lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: WGPNWNIEJMCXNV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.32, ALogP 4.9, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CC(=O)c1ccc(N2Cc3ccccc3C2)cc1
InChIKey: UODBUAYIIUXCEO-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 237.3, ALogP 3.41, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)C1
InChIKey: XXDZHFRCIYVNSW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.5, ALogP 2.8, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIKey: OXHDGQFMAJFGBV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.82, ALogP 2.52, HBA 6, HBD 0, PSA 64.85, QED 0.81
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1Cl
InChIKey: HYHJSCQFKPYRIH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 500.47, ALogP 5.5, HBA 4, HBD 3, PSA 87.3, QED 0.47
Compound (SMILES): Sc1nnc(COc2ccccc2)n1C1CCCCC1
InChIKey: TUFSOGPLRUAVHM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.4, ALogP 3.65, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): O=c1[nH]cc(N2CCCCCC2)c(=O)[nH]1
InChIKey: KBUGXIPKIIYJRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 4016 nM (pChEMBL 5.400000095367432)
Descriptors: MW 209.25, ALogP 0.44, HBA 3, HBD 2, PSA 68.96, QED 0.7
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1
InChIKey: YDSLWZZWJVVYJF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.61, ALogP 2.48, HBA 5, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnc3sc(CCc4ccccc4)nn23)cc1
InChIKey: WCBQIFIMSZEPCD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.42, ALogP 3.95, HBA 5, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)nc2s1
InChIKey: RNUPAOQUHZGTLB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.87, ALogP 2.48, HBA 7, HBD 1, PSA 93.43, QED 0.75
Compound (SMILES): COC(=O)CNc1c(-c2ccccc2)nc2ccc(Br)cn12
InChIKey: VLRPQFKKAAHIGA-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 360.21, ALogP 3.35, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): CCCn1c(S)nnc1Cc1ccccc1
InChIKey: CNJOWVZJYWWTND-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 233.34, ALogP 2.57, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccccc2)c2oc3ccccc3c2n1
InChIKey: HYRMHNXXZWEQDP-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.42, ALogP 4.42, HBA 5, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCc2ccccc21
InChIKey: PXIIQBPQQSIOHT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.45, ALogP 5.49, HBA 2, HBD 0, PSA 33.2, QED 0.47
Compound (SMILES): O=C(C1CCCO1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: LHVYMXGBVNXXCN-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 382.47, ALogP 0.7, HBA 7, HBD 0, PSA 92.7, QED 0.78
Compound (SMILES): CC1(C(=O)Nc2nccs2)Cc2ccccc2C(=O)O1
InChIKey: RHBJOYYTWBDWLX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 2.25, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1n[nH]c(Cc2ccccc2)n1
InChIKey: ZXYJBKOCIMSSPX-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 308.34, ALogP 1.85, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COC(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2
InChIKey: BQKNJQFCUMBCLJ-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 334.4, ALogP 3.33, HBA 5, HBD 2, PSA 80.57, QED 0.9
Compound (SMILES): CCOc1ccc(CCNc2nc3ccccc3n3c(C)nnc23)cc1OCC
InChIKey: IXJMQUGUYPKWEO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 391.48, ALogP 4.04, HBA 7, HBD 1, PSA 73.57, QED 0.49
Compound (SMILES): CC(C)(C)SCCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: CPQSIBCYTIFQNM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.48, ALogP 3.65, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1NCCCc2nc(Oc3ccccc3)sc21
InChIKey: SWHLSNROQDBUCU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.32, ALogP 2.61, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc2nc3n(c(=O)c12)CCCCC3
InChIKey: CBFVKKYBQHBJCR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 353.45, ALogP 3.75, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1Cl
InChIKey: SDIDKIVXKCMKPK-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 487.9, ALogP 5.99, HBA 6, HBD 1, PSA 98.75, QED 0.31
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: BCPIDEZOFPWDIR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 557.74, ALogP 5.95, HBA 6, HBD 0, PSA 70.91, QED 0.4
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: PJVRWIMDRUXMEU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.9, ALogP 2.45, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCC3CCN(C4CCCC4)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIKey: MEEIABGKRQRIOA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 549.76, ALogP 5.6, HBA 6, HBD 1, PSA 79.7, QED 0.51
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)s1
InChIKey: SYSMVOANBVDZNG-LFYBBSHMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.6, ALogP 3.57, HBA 7, HBD 3, PSA 113.08, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O
InChIKey: RXXBTALHSACIEO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.55, ALogP 1.64, HBA 9, HBD 0, PSA 85.37, QED 0.4
Compound (SMILES): CCCCSc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1
InChIKey: UHLHEXXZSRBRRS-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 334.83, ALogP 4.07, HBA 6, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): O=C(CCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1)Nc1cccc2ccccc12
InChIKey: DSPFSXGNWQIDHU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 453.49, ALogP 5.52, HBA 5, HBD 1, PSA 81.7, QED 0.28
Compound (SMILES): COc1cccc(N2C(=O)C(Cl)=C(N3CCN(CCOCCO)CC3)C2=O)c1
InChIKey: JXZWAURCOUUCPP-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.87, ALogP 0.65, HBA 7, HBD 1, PSA 82.55, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)CSc1nc2ccccc2o1
InChIKey: FBAFBGIMFKZAFI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 249.34, ALogP 3.54, HBA 4, HBD 0, PSA 43.1, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2cnccn2)c(OC(F)F)c1
InChIKey: MPLSFHQEHIKPCG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.25, ALogP 2.64, HBA 4, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): OC1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIKey: XHZHLECUMQFCMX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.45, ALogP 4.16, HBA 5, HBD 1, PSA 53.66, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC
InChIKey: OHUDAHFXGSOARR-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 307.34, ALogP 0.55, HBA 7, HBD 2, PSA 90.3, QED 0.8
Compound (SMILES): COc1cccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: QIDKEOUPLOOIRV-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 485.58, ALogP 4.42, HBA 7, HBD 1, PSA 71.08, QED 0.42
Compound (SMILES): C/C(=N/Nc1ccc2ccccc2n1)c1ccccc1O
InChIKey: IZHPDVLGPQNUBP-UNOMPAQXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(C(F)(F)F)cc3)nc12
InChIKey: PFOHTWCAPYUHGL-UXBLZVDNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.29, ALogP 5.33, HBA 3, HBD 0, PSA 56.03, QED 0.48
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2ccc3c(c2)OCCO3)n1
InChIKey: SLSZBZFKIKJGBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.33, ALogP 1.92, HBA 5, HBD 2, PSA 94.65, QED 0.65
Compound (SMILES): COc1cc(NC(S)=Nc2cccnc2)cc(OC)c1
InChIKey: JSTOLLBVRXQYDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): Cc1nn(C)cc1CNC(=O)c1cnn2c(C(F)F)cc(C3CC3)nc12
InChIKey: RNKOMDFCDSZMCR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.37, ALogP 2.52, HBA 6, HBD 1, PSA 77.11, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(N2CCCC2)cc1
InChIKey: SLHLSAOQHYXDAQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.37, ALogP 3.47, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)Cn2c(SCc3ccc(C)cc3)nc3cccnc32)c(OC)c1
InChIKey: YBYDJHPHXZRAAS-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.55, ALogP 4.69, HBA 7, HBD 1, PSA 78.27, QED 0.39
Compound (SMILES): C=COCCn1c(-c2nonc2N)nc2ccccc21
InChIKey: AXSOQRYUUJNROL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.28, ALogP 1.83, HBA 7, HBD 1, PSA 91.99, QED 0.56
Compound (SMILES): COc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCC3)cc1OC
InChIKey: ZDHQFKQMEKQIED-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 302.33, ALogP 1.43, HBA 4, HBD 0, PSA 72.34, QED 0.64
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JSWZSIJUJWPQSC-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 362.45, ALogP 2.64, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIKey: PSDWKGVLWRDPNI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.31, ALogP 2.92, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1-c1ccccn1
InChIKey: ITAQVAJUFFKJNJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.29, ALogP 3.04, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3n2)cc1
InChIKey: HMOHQKVKFHXEQW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.45, ALogP 5.17, HBA 7, HBD 0, PSA 108.63, QED 0.16
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccccc1
InChIKey: XTQOMADZKGOVMO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.38, ALogP 4.94, HBA 3, HBD 2, PSA 71.34, QED 0.54
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIKey: FAXBMAQCAMCSRL-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 509.58, ALogP 4.59, HBA 8, HBD 1, PSA 82.45, QED 0.21
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CC(=O)OC)OC(=O)N2C1=O
InChIKey: CDYRHQRCKVAACT-MVMANLRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.45, ALogP 1.05, HBA 8, HBD 0, PSA 122.65, QED 0.48
Compound (SMILES): CC(C)CN1CCc2nc(-c3ccccc3)c3c(c2C1)COC(C)C3
InChIKey: FCHRJJMYSAMNDL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.48, ALogP 4.22, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIKey: URTPSVXHRXLVEH-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 259.19, ALogP 1.67, HBA 3, HBD 3, PSA 80.14, QED 0.44
Compound (SMILES): CC1(C)C(=O)OC(c2cc(Br)ccc2O)C(C)(C)C1=O
InChIKey: FALXWBHDCZBZFG-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 341.2, ALogP 3.37, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): N=C(NOC(=O)Cc1ccccc1)c1ccccc1Cl
InChIKey: GWUGZOZPXGRRLD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.73, ALogP 2.96, HBA 3, HBD 2, PSA 62.18, QED 0.52
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCN(C)CC2)c1C
InChIKey: AFPNZEVXFINEEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.54, ALogP 3.94, HBA 6, HBD 1, PSA 61.61, QED 0.69
Compound (SMILES): CN(C)/C=C/C(=O)c1nnn(C2CCCCC2)c1NC1CCCCC1
InChIKey: HRAMTWPDMUYPFA-BUHFOSPRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.49, ALogP 3.79, HBA 6, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCCCN2CCOCC2)cc1
InChIKey: BJVRSSMVVNKXMG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.47, ALogP 1.82, HBA 5, HBD 2, PSA 63.16, QED 0.26
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(Br)cc3)C(=O)N=C2S1
InChIKey: NVCWFUUSHBNFKG-NIIVYLOLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.32, ALogP 4.27, HBA 5, HBD 1, PSA 73.81, QED 0.74
Compound (SMILES): CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: KRJAEYDFBGVIJB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.31, ALogP 3.12, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: JBUYSARPCXKALO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.27, ALogP 3.38, HBA 3, HBD 2, PSA 79.54, QED 0.77
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: WIIWKHYVQNTPMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.37, ALogP 3.91, HBA 6, HBD 1, PSA 86.48, QED 0.59
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1ccccc1O
InChIKey: VJKKOTKDLFOPEZ-ZROIWOOFSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  66240 nM (pChEMBL 4.178999900817871)
Descriptors: MW 372.43, ALogP 2.64, HBA 6, HBD 3, PSA 89.87, QED 0.57
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)COc1ccc(C)cc1
InChIKey: OVXLFPQUWACEAQ-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 328.37, ALogP 2.65, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: QDQCYCXPYAWBHJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.48, ALogP 2.79, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CN(C)CC(C)(C)CNC(=O)C1CCN(Cc2ccccc2O)CC1
InChIKey: LRXLNMZQHZJZBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.5, ALogP 2.31, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): CCN(C(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccc(OC)cc1
InChIKey: ODOOJXJBCWXHIR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.47, ALogP 2.36, HBA 7, HBD 0, PSA 98.82, QED 0.58
Compound (SMILES): CC1CCN(C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)CC1
InChIKey: ZNEWBLNWTSQKQN-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 352.43, ALogP 3.83, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)c1
InChIKey: KWUONWKBBNMQAD-DHQHLYBYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 567.65, ALogP 8.18, HBA 3, HBD 0, PSA 29.54, QED 0.22
Compound (SMILES): Cc1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC(C)C)c1C
InChIKey: JHLXCVOASIHXHH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.52, ALogP 5.81, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccco1
InChIKey: MLMDVKKACBZFJD-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 278.31, ALogP 4.28, HBA 3, HBD 2, PSA 54.27, QED 0.75
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)c(=O)c2cc1OC
InChIKey: RZRWFZBYUUDFIH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.54, ALogP 2.06, HBA 7, HBD 1, PSA 96.87, QED 0.6
Compound (SMILES): O=C(CN1CCC(n2cnc3cc(F)ccc32)CC1)Nc1ccccc1Br
InChIKey: YKIAMGNYJDPUBY-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 431.31, ALogP 4.21, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): Cc1ccc(-c2onc3ccc(C=O)cc23)cc1
InChIKey: AKCMMYWXXNCXES-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 237.26, ALogP 3.62, HBA 3, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): CN1C(=O)CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C1=O
InChIKey: CPCLPXGSRWIPTQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.37, ALogP 1.5, HBA 4, HBD 1, PSA 69.3, QED 0.85
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: BXPBRMJJJFUKLE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.27, ALogP 5.2, HBA 5, HBD 1, PSA 85.13, QED 0.46
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: AUKKYACLJHFZDR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.63, ALogP 3.2, HBA 8, HBD 0, PSA 94.39, QED 0.33
Compound (SMILES): Cc1ccc(C2OCC3(CO)COC(c4ccc(C)cc4)N23)cc1
InChIKey: ZTDOUYKICCDXMV-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 325.41, ALogP 3.09, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): CC(=O)Nc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LMTRLUVBAIFQQK-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 335.34, ALogP 2.35, HBA 5, HBD 2, PSA 118.41, QED 0.64
Compound (SMILES): O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1ccccc1
InChIKey: UJPPQJXFNZBRED-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.37, ALogP 4.1, HBA 4, HBD 1, PSA 64.24, QED 0.55
Compound (SMILES): O=C(NNC(=O)C1C2CCCCC21)c1coc(=O)c(Br)c1
InChIKey: AKDOOCKFYTWJRI-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 355.19, ALogP 1.6, HBA 4, HBD 2, PSA 88.41, QED 0.79
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1
InChIKey: OBOAZRKVCPGFMA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.37, ALogP 2.06, HBA 7, HBD 2, PSA 98.72, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: ZMIULHYUSUITAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.49, ALogP 2.89, HBA 3, HBD 3, PSA 70.23, QED 0.57