lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2[nH]c3nc4ccccc4c-3nc2c1
InChIKey: SDNBEVPGQRBNEI-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 382.42, ALogP 4.15, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCCC(C)C2)cc1
InChIKey: VSYURXSJRDURHD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.56, ALogP 4.33, HBA 7, HBD 0, PSA 77.96, QED 0.55
Compound (SMILES): SC1=NC[C@H](Cc2cccc3ccccc23)N1CC1CCCCC1
InChIKey: LWDQYUXLCIKSPU-IBGZPJMESA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.52, ALogP 4.93, HBA 2, HBD 1, PSA 15.6, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIKey: JVRLOAWUVZYRQX-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 311.37, ALogP 3.55, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Cc1ccc(CCNS(=O)(=O)c2c[nH]cn2)cc1
InChIKey: NJNLTNYGPCSPIB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.34, ALogP 1.24, HBA 3, HBD 2, PSA 74.85, QED 0.85
Compound (SMILES): O=c1c2cc3c(nc2ncn1Cc1ccc(Cl)cc1)CCCC3
InChIKey: CDHQIVWRVJRALQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.8, ALogP 3.37, HBA 4, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)OC)o2)cc1
InChIKey: KAAOWIFVRHVQDC-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 357.41, ALogP 1.76, HBA 8, HBD 1, PSA 111.39, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(O)c1
InChIKey: OTYPEMONAVXHNH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.8, ALogP 3.09, HBA 4, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CCn1cc(CNc2nc3nonc3nc2N2CCCCC2)cn1
InChIKey: YMTLDOMGNUTGMC-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 328.38, ALogP 1.83, HBA 9, HBD 1, PSA 97.79, QED 0.76
Compound (SMILES): CC(C)CC(C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O
InChIKey: SKUGQBPCAVDONN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.43, ALogP 3.11, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIKey: NGSNGVONPVHSOJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.39, ALogP 3.19, HBA 7, HBD 1, PSA 116.36, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc(Br)o1
InChIKey: VQBHUVKMXXSCFA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.2, ALogP 3.89, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccc(Cl)cc1
InChIKey: OILDIXGBXCGKKD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.94, ALogP 2.74, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccc(Br)o2)c(C)c1
InChIKey: MYEMVWRBKQUZLO-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 358.21, ALogP 2.78, HBA 4, HBD 1, PSA 76.38, QED 0.92
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: QILBNORAAWCURQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 301.37, ALogP 3.42, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Nc1nc(C(=O)N2CCOCC2)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DBCFFYPSQVSGNR-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 371.81, ALogP 0.22, HBA 8, HBD 1, PSA 120.41, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCC(C(N)=O)CC3)c(C)o2)cc1OC
InChIKey: NLUHJUSZCANCPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.53, ALogP 2.62, HBA 7, HBD 1, PSA 107.89, QED 0.68
Compound (SMILES): c1ccc(-c2csc(-c3nc4ccccc4[nH]3)n2)cc1
InChIKey: FTSQBBKLRKHKJE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.35, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(N=Nc2ccc(O)cc2)cc1
InChIKey: DXKBMLFQENYTOP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.28, ALogP 3.77, HBA 4, HBD 2, PSA 74.05, QED 0.82
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccccc5)CC4)ccc3n2)CC1
InChIKey: UNNVTXBVIMHXGU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.68, ALogP 4.2, HBA 5, HBD 1, PSA 37.88, QED 0.57
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIKey: IPTBPWZERUNFKH-BJMVGYQFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.43, ALogP 4.98, HBA 5, HBD 1, PSA 85.13, QED 0.39
Compound (SMILES): COc1ccc(OCCC(=O)N2CCCCC2)cc1
InChIKey: BACHNLAXHZDYAP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.34, ALogP 2.48, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccs1
InChIKey: KTXBCLQBGBIRKR-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 495.55, ALogP 5.42, HBA 5, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): COc1cc(-c2noc(CCCC(=O)NCc3ccco3)n2)cc(OC)c1OC
InChIKey: APPYSOQEHIXVQY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.42, ALogP 2.99, HBA 8, HBD 1, PSA 108.85, QED 0.55
Compound (SMILES): CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: ZNPUJTXPEZRZAK-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 353.37, ALogP 2.5, HBA 4, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)c1
InChIKey: AFRCJVBAOHALOA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.55, ALogP 4.37, HBA 7, HBD 1, PSA 76.58, QED 0.55
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1.[Na+]
InChIKey: OJMNTWPPFNMOCJ-CFOLLTDRSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: PGTXTGJILOGGJS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.33, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCCCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC
InChIKey: GUUNEUKXRAWSTD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.84, ALogP 3.11, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): COC(=O)c1cc(NC(=O)c2c(Cl)nc3sccn23)cc(C(=O)OC)c1
InChIKey: QPPLBNJWSLEFGA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.81, ALogP 2.87, HBA 8, HBD 1, PSA 99, QED 0.68
Compound (SMILES): Brc1cc(Br)c2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1
InChIKey: NRIHKGYGPOOPDH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3069 nM (pChEMBL 5.510000228881836)
Descriptors: MW 448.16, ALogP 5.26, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): O=C(c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1)N1CCOCC1
InChIKey: POVYPHQUDWTJHN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.27, ALogP 3.03, HBA 4, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(NCCc2ccccc2)c2ccccc21
InChIKey: PSRQMFQDOIUUGR-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 323.35, ALogP 3.1, HBA 5, HBD 1, PSA 77.17, QED 0.58
Compound (SMILES): O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1Cc1ccc(F)cc1
InChIKey: CRYXAAVTCSNUTR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.35, ALogP 2.24, HBA 6, HBD 2, PSA 85.35, QED 0.74
Compound (SMILES): CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(C)on1
InChIKey: KAKHRPRYQPCJPM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.44, ALogP 4.13, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): Oc1ccc(CN2CCN(Cc3ccccc3)CC2)c2cccnc12
InChIKey: KVSFNSYWZHJDIE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.44, ALogP 3.26, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)N1CCN(C2CCC(c3ccccc3)CC2)CC1
InChIKey: KXTLAHFXAAZTLM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.48, ALogP 4.31, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N
InChIKey: WVDFZVBVGUQFSK-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 449.6, ALogP 2.76, HBA 7, HBD 3, PSA 131.41, QED 0.57
Compound (SMILES): Cc1cccc(C)c1N=C(S)N(Cc1cccs1)C1CCCC1
InChIKey: WNZYJCMEYBOCKG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.55, ALogP 5.73, HBA 2, HBD 1, PSA 15.6, QED 0.43
Compound (SMILES): CC(Sc1cnc2ccccc2n1)C(=O)O
InChIKey: BXEUQCFQLZLPFJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.28, ALogP 2.2, HBA 4, HBD 1, PSA 63.08, QED 0.82
Compound (SMILES): CCOCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(OCC)ccc21
InChIKey: YIVLGQKVCQFWGG-FCQUAONHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.51, ALogP 3.65, HBA 7, HBD 0, PSA 71.28, QED 0.54
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCCCC4C)c3c2c1
InChIKey: LECOLVQKJHGWSS-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.42, ALogP 3.15, HBA 5, HBD 1, PSA 77.13, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(C(=O)CC#N)C1
InChIKey: JAZKIHRZCJYSKE-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 252.31, ALogP 2.12, HBA 4, HBD 0, PSA 70.4, QED 0.75
Compound (SMILES): C=CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2
InChIKey: CBAFGDYYFZOQOS-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 409.24, ALogP 2.88, HBA 5, HBD 1, PSA 77.1, QED 0.61
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1cccc([N+](=O)[O-])c1
InChIKey: BBBCYIDMOGOWDI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.95, ALogP 3.2, HBA 6, HBD 1, PSA 109.62, QED 0.32
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1O
InChIKey: AZMJWHRHHGQWFA-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 476.51, ALogP 4.08, HBA 8, HBD 3, PSA 126.57, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1
InChIKey: VWHBBYLHMDDKQP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.51, ALogP 2.68, HBA 8, HBD 1, PSA 114.1, QED 0.48
Compound (SMILES): CCCOc1ccc(C)cc1CN(CCCl)CCCl.Cl
InChIKey: URWBQDUSSVLNJN-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 304.26, ALogP 4.06, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2)ccc1O
InChIKey: XOCHAOUYLQXXBR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.41, ALogP 4.56, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(NCc1cccnc1)C(Cl)(Cl)Cl
InChIKey: OWXCZTVZJXKGDK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.7, ALogP 2.71, HBA 8, HBD 2, PSA 124.21, QED 0.27
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1
InChIKey: INXGLCMELOFKEC-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 467.5, ALogP 2.7, HBA 7, HBD 1, PSA 121.02, QED 0.53
Compound (SMILES): CC1(C)Cc2c(sc3nc(-c4cccs4)n(N)c(=O)c23)CO1
InChIKey: VJKSSQPNFAJWFE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.44, ALogP 2.75, HBA 7, HBD 1, PSA 70.14, QED 0.7
Compound (SMILES): C=CCc1cccc(OC)c1OCCOCCn1ccnc1.O=C(O)C(=O)O
InChIKey: USUAYCVIVFZQJW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.37, ALogP 2.72, HBA 5, HBD 0, PSA 45.51, QED 0.5
Compound (SMILES): Cc1cccc(N(C)C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c1
InChIKey: KIWBBRREYMWZRM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 471.58, ALogP 2.95, HBA 5, HBD 0, PSA 87.23, QED 0.67
Compound (SMILES): C=CCn1c(O)c(N=NC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: RQXAYIIYTQCLPL-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 349.35, ALogP 4.19, HBA 6, HBD 1, PSA 85.41, QED 0.57
Compound (SMILES): Oc1ccccc1C(c1cc2c(cc1O)OCO2)N1CCOCC1
InChIKey: ZTWUKTVOOCFFCZ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 329.35, ALogP 2.25, HBA 6, HBD 2, PSA 71.39, QED 0.9
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccnc3)nc1-2
InChIKey: DPGWWTYNLVEBML-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.38, ALogP 3.37, HBA 5, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: HILJTGRCKYTZKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.46, ALogP 4.69, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C(C)C)c1C#N
InChIKey: HNJMGXUKXWYMAT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.43, ALogP 3.15, HBA 4, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): COc1cc(NC(S)=NNC(=O)C(C)(C)O)cc(OC)c1
InChIKey: ZEPGEOYSIKNZTF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.38, ALogP 1.2, HBA 5, HBD 4, PSA 92.18, QED 0.28
Compound (SMILES): Clc1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: GFJNNGKTSOPVAY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.69, ALogP 3.15, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NCCOc2cccnc2)c1OC
InChIKey: CFCJAHOIBHAOKV-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 428.49, ALogP 0.98, HBA 7, HBD 2, PSA 102.02, QED 0.54
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C2CCCCC2)CC1
InChIKey: SUVZUHPJRQRVNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.47, ALogP 1.67, HBA 4, HBD 1, PSA 69.3, QED 0.92
Compound (SMILES): Cc1cccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c1
InChIKey: TXBSZFRAJWPCKW-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 395.53, ALogP 4.5, HBA 6, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cnn3cccnc23)CC1
InChIKey: WTPUHJGRHJWNSZ-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. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.38, ALogP 1.7, HBA 6, HBD 0, PSA 62.97, QED 0.73
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCCN(C(=O)Nc2ccccc2)C1
InChIKey: BEZKFYNEXSJKSB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.41, ALogP 3.39, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: XANAAWISPCISEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.82, ALogP 3.27, HBA 5, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nnc(-c3ccco3)s2)c1
InChIKey: HDSZBGAZHXJUBB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.35, ALogP 3.12, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
InChIKey: GXGXAZXNOLGFMD-PKNBQFBNSA-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 416.5, ALogP 2.25, HBA 5, HBD 0, PSA 76.15, QED 0.68
Compound (SMILES): CCCCCCCCCC(=O)Nc1cccnc1
InChIKey: SIZKGKMMFUCWRA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.37, ALogP 4.16, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): COc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1
InChIKey: HODCFGMPNXBCQP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.3, ALogP 5.35, HBA 4, HBD 2, PSA 50.72, QED 0.51
Compound (SMILES): O=C(O)CN1C(=O)CC(Cc2ccc(Cl)cc2)C1=O
InChIKey: FTZXNONUXWZFTE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.69, ALogP 1.34, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): COc1ccc(NC(=N)SCc2ccccn2)cc1.Cl
InChIKey: UVLRKVNKPQGXDQ-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 273.36, ALogP 3.37, HBA 4, HBD 2, PSA 58, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)CN2C(=O)CC(C)Sc3ccccc32)cc1
InChIKey: ROFGOUODLQNVGW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.47, ALogP 3.94, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): N#Cc1c(NCCN)nc(-c2ccccc2)c2c1CCCC2
InChIKey: OVJYZJYKOQNSSJ-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 292.39, ALogP 2.87, HBA 4, HBD 2, PSA 74.73, QED 0.91
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)NCc2cccs2)c2ccccc2n1
InChIKey: UDIQFQCNROJRLF-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 389.48, ALogP 4.98, HBA 5, HBD 2, PSA 63.25, QED 0.49
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C(C)c3ccccc3)c2)c1
InChIKey: NSZNMFRBXOKLGO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.4, ALogP 3.57, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-]
InChIKey: OGKHAUXGSODLLI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.3, ALogP 2.93, HBA 5, HBD 1, PSA 90.7, QED 0.69
Compound (SMILES): Nc1ncc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cn1
InChIKey: GIUZLOGNYMPGSY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.39, ALogP 0.57, HBA 6, HBD 1, PSA 92.42, QED 0.89
Compound (SMILES): Cc1ccccc1Nc1nc(N)c(C(=O)c2ccccc2Cl)s1
InChIKey: RXEKWXJWMJIUKU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.84, ALogP 4.66, HBA 5, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): Cc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1
InChIKey: RMKFORZNKDJJAG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.58, ALogP 3.95, HBA 6, HBD 1, PSA 81.81, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1ccco1
InChIKey: ZORKFNLLYZMMEE-GQCTYLIASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.15, ALogP 3.92, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: RTZVGMSOMHBNHF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.43, ALogP 1.67, HBA 5, HBD 0, PSA 100.83, QED 0.57
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: VEZIIIVWRSRMBR-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.36, ALogP 3.29, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(Br)cc3)c2c1C
InChIKey: XVONCLBBPYXJHJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.42, ALogP 6.47, HBA 5, HBD 1, PSA 54.88, QED 0.35