lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccco1)c1ccccc1
InChIKey: PZKTUROORYRIQT-GXDHUFHOSA-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 266.3, ALogP 3.06, HBA 3, HBD 1, PSA 66.03, QED 0.68
Compound (SMILES): Cc1nnc(Nc2ccc(S(N)(=O)=O)cc2)c2ccccc12
InChIKey: LMMOWGVGZDURKF-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 314.37, ALogP 2.33, HBA 5, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): CC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIKey: WBIWXOYFBIBKLU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.37, ALogP 1.23, HBA 6, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCOc1ccc(C)cc1
InChIKey: MSJRGVKLZLNBCX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.38, ALogP 2.86, HBA 7, HBD 1, PSA 117, QED 0.4
Compound (SMILES): Nc1[nH]ncc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: SJRSJUWOLAGGDE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.21, ALogP 2.26, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCN3CCOCC3)c2)CC1
InChIKey: PCIXEAQSXJGDAF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.5, ALogP 0.42, HBA 8, HBD 1, PSA 108.26, QED 0.51
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCCO1
InChIKey: ZOASFBHPCHNXHZ-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 281.31, ALogP 2.61, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JSBYYLJTMYFZAA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.36, ALogP 2.28, HBA 4, HBD 1, PSA 75.48, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)CC2(CC(=O)O)CCCC2)n(C)n1
InChIKey: NWZIRIOUSJAIHN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.34, ALogP 2.09, HBA 4, HBD 2, PSA 84.22, QED 0.86
Compound (SMILES): NC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCCC2
InChIKey: VKGPDAGOBWZVQZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.43, ALogP 2.7, HBA 4, HBD 3, PSA 109.49, QED 0.74
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1.[Na+]
InChIKey: OJMNTWPPFNMOCJ-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): CC1=C(C(=O)NCCN2CCOCC2)C2(CCC(C)CC2)OC1=O
InChIKey: MFTHFDKNNLONRG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.43, ALogP 1.26, HBA 5, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=C(CSc1nc2ccccc2nc1N1CCCCC1)Nc1ccc(F)cc1
InChIKey: PGFVVHNJBLJVMX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.49, ALogP 4.49, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C(C)C)sc4n3)cc2)cc1
InChIKey: VXNAVEMSYYADIN-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 478.53, ALogP 3.89, HBA 9, HBD 1, PSA 111.89, QED 0.4
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)c(C)c1
InChIKey: FSGKMSJYQKDZPE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 299.33, ALogP 3.05, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCOc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1
InChIKey: KGNISOMTVWMKQW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.47, ALogP 3.52, HBA 4, HBD 1, PSA 65.36, QED 0.76
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)N(CC)c3ccccc3)c2)c1C
InChIKey: WTOUQYFCDJDHJQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.55, ALogP 6.3, HBA 4, HBD 0, PSA 51.54, QED 0.31
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C
InChIKey: YQJHDUPUMYIHBK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.58, ALogP 4.08, HBA 6, HBD 0, PSA 67.67, QED 0.5
Compound (SMILES): COc1cc(OC)cc(C(=O)NNC(=O)NC2CCCCC2)c1
InChIKey: LNXRJRDODKFXDL-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 321.38, ALogP 1.98, HBA 4, HBD 3, PSA 88.69, QED 0.74
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: UFSUHQBLVIGTPO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.33, ALogP 3.02, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): O=c1c2ccccc2nc2n1CC/C2=C\c1ccccc1[N+](=O)[O-]
InChIKey: PKJVFMTUFPIQPN-ACCUITESSA-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 319.32, ALogP 3.25, HBA 5, HBD 0, PSA 78.03, QED 0.54
Compound (SMILES): CCN1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1
InChIKey: RGMHQYBQSMZQDI-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 306.79, ALogP 2.58, HBA 4, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): N#Cc1cccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)c1
InChIKey: FBMKVAHRGFYTPJ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 356.36, ALogP 0.85, HBA 5, HBD 2, PSA 119.37, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)NC2CCCc3ccccc32)c(OC)c1
InChIKey: DHDMYWRSKMHVRN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 3.9, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccccc3C(=O)O)c3ccccc3C2=O)c1
InChIKey: OJJZKRCYYUNNFG-MOHJPFBDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 11810 nM (pChEMBL 4.927999973297119)
Descriptors: MW 569.6, ALogP 4.83, HBA 7, HBD 3, PSA 142.11, QED 0.2
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NS(=O)(=O)N(C)C)c(S(=O)(=O)c2ccccc2)c1
InChIKey: ZBWBWFYKMWYFSN-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 462.58, ALogP 0.96, HBA 6, HBD 2, PSA 132.96, QED 0.6
Compound (SMILES): CC(=O)c1c(C)nn(C(C)CC(=O)O)c1C
InChIKey: UHEKEXSWYZMSDA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 224.26, ALogP 1.74, HBA 4, HBD 1, PSA 72.19, QED 0.79
Compound (SMILES): CCOC(=O)CSc1cn2c(n1)CCC2
InChIKey: RBOMGFFUDVBESU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.3, ALogP 1.48, HBA 5, HBD 0, PSA 44.12, QED 0.58
Compound (SMILES): CO[C@H]1COC(=O)[C@@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C
InChIKey: SUVFFXSJMDUZDY-MLETYJTISA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.5, ALogP 1.79, HBA 7, HBD 1, PSA 100.16, QED 0.55
Compound (SMILES): Cc1ccc(OCC(=O)NCCN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1
InChIKey: RYAQVLNLOKWRTO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 425.53, ALogP 2.02, HBA 5, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccc(Br)o1
InChIKey: BOLRZMFCMDFVNA-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 375.27, ALogP 3.8, HBA 3, HBD 0, PSA 36.69, QED 0.76
Compound (SMILES): COc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)coc2c1
InChIKey: LUUGPHKNLVJNNQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.29, ALogP 2.6, HBA 5, HBD 0, PSA 76.82, QED 0.68
Compound (SMILES): CC(=O)c1cccc(N(CC(=O)Nc2ccccc2F)S(C)(=O)=O)c1
InChIKey: HMWINWBPRQDQMN-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.4, ALogP 2.43, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): NC(=O)CCN(C1CCCCC1)S(=O)(=O)c1cccc2nsnc12
InChIKey: INANCDGDCMZIOO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.48, ALogP 1.89, HBA 6, HBD 1, PSA 106.25, QED 0.84
Compound (SMILES): CSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1
InChIKey: SLPOBVMPRDDOJA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 305.83, ALogP 3.35, HBA 5, HBD 0, PSA 47.03, QED 0.82
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)cc1
InChIKey: QQHAYKBTHKPKQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.5, ALogP 2.75, HBA 8, HBD 1, PSA 123.86, QED 0.6
Compound (SMILES): CCOc1ccccc1CNCCc1ccc2c(c1)OCO2.Cl
InChIKey: AGUDJNSOBRQFOU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 299.37, ALogP 3.15, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): CCOc1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1
InChIKey: NSEVSWLEUWKERK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.38, ALogP 2.83, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Fc1cccc(C2NC(S)=NC3=C2N2CCC3CC2)c1
InChIKey: VNYIRMCDZIGSSK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.38, ALogP 2.69, HBA 3, HBD 2, PSA 27.63, QED 0.78
Compound (SMILES): O=S(=O)(Oc1ccc(Cl)cc1)c1cccc2cccnc12
InChIKey: WPVTYQWOFPYPSA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.77, ALogP 3.66, HBA 4, HBD 0, PSA 56.26, QED 0.69
Compound (SMILES): COc1cc(C)c(-c2nc(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C)o2)cc1C
InChIKey: VCLCNAHLUSCUFL-OALUTQOASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.53, ALogP 4.06, HBA 6, HBD 0, PSA 60.5, QED 0.64
Compound (SMILES): COc1ccccc1N1CC(C(=O)Nc2cccc(C(=O)O)c2)CC1=O
InChIKey: NTMHMNFVEOVAHM-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 354.36, ALogP 2.38, HBA 4, HBD 2, PSA 95.94, QED 0.86
Compound (SMILES): COc1ccc(CN=C(N)N=C(N)N)cc1Cl.Cl
InChIKey: USNZZEGYZXYCFM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 255.71, ALogP 0.44, HBA 2, HBD 3, PSA 112.01, QED 0.54
Compound (SMILES): O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1cccc(Cl)c1
InChIKey: QCXDGLLNHSMIBP-SFHVURJKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.93, ALogP 3.84, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1
InChIKey: BYBQRMCYKJKDEW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.52, ALogP 4.35, HBA 6, HBD 0, PSA 78.21, QED 0.5
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)NC1CCCCC1
InChIKey: LISZRSZLSLUSQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.54, ALogP 4.55, HBA 5, HBD 2, PSA 79.78, QED 0.35
Compound (SMILES): CC(=O)NCCc1nc2ccccc2n1Cc1cccc(C)c1
InChIKey: BFIKVWXKHOEDHK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.4, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(Oc5ccccc5)cc4)n3n2)cc1
InChIKey: SETZQPQESFWEIX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 506.61, ALogP 4.78, HBA 8, HBD 1, PSA 94.82, QED 0.31
Compound (SMILES): COc1ccc(C(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)cc1
InChIKey: VLTZBEWXHYYNJC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.45, ALogP 5.05, HBA 4, HBD 1, PSA 63.05, QED 0.69
Compound (SMILES): Clc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: UOXAAZGUNGIKIX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 366.6, ALogP 4.13, HBA 5, HBD 0, PSA 61.04, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Oc1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: FUHDJKFDADFEJZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.91, ALogP 5.07, HBA 7, HBD 1, PSA 90.41, QED 0.31
Compound (SMILES): CC(C)CN(C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)C1CCS(=O)(=O)C1
InChIKey: MHTORVLDFGQKOG-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 484.95, ALogP 3.17, HBA 7, HBD 0, PSA 84.64, QED 0.59
Compound (SMILES): C#CCn1c(O)c(N=NC(=O)CNC(=O)c2cccnc2)c2ccccc21
InChIKey: DZOHQCJUAQYDHE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.36, ALogP 2.42, HBA 6, HBD 2, PSA 108.94, QED 0.54
Compound (SMILES): NC(=O)C1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1
InChIKey: RIOFJLPUMJEBPH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.46, ALogP 2.65, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cc1ccc2[nH]c3nc(NN)nnc3c2c1
InChIKey: QNIGVTNBJSLTIS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.23, ALogP 1.1, HBA 5, HBD 3, PSA 92.51, QED 0.42
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCC1
InChIKey: NPEWFRRZZJYFIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.45, ALogP 2.16, HBA 7, HBD 1, PSA 106.15, QED 0.59
Compound (SMILES): CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: RQYNDKRRIBTCPW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.29, ALogP 0.21, HBA 3, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): COC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc(C)c1C
InChIKey: XPAIHVZJXGIPLH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.82, ALogP 4.45, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C(C)C)sc4n3)c2)c1
InChIKey: WGNHVBSBMFQURR-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 478.53, ALogP 3.89, HBA 9, HBD 1, PSA 111.89, QED 0.4
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1cccc(F)c1
InChIKey: FRRBXOVZGJXMNM-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 398.46, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2c(C)cccc2C)cc1
InChIKey: JUYKHSPBHLPQMQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 489.59, ALogP 1.92, HBA 6, HBD 2, PSA 114.04, QED 0.53
Compound (SMILES): CS(=O)(=O)c1nncn1-c1ccccc1
InChIKey: CXEIPEUGEOAESW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.26, ALogP 0.67, HBA 5, HBD 0, PSA 64.85, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(CBr)NC(=O)NC1C
InChIKey: XSNBUBULHHFXMW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 277.12, ALogP 0.9, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)O)c2)cc1
InChIKey: ITRVSHJNWDCFIU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.35, ALogP 2.5, HBA 4, HBD 2, PSA 92.7, QED 0.88
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIKey: HUMBSSCEXOCQES-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 434.85, ALogP 5.16, HBA 4, HBD 1, PSA 58.12, QED 0.62
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(Br)n1
InChIKey: BJQJBARQZMTQSA-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 305.18, ALogP 2.82, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): OCCNc1nc2ccccc2nc1NCCO
InChIKey: DKMXDUJMIFEWAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 248.29, ALogP 0.44, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): CC(NCc1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1
InChIKey: JJJSFNAYCUSJCN-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 295.39, ALogP 2.73, HBA 4, HBD 1, PSA 38.96, QED 0.8
Compound (SMILES): COc1ccc2nc(Nc3nc(-c4cc5ccccc5oc4=O)cs3)sc2c1
InChIKey: RXPVCTSZKJIGNR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.48, ALogP 5.28, HBA 8, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C
InChIKey: LWHZXHXWPGGLJN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.5, ALogP 4.56, HBA 6, HBD 1, PSA 47.04, QED 0.81
Compound (SMILES): Cc1cccc(-c2nc3c(c(SCC(=O)N(C)C)n2)CCCC3)c1
InChIKey: JMSHOFZOBPTHKG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.48, ALogP 3.51, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): CN(C)CCCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccccc1
InChIKey: KUGBMOYLIHPSFR-XDOYNYLZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.94, ALogP 5.05, HBA 4, HBD 0, PSA 20.53, QED 0.59
Compound (SMILES): N#C/C(=C\c1ccc[nH]1)Sc1nc2ccccc2s1
InChIKey: JWLXWCKZQPZSPM-DHZHZOJOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.38, ALogP 4.28, HBA 4, HBD 1, PSA 52.47, QED 0.58
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1-c1cccnc1
InChIKey: XIFZNEUFBOBFKV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.39, ALogP 2.31, HBA 9, HBD 1, PSA 125.07, QED 0.37
Compound (SMILES): COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21
InChIKey: HXLJNAMOSGLKND-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.45, ALogP 2.07, HBA 8, HBD 1, PSA 123.47, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)CN2CCc3ccccc3C2)c(OC)c1
InChIKey: AIDQJTGMUOXNPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.4, ALogP 2.7, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CC(C)c1c(O)nc(SCCN(C)C)nc1O.Cl
InChIKey: IISDWFRICWLWJB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.36, ALogP 1.66, HBA 6, HBD 2, PSA 69.48, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccccc2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: XLXFOGKNKCMKAA-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 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): O=C(NCCc1cccs1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: OUDGGWMJBIVVQR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.65, ALogP 5.81, HBA 6, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)s1
InChIKey: PPAQLZBZMZEEPM-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.48, ALogP 2.42, HBA 6, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): C=CCC(NCc1ccccc1)c1ccco1
InChIKey: WXPYPAIHLJNYIN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.31, ALogP 3.69, HBA 2, HBD 1, PSA 25.17, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)NCC(C)NC(=O)c2cccc(C)c2)c1
InChIKey: DSESQRLFJSIIDV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.4, ALogP 2.85, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)ccc1O
InChIKey: SGOAHANFJXQBPY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.37, ALogP 1.25, HBA 6, HBD 2, PSA 90.31, QED 0.81
Compound (SMILES): COc1cccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12
InChIKey: LFFPRLZXHLNLCQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.56, ALogP 2.96, HBA 7, HBD 0, PSA 79.81, QED 0.52
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cccc3cccnc23)o1
InChIKey: XOMVWKLYTOPTJY-MDZDMXLPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.31, ALogP 3.79, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): COc1ccc(C2(N3CCN(c4cc(C)ccc4C)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: VVKMEBJGLCSQOT-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.54, ALogP 4.41, HBA 5, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): COCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: WSYIWCPDLPNYOU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.48, ALogP -0.41, HBA 7, HBD 1, PSA 114.48, QED 0.56
Compound (SMILES): CCOc1ncccc1C(=O)OCc1ccc(C(=O)OC)cc1
InChIKey: PCTVRHUKEDNDHW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 2.62, HBA 6, HBD 0, PSA 74.72, QED 0.76
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccnc1)N(C(=O)Cc1cccs1)c1ccccc1
InChIKey: ASXLGFHXTXKNCW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.55, ALogP 3.76, HBA 5, HBD 1, PSA 71.53, QED 0.58