccc(C)cc2)oc1C
InChIKey: NYUXVLKAIHAWEU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.47, ALogP 5.12, HBA 6, HBD 0, PSA 57.26, QED 0.46
Compound (SMILES): Cc1oc(-c2ccccc2)nc1Cn1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21
InChIKey: MUJWYCKGMNYNPC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.48, ALogP 4.72, HBA 6, HBD 0, PSA 65.85, QED 0.43
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(F)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: DSIFLCRZJBFRNA-YBEGLDIGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.37, ALogP 3.11, HBA 6, HBD 1, PSA 98.08, QED 0.29
Compound (SMILES): O=C1/C(=C\c2ccc(C(F)(F)F)cc2)CSc2sccc21
InChIKey: IWLFDFLYKRXFIX-YFHOEESVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.36, ALogP 5.14, HBA 3, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): Cc1snc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N
InChIKey: JLPANVCLWIEYAG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.37, ALogP 3.21, HBA 7, HBD 0, PSA 96.89, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccc(O)cc2)cc1
InChIKey: GRUXJWYGYWTMNW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.28, ALogP 2.74, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(C(=O)NC(C)C)oc(=O)c3ccccc23)cc1
InChIKey: YKDASZCVLMTTCV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 321.38, ALogP 3.91, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): CCCc1nc2c(ccc3ccccc32)cc1CC
InChIKey: TZADNQRCIVSRSJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.36, ALogP 4.9, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): CC(C)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIKey: VXDKPGPHDUWUFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.38, ALogP 3.48, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): O=C1C(c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1C1CCCC1
InChIKey: CISQWTBXCLPQRQ-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 410.45, ALogP 3.41, HBA 4, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIKey: UNBSCAJISLJXRQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 0.99, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CC(=O)[C@@]1(/N=N\c2ccc(S(N)(=O)=O)cc2)CCOC1=O
InChIKey: GSDDFQLDOSXWCA-VCHHOEMESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.32, ALogP 0.69, HBA 7, HBD 1, PSA 128.25, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C)c3)nc2)c1
InChIKey: NZJWCUHISVYEOK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.4, ALogP 4.2, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): CCCCCCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C
InChIKey: ZIAYDJXQRMBMON-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.6, ALogP 3.42, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): CC(=O)Nc1cc[n+](C(C)C(=O)c2ccc(Cl)cc2)cc1.[Cl-]
InChIKey: VPWHPNYKOFFQJM-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 303.77, ALogP 3.03, HBA 2, HBD 1, PSA 50.05, QED 0.7
Compound (SMILES): CC[C@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@H]2[C@@H]5O)N3[C@@H]1O
InChIKey: CJDRUOGAGYHKKD-IJYHTHNNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.44, ALogP 1.55, HBA 4, HBD 2, PSA 46.94, QED 0.82
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: MSMSBEXGVSSPPH-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 433.21, ALogP 4.7, HBA 4, HBD 1, PSA 59.92, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: HYKPORUPQAPRPZ-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.46, ALogP 3.34, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cn1
InChIKey: JUGYSTXVJYRXPY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.39, ALogP 3.79, HBA 5, HBD 1, PSA 81.43, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1Cl
InChIKey: WRSZJRKTNJDJAD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.87, ALogP 2.03, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)cc1
InChIKey: ZXHOMSNUUFYZPR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.91, ALogP 6.19, HBA 4, HBD 1, PSA 55.13, QED 0.4
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: FIZXQXATBUPVQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.54, ALogP 4.67, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): Cc1c(CCC(=O)N[C@@H](C)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIKey: JYVPSHHYNOXDHM-ZDUSSCGKSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3715 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.45, ALogP 3.56, HBA 5, HBD 2, PSA 109.75, QED 0.62
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@H]4C(=O)N(c5ccc(F)cc5F)C(=O)[C@@H]4CC[C@H]23)cc1
InChIKey: SACNCMPTQMJRRA-DXKGAWIPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 543.52, ALogP 2.51, HBA 8, HBD 3, PSA 137.76, QED 0.39
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21
InChIKey: BREQZOXPJPXXRJ-CMDGGOBGSA-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 343.4, ALogP 2.84, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)N1CCOCC1
InChIKey: ZXHYKENARIKUMO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 336.41, ALogP 2.05, HBA 6, HBD 0, PSA 60.77, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1nc(-c2ccccc2)cs1
InChIKey: XDNZUKPQNARKJW-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 351.39, ALogP 3.36, HBA 6, HBD 1, PSA 77.13, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIKey: UVRYQXVGHZOOQP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 296.37, ALogP 5.27, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COC(=O)C1CC1C(NC(=O)[C@@H]1CCCN1)c1ccccc1
InChIKey: BXKVQCXMSHLPES-YFXXHVASSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.37, ALogP 1.4, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCC1
InChIKey: FLHMFRNKQFTXHZ-RMKNXTFCSA-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 475.64, ALogP 2.49, HBA 5, HBD 0, PSA 78, QED 0.61
Compound (SMILES): Cc1ccc(OC(=O)c2ccc(C)c(C)c2)cn1
InChIKey: HDRSXOPTXZMKCM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.29, ALogP 3.23, HBA 3, HBD 0, PSA 39.19, QED 0.76