lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3N)n2)cc1OC
InChIKey: IKPQFWBHCRNTQB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.37, ALogP 1.58, HBA 8, HBD 2, PSA 117.18, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: VIDVAYFQJBWKGN-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 425.51, ALogP 3.27, HBA 5, HBD 2, PSA 97.27, QED 0.63
Compound (SMILES): Cc1cccc(NCc2ccccc2O)n1
InChIKey: AEENCSHKTVTKMV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.27, ALogP 2.71, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Cc1ccc(C)c(CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)c1
InChIKey: CRTGXPKKEINAOE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.57, ALogP 4.24, HBA 4, HBD 0, PSA 59.38, QED 0.62
Compound (SMILES): CN1/C(=C/C(=O)c2ccc(Cl)cc2)Sc2cc3c(cc21)OCO3
InChIKey: YSCYFLTZARESHP-IDUWFGFVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.81, ALogP 4.33, HBA 5, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)c2ccco2)c2ccccc21
InChIKey: QQPPSZNODGNHCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.36, ALogP 3.2, HBA 5, HBD 1, PSA 63.92, QED 0.71
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)c1
InChIKey: RVJZAUSQEPAAAE-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 329.74, ALogP 3.65, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4CCCC4=O)cc3)sc2c1
InChIKey: NOIZMAHHWDQENR-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 415.5, ALogP 3.08, HBA 6, HBD 1, PSA 96.44, QED 0.71
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIKey: JHGJCBBDIBIKPL-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 390.4, ALogP 3.39, HBA 7, HBD 2, PSA 127.16, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCc1cn3nc(C)cc3nc1-2
InChIKey: GASVQCFUYUAYDF-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 265.32, ALogP 2.81, HBA 4, HBD 0, PSA 39.42, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)c2ccccc2-n2cccc2)cc1OC
InChIKey: VSZCJCHWSTWOEN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.4, ALogP 2.96, HBA 5, HBD 3, PSA 93.62, QED 0.59
Compound (SMILES): O=C(Cc1cccs1)NCc1cccc(F)c1
InChIKey: RADUKUQNMCTHEY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.31, ALogP 2.75, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: VONBSZVCFHEBKP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 290.39, ALogP 1.78, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)c2csc3c2CCCC3)C1
InChIKey: PSUWUZOXZUGHPC-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 334.53, ALogP 3.72, HBA 3, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1
InChIKey: OOVRWJNICFAMTA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.42, ALogP 2.81, HBA 4, HBD 1, PSA 54.04, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc32)c(C)c1
InChIKey: DPJVSDOPDMXUGO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 576.61, ALogP 4.07, HBA 8, HBD 2, PSA 120.66, QED 0.3
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIKey: IKQKKNPCDWGQIP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.94, ALogP 3.65, HBA 6, HBD 0, PSA 64.01, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(c2c(CN3CCCC3)c(=O)oc3ccccc23)CC1
InChIKey: BQEPGJNWQWTLJX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.53, ALogP 3.72, HBA 6, HBD 0, PSA 49.16, QED 0.59
Compound (SMILES): CC(C)n1c(NCc2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: CQNOTBWJUJFIAS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.43, ALogP 4.3, HBA 4, HBD 1, PSA 33.09, QED 0.76
Compound (SMILES): Cc1cccc(CCn2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3F)c2=O)c1
InChIKey: ISOFOLWSIWJLIU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.47, ALogP 3.49, HBA 5, HBD 1, PSA 73.1, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(CSCc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: NMCKETLUGKTIKJ-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 428.6, ALogP 2.62, HBA 5, HBD 0, PSA 74.76, QED 0.65
Compound (SMILES): COc1ccc(C(=O)CSc2nnnn2Cc2ccccc2)cc1
InChIKey: XZRFUCUFCTYHHL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.41, ALogP 2.71, HBA 7, HBD 0, PSA 69.9, QED 0.49
Compound (SMILES): CCOc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1cccc(OC)c1
InChIKey: JBNCBYMKWYSPET-SCORJZKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 544.61, ALogP 3.17, HBA 10, HBD 1, PSA 139.94, QED 0.37
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1nn(-c2ccccc2F)nc1CO
InChIKey: IVIJYSOZMNSTOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.46, ALogP 3.46, HBA 5, HBD 2, PSA 80.04, QED 0.48
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: RNGACCYWBMEWOJ-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 421.89, ALogP 4, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): COc1ccc(C2N=C(S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1
InChIKey: GSFXSFLLWNKGBG-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 416.45, ALogP 3.44, HBA 6, HBD 3, PSA 70.92, QED 0.53
Compound (SMILES): CC(Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: SHTMSUXQCFNLKV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.63, ALogP 5.18, HBA 8, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: VRUZAGKMLZNXMG-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 11525 nM (pChEMBL 4.940000057220459)
Descriptors: MW 256.69, ALogP 2.78, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCOCC3)c(O)ccc12
InChIKey: VNGKNXZGGMTAFC-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 371.82, ALogP 3.65, HBA 5, HBD 1, PSA 62.91, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: QLAXAMLCUOJCLU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.36, ALogP 2.67, HBA 6, HBD 1, PSA 101.37, QED 0.74
Compound (SMILES): CCCc1[nH]nc2c1C(=O)C(C(=O)OC)C(C)(C)C2
InChIKey: RAPNLQUSFGDJTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.32, ALogP 1.92, HBA 4, HBD 1, PSA 72.05, QED 0.67
Compound (SMILES): CN1CCN(NC(=O)c2cc(-c3ccc(Br)s3)nc3ccccc23)CC1
InChIKey: BFFWUVUPLLRZQV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.36, ALogP 3.62, HBA 5, HBD 1, PSA 48.47, QED 0.69
Compound (SMILES): Cc1cc(Nc2ncc(Cl)cc2Cl)[nH]n1
InChIKey: REQVOWJLAZWGNX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.1, ALogP 3.16, HBA 3, HBD 2, PSA 53.6, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)cc1OC
InChIKey: AAXMQQXWRPGRCS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.9, ALogP 4.82, HBA 7, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): O=S(=O)(NCc1ccco1)c1cccc2cccnc12
InChIKey: TVLIRVZFDURESE-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 288.33, ALogP 2.31, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)no1
InChIKey: RHSTVDNUSKPVDU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.91, ALogP 2.37, HBA 10, HBD 1, PSA 124.91, QED 0.35
Compound (SMILES): CCc1ccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: YHFJHKZCHIZNKI-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 308.34, ALogP 2.42, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1ccc(CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YQXCEIWBUQMPMX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 277.31, ALogP 2.54, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)c1nnc([C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)o1
InChIKey: PXQOMVGALQFKJN-KYJUHHDHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 772.98, ALogP 7.55, HBA 11, HBD 3, PSA 183.45, QED 0.13
Compound (SMILES): c1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2
InChIKey: RRLUKZIJKWOVBH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.36, ALogP 2.94, HBA 6, HBD 1, PSA 56.27, QED 0.81
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCN(C)C)cc1
InChIKey: WMGVVAMKOCDUQY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.57, ALogP 3.35, HBA 7, HBD 2, PSA 112.17, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1
InChIKey: RZJZSTQDUGDXEZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.37, ALogP 1.78, HBA 4, HBD 3, PSA 96.53, QED 0.72
Compound (SMILES): O=C(NC(=S)NC(CO)Cc1ccccc1)c1ccc(F)cc1
InChIKey: DAAJCNQYAGUEBJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.4, ALogP 2.03, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): CC(Sc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: KWECMGJXAYDUTD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.5, ALogP 5.72, HBA 4, HBD 1, PSA 50.68, QED 0.31
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: KKOUQURCPPYAKT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.37, ALogP 3.6, HBA 6, HBD 1, PSA 98.02, QED 0.65
Compound (SMILES): OCCn1c(CSc2nc3ccccc3n2CCO)nc2ccccc21
InChIKey: VUSSUXBAUAPBEB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.46, ALogP 2.66, HBA 7, HBD 2, PSA 76.1, QED 0.49
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: CMMTVCQQRPJHJD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 288.32, ALogP 2.38, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCc3ccc(OCC)c(OCC)c3)ccc21
InChIKey: NAUXWPYQGLAKOP-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 492.55, ALogP 2.48, HBA 9, HBD 1, PSA 126.07, QED 0.38
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCC(C)CC2)cc1Br
InChIKey: DRVKWVQJYCVDAI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.3, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIKey: UCEKSAZMVPLVKD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.5, ALogP 3.67, HBA 6, HBD 2, PSA 110.53, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(C3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)CC2)c1
InChIKey: ARKHFMQWNSLVGD-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 413.91, ALogP 3.11, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1C
InChIKey: HJFUDHZGWUYEQA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4510 nM (pChEMBL 5.3460001945495605)
Descriptors: MW 428.55, ALogP 2.99, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): CCn1c(=O)cc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21
InChIKey: RGBMOUNWOJOHPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.44, ALogP 1.98, HBA 6, HBD 0, PSA 84.99, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: VHZGDRIEDRSTHP-HMAPJEAMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 485.45, ALogP 3.47, HBA 7, HBD 1, PSA 135.92, QED 0.18
Compound (SMILES): CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)C1
InChIKey: MNWJZOZMMDIQRO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.88, ALogP 2.63, HBA 8, HBD 2, PSA 106.26, QED 0.72
Compound (SMILES): Cc1cccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)c1
InChIKey: HGBSVBWNNQQKHI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.53, ALogP 3.64, HBA 7, HBD 1, PSA 85.32, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1cnc2cc(C)c(C)cc21
InChIKey: LSNVXZMZSSMVNR-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 337.38, ALogP 3.08, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): Cl.O.O=c1c2ccccc2nc2n1CC/C2=C/N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VAZCMQCDQRBKEW-NDXGFPCWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.44, ALogP 3.98, HBA 5, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): CCc1cccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)no3)c2C)c1
InChIKey: KAWLQQYQACVYPF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.39, ALogP 3.58, HBA 8, HBD 0, PSA 88.09, QED 0.54
Compound (SMILES): CNc1nc(NCc2ccccc2)c2ccccc2n1.Cl
InChIKey: NPXRSTWBGPOXKP-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 264.33, ALogP 3.28, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): Sc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1
InChIKey: YFZPGFZWMANZAE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 307.38, ALogP 4.03, HBA 5, HBD 1, PSA 43.85, QED 0.58
Compound (SMILES): C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1
InChIKey: RLOYZRXJORMUGM-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 313.43, ALogP 4.18, HBA 5, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O
InChIKey: AXIBWLCQMPQDMG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.32, ALogP 2.58, HBA 4, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1ccc(Br)o1)C[S+]([O-])C2
InChIKey: XEGYXMYYRHTJGZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.27, ALogP 3.01, HBA 5, HBD 1, PSA 83.12, QED 0.8
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C)c1ccccc1
InChIKey: ZSAHHSWTCGDXCC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.48, ALogP 5.46, HBA 6, HBD 0, PSA 74.97, QED 0.28
Compound (SMILES): COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccccc42)N2CCC[C@@H]32)sc(C)c1C
InChIKey: LZUHYDOVCBGFSW-CABYKGFESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.53, ALogP 2.58, HBA 7, HBD 1, PSA 96.02, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2
InChIKey: KGNFUQPAMPXCDD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.41, ALogP 3.55, HBA 3, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C1=NC(=O)CN1C(SCc1ccccc1)=N2
InChIKey: CXMQRPUIYHYRAR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 367.43, ALogP 3.23, HBA 6, HBD 0, PSA 63.49, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCc1ccc(F)cc1
InChIKey: VPDCVGSETYLZIM-BJMVGYQFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.32, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): Cc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4nccnc4c3)C2)cc1
InChIKey: GPGRNNYIUQIZIM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.45, ALogP 3.05, HBA 5, HBD 0, PSA 75.52, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(C(=O)c1ccc3c(c1)OCO3)cn2Cc1cccc(F)c1
InChIKey: ASOCOXKYAHFXPK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.42, ALogP 4.46, HBA 5, HBD 0, PSA 57.53, QED 0.46
Compound (SMILES): Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2cccs2)c1
InChIKey: YUIGKMMJXLAFOB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.62, ALogP 2.88, HBA 8, HBD 3, PSA 140.64, QED 0.44
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(c2ccccc2)CC1
InChIKey: BADMJDYAMSFCLQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.57, ALogP 2.42, HBA 5, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: IBOPOIGIVNCLQY-MDZDMXLPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.41, ALogP 3.15, HBA 4, HBD 3, PSA 83.37, QED 0.57
Compound (SMILES): CCc1cccc(C)c1NC(=O)Cn1nc(C)c2nn(-c3ccc(Cl)cc3)c(C)c2c1=O
InChIKey: BDWDTZZCEMWNPS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.94, ALogP 4.36, HBA 6, HBD 1, PSA 81.81, QED 0.49
Compound (SMILES): COc1ccc(NC(=S)N2CCCC2)cc1
InChIKey: NMZWVFMGMBYLFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.34, ALogP 2.49, HBA 2, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): O=C(/C=C(\c1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1
InChIKey: YXIJMZYSBKFBRG-CXUHLZMHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.2, ALogP 4.36, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): Cc1nn(CCC(=O)NNC(S)=NCC(C)C)c(C)c1Br
InChIKey: DVBFNSLWOZCCMU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.32, ALogP 2.22, HBA 4, HBD 3, PSA 71.31, QED 0.32
Compound (SMILES): COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PTRQSLKDEWAXJO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.9, ALogP 4.8, HBA 5, HBD 0, PSA 64.43, QED 0.52
Compound (SMILES): Cc1ccccc1N=C(S)NCc1ccc(F)cc1
InChIKey: SGDOSGDHCMHEBG-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 274.36, ALogP 3.84, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3C)c2C)cc1
InChIKey: IJXBDGQYLPDGHC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.48, ALogP 3.64, HBA 6, HBD 1, PSA 86.11, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)C(NC(=O)Cc2cccs2)c2ccc(OC)cc2)cc1
InChIKey: GBHJFOBQBDRBGL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.5, ALogP 3.8, HBA 5, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NC3CCCCC3)o2)cc1
InChIKey: NIOVKXQGBXCTJW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.62, ALogP 5.02, HBA 6, HBD 1, PSA 89.27, QED 0.49
Compound (SMILES): Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: FQGUUMSLFAGITH-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 346.37, ALogP 1.7, HBA 7, HBD 2, PSA 135.04, QED 0.7
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1F
InChIKey: LQVVICXWVGCFNC-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 333.32, ALogP 4.28, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(O)c2c1
InChIKey: ZBJWZYUUWDUKMK-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 231.25, ALogP 2.43, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1
InChIKey: NPPGLACOGCEOJW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.46, ALogP 2.81, HBA 7, HBD 2, PSA 98.14, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccccc1C(C)=O.O=C(O)C(=O)O
InChIKey: XACLYWOSESURLI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.33, ALogP 2.61, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1=NN(c2cccc(C)c2)C(=O)CC1
InChIKey: BBNZHXKBNVACLB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 13113 nM (pChEMBL 4.880000114440918)
Descriptors: MW 480.57, ALogP 3.75, HBA 7, HBD 1, PSA 92.7, QED 0.62