lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: VSHHOGVTSBUBEA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.39, ALogP 1.69, HBA 5, HBD 2, PSA 96.97, QED 0.4
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)c(Cl)c1)c1ccco1
InChIKey: XKLGHOWMOUEWHG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.8, ALogP 4.5, HBA 4, HBD 2, PSA 71.34, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c1
InChIKey: HBURTWKZPADQIF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.52, ALogP 3.75, HBA 6, HBD 2, PSA 92.79, QED 0.57
Compound (SMILES): CCc1nc2sc3c(c2c(=O)n1N)CCC3
InChIKey: VGJMYBJYKICXJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.31, ALogP 1.22, HBA 5, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GUPHTHSGBNNSPA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.99, ALogP 4.44, HBA 5, HBD 0, PSA 66.65, QED 0.53
Compound (SMILES): N#CC1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey: MKIQKKDBQFQUCC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.3, ALogP 3.01, HBA 7, HBD 0, PSA 125.67, QED 0.62
Compound (SMILES): Oc1ccc(-c2ccccc2)nn1
InChIKey: IJUIPRDMWWBTTQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 172.19, ALogP 1.85, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CCCCC3)cc12
InChIKey: XYHHLWDUYVJKSX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.46, ALogP 4.46, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIKey: FIAMLCWDGODJRR-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 404.53, ALogP 2.67, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PORJBFVHJANYHC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9850 nM (pChEMBL 5.006999969482422)
Descriptors: MW 336.34, ALogP 1.78, HBA 6, HBD 0, PSA 98.98, QED 0.45
Compound (SMILES): O=C(Cc1cccs1)Nc1nc(-c2ccccc2)cs1
InChIKey: FAPGLCHVGWEYQH-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 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c(C)n1-c1ccccc1
InChIKey: PRJNSIPLRBVJID-RNJGGXIZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.53, ALogP 5.4, HBA 4, HBD 1, PSA 61.45, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccccc2OC)n(-c2ccccc2)n1
InChIKey: DPYRAVRFXZCNIB-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 366.37, ALogP 3.28, HBA 7, HBD 0, PSA 79.65, QED 0.62
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1OC
InChIKey: BJOFZEVMXDLZOG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 397.5, ALogP 4.44, HBA 6, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1cccc(Cl)c1
InChIKey: KBVVCNVATZZJEA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  7830 nM (pChEMBL 5.105999946594238)
Descriptors: MW 430.88, ALogP 3.91, HBA 9, HBD 1, PSA 111.87, QED 0.46
Compound (SMILES): C[C@@]12CC[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2N(CCO)CCO
InChIKey: IEQZBQLFRAVFHT-HPTKSSEUSA-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 377.57, ALogP 2.97, HBA 4, HBD 3, PSA 63.93, QED 0.64
Compound (SMILES): O=C(CSc1[nH]cnc2ncnc1-2)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
InChIKey: LDHUEKPRJPAVQW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.42, ALogP 4.49, HBA 9, HBD 2, PSA 109.34, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIKey: XUUFNGVDMWCRBB-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 473.53, ALogP 2.85, HBA 7, HBD 3, PSA 144.55, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1
InChIKey: KIIXTPQSPKGAJF-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 321.26, ALogP 2.75, HBA 6, HBD 0, PSA 65.72, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(SCCO)nc1SCCO
InChIKey: BBWPNXUCVAHUPG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 276.34, ALogP 1.16, HBA 7, HBD 2, PSA 96.49, QED 0.44
Compound (SMILES): COc1ccc(N/C(C)=C/C(S)=Nc2ccccc2)cc1
InChIKey: ZPEOWFKSPVXLPY-OUKQBFOZSA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 298.41, ALogP 4.67, HBA 3, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1[N+](=O)[O-]
InChIKey: YXNONDAKAOBLOO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.41, ALogP 4.23, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: LOQPIVYZXKKQHO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 327.41, ALogP 1.86, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CCN(CC)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2
InChIKey: OPPRXNURMZWNBU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.49, ALogP 3.99, HBA 5, HBD 1, PSA 56.36, QED 0.72
Compound (SMILES): COc1ccccc1N=C(S)NCC1CCCO1
InChIKey: LVHWRGUQGJLARP-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 266.37, ALogP 2.38, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)cc2)cc1
InChIKey: JWOJQFOKZHKBMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.5, ALogP 3.57, HBA 6, HBD 1, PSA 94.17, QED 0.59
Compound (SMILES): COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(Br)cc3)n2)cc1OC
InChIKey: GRRUCEGDLYOURH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.3, ALogP 2.99, HBA 7, HBD 1, PSA 103.55, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCOC1)C1CCCCC1
InChIKey: VJWRAWAQAKECPJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.37, ALogP 3.09, HBA 4, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): CCn1c(SCC(=O)NC2CCCC2)nnc1-c1c[nH]c2ccccc12
InChIKey: KSKCWALACSUNLF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 369.49, ALogP 3.6, HBA 5, HBD 2, PSA 75.6, QED 0.65
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(-c2cccs2)on1
InChIKey: RDFVKBBDZCEXQZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.31, ALogP 3.36, HBA 5, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): COc1cc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: UIOAZAZVNWMOIH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.81, ALogP 4.96, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)c1
InChIKey: WLZPZWNCGZNYMU-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 473.55, ALogP 4.55, HBA 7, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: QAUBSZJYHZZHRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.89, ALogP 2.84, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)o1
InChIKey: VDEIOWOVGIGEBW-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 414.49, ALogP 3.1, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): Cc1ccc(CN2CCN(Cc3nc(C(C)C)cs3)CC2CCO)cc1
InChIKey: VMABZOBXPWMPLC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.57, ALogP 3.64, HBA 5, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: LMFUITGIIYZKAL-IRLDBZIGSA-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 383.49, ALogP 3.27, HBA 4, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): CC(C)(C)C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1
InChIKey: KROZMULMDKWIFM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.48, ALogP 4.4, HBA 3, HBD 1, PSA 36.85, QED 0.77
Compound (SMILES): CCC(=O)N(CCC(Cc1ccccc1)c1ccco1)Cc1ccco1
InChIKey: OWDIDYHPPQNBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.45, ALogP 5.03, HBA 3, HBD 0, PSA 46.59, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(C(C)C)cc4)N3C2=O)cc1
InChIKey: IMVWMNXLCXHPCX-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 569.69, ALogP 4.86, HBA 7, HBD 2, PSA 112.46, QED 0.38
Compound (SMILES): COc1ccc(C(=O)NC2=NCCS2)cc1
InChIKey: BJVDNQVVZLYCMH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 236.3, ALogP 1.53, HBA 4, HBD 1, PSA 50.69, QED 0.85
Compound (SMILES): Oc1ccc2ccccc2c1N=Nc1ccccc1F
InChIKey: BXEHJGARPVEOGU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.28, ALogP 5.1, HBA 3, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): COc1ccc(Oc2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIKey: RKJYVDIBHNIJKQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.39, ALogP 5.05, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)nc2O)cc1
InChIKey: JQIFTZICKKFGJG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  13503 nM (pChEMBL 4.869999885559082)
Descriptors: MW 438.51, ALogP 3.5, HBA 8, HBD 2, PSA 114.3, QED 0.39
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: CQMVPBRMNWFVTR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.44, ALogP 3.69, HBA 7, HBD 2, PSA 108.2, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1ccc(Br)cn1
InChIKey: YYCYTYFYPONJSL-GQCTYLIASA-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 309.19, ALogP 3.56, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: DCLHRRNJOZJGKD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.93, ALogP 4.66, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCC3CCCO3)c3ccccc3c2=O)cc1
InChIKey: NPOASVOGBQCCED-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 436.47, ALogP 1.42, HBA 7, HBD 2, PSA 111.55, QED 0.58
Compound (SMILES): Cc1ccccc1N/C(SCc1ccc(Cl)cc1)=C(/C#N)C(N)=O
InChIKey: ZTMXNIDDCWNPKM-OBGWFSINSA-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 357.87, ALogP 4.21, HBA 4, HBD 2, PSA 78.91, QED 0.6
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)NC(=O)NCc1ccco1
InChIKey: YBECUMBXTXNMPX-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 342.31, ALogP 1.34, HBA 6, HBD 3, PSA 126.32, QED 0.6
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n1
InChIKey: VKZIJNNZQZPPNR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.26, ALogP 4.49, HBA 6, HBD 1, PSA 85.09, QED 0.69
Compound (SMILES): CCOC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
InChIKey: FAKOKJBRBSMSSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.3, ALogP 3.18, HBA 5, HBD 2, PSA 84.86, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(Cl)c2Cl)c(OC)n1
InChIKey: CUCSNQSTNALVIJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.18, ALogP 4.05, HBA 4, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: APKUCKKHQWGBDN-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 398.56, ALogP 4.82, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2)CC1
InChIKey: KLYMFXCYKWYWOY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 368.48, ALogP 3.03, HBA 4, HBD 2, PSA 56.84, QED 0.74
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCCCC1
InChIKey: LCIGQGPHUWDYGN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 262.33, ALogP 3.03, HBA 4, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): CCOc1cccc(-c2nnc3sc(-c4ccc(C)cc4)nn23)c1
InChIKey: ZSUYYEWACNYSEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.42, ALogP 4.23, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)sc(C(=O)N(C)C)c1C
InChIKey: MACIEGPOTGZUQZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 522.79, ALogP 4.09, HBA 8, HBD 1, PSA 114.9, QED 0.54
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2ccccc2-c2ccccc2)cc1Cl
InChIKey: FJABSAVSZSBULU-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 386.28, ALogP 6.31, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCOC(=O)c1nnsc1Nc1ccc(C)c(C)c1
InChIKey: XQSGYKPMPQQTRL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.35, ALogP 3.08, HBA 6, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIKey: HFMMCFRSDDRWCH-KALPRAJFSA-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 470.48, ALogP 4.53, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): Cc1ccnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIKey: AIOHHSGBRWYMEE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.89, ALogP 2.88, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIKey: NEKJZJSWJMAZRZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.47, ALogP 3.04, HBA 6, HBD 0, PSA 43.4, QED 0.74
Compound (SMILES): CC(C)COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIKey: FYSAURHXTGAFFI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 290.32, ALogP 1.28, HBA 5, HBD 1, PSA 81.16, QED 0.84
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CCHBHCRFIQTQIN-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 352.82, ALogP 2.84, HBA 5, HBD 1, PSA 90.06, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)cc1.O=C(O)C(=O)O
InChIKey: KVMZGUYVSSSFNU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.49, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCCCCCCC(=O)NC(Nc1ccccc1OC)C(Cl)(Cl)Cl
InChIKey: CNWCJNMGCCIWMY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.76, ALogP 5.28, HBA 3, HBD 2, PSA 50.36, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c(C(=O)O)c1
InChIKey: WIWUKVPAJZLOCF-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 = 2111 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.43, ALogP 4.2, HBA 4, HBD 4, PSA 132.8, QED 0.46
Compound (SMILES): CCc1ccccc1NC(=O)N[C@@H](C)C(=O)O
InChIKey: XXBHNGKMIKEUHN-QMMMGPOBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 236.27, ALogP 1.84, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCCCOC(=O)c1ccc(N=Nc2c(O)nc(O)c(C#N)c2C)cc1
InChIKey: IBWMERFETDXLRG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.37, ALogP 4.05, HBA 8, HBD 2, PSA 128.16, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C3C4C=CCC(C)C4C(=O)N3Cc3ccccc3)ccc2F)cc1OC
InChIKey: PDTHXPVGGVIYNJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.57, ALogP 6.42, HBA 3, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)cc1OC
InChIKey: JQTTTXKIMRLWHM-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 466.93, ALogP 5.13, HBA 7, HBD 1, PSA 91.41, QED 0.41
Compound (SMILES): Cc1nn(-c2ccc(C(=O)OC(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIKey: FTCACQCCPPCRFJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.32, ALogP 2.96, HBA 6, HBD 0, PSA 87.26, QED 0.49
Compound (SMILES): CC(C)c1ccc(OC(=O)c2cc(-c3ccccc3)on2)cc1
InChIKey: JBKGHUWRVKUANT-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 307.35, ALogP 4.68, HBA 4, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)CCc2nc3cccnc3n2Cc2ccc(OC)cc2)cc1
InChIKey: QSUHAYAJZRZIAU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 414.51, ALogP 4.62, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Sc1nnc(CCSCc2ccccc2)n1-c1ccccc1
InChIKey: XJTAQHQRWZHOPW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.48, ALogP 4.03, HBA 5, HBD 1, PSA 30.71, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(NCc3cccc(F)c3)sc3c2CCCC3)cc1
InChIKey: VIKBJKCBQVAVGS-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 438.52, ALogP 5.42, HBA 5, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)nc1-c1ccccc1
InChIKey: IBPXVEMHXHTNOE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.87, ALogP 4.62, HBA 7, HBD 2, PSA 108.13, QED 0.3
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCCCC1
InChIKey: QJYUEUWLUZNUPR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 305.43, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: JLJGHAPBKRIWMC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.94, ALogP 3.12, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCCCc1ccc(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)cc1
InChIKey: AOLUTBDQKMHQDI-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 352.41, ALogP 5.38, HBA 3, HBD 1, PSA 55.13, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: FIEMRFMJPOXCSR-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 406.94, ALogP 3.2, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1ccnc(SC2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)n1
InChIKey: SXOUQVUEAOZXLK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.44, ALogP 3.33, HBA 5, HBD 0, PSA 63.16, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)N(C)Cc4ccccc4)ccc32)cc1
InChIKey: OERSDIOVEIJTMG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.53, ALogP 4.02, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIKey: JGROSYKKBOTYJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 2.73, HBA 5, HBD 2, PSA 89.43, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(CNS(=O)(=O)c3ccc(OC)c(OC)c3)cs2)cc1
InChIKey: GMOOIICRZDETPI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.51, ALogP 3.31, HBA 7, HBD 1, PSA 86.75, QED 0.6