lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-MLQRGLMKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CC1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc23)CC1
InChIKey: PVHPTPVSSOJKPM-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 451.87, ALogP 6.07, HBA 4, HBD 1, PSA 53.68, QED 0.52
Compound (SMILES): CC(C)c1ccc(NC(=O)COC(=O)CC2CCCC2)cc1
InChIKey: DSEKDOKECMHUCU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.4, ALogP 3.87, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cccc2c1C(=O)N(CC1CCCO1)C2
InChIKey: TUYHBRHINUANJA-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 384.86, ALogP 3.4, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCOC(=O)C1=C([Si](C)(C)C)c2ccccc2N(S(=O)(=O)C(F)(F)F)C1C(=O)OCC
InChIKey: HHTJYDSDDYSLIB-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 479.55
Compound (SMILES): COc1ccc(CNC(=O)C(C(C)C)N2Cc3ccccc3C2=O)cc1
InChIKey: YFPJXTQWQCTDQS-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 352.43, ALogP 2.99, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1ccc(Cl)cc1-n1ncc2c(Nc3ccc4c(c3)OCCO4)ncnc21
InChIKey: COQWLKGLZWHPOY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.83, ALogP 4.29, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): Cc1ccc2nc(Nc3ccc(C)c(F)c3)c3nncn3c2c1
InChIKey: NTHPKGXQPJQUMK-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 307.33, ALogP 3.78, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)Nc1ccc(C(F)(F)F)cc1
InChIKey: DQSSOFJHFPOTQG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 542.58, ALogP 3.37, HBA 7, HBD 3, PSA 109, QED 0.45
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OCc4ccccc4)[C@H]3CC[C@@H]2C(=O)N1C[C@@H]1CCCO1
InChIKey: SZBWPRXTBVEWOM-GKWAHSRSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.51, ALogP 1.49, HBA 7, HBD 2, PSA 108.66, QED 0.53
Compound (SMILES): CN(C(=S)NC(=O)C1CC1)c1ccc(O)cc1
InChIKey: DBCXXOVOFYXOJC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.32, ALogP 1.64, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIKey: WOVIBFBQEXUZHC-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 441.45, ALogP 2.48, HBA 7, HBD 2, PSA 138.12, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)N(C)Cc3nc(O)c4ccccc4n3)o2)cc1
InChIKey: IJJYFJDDZMTVIJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.42, ALogP 4.07, HBA 6, HBD 1, PSA 96.53, QED 0.51
Compound (SMILES): O=C(O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12
InChIKey: YBJHBAHKTGYVGT-FJXKBIBVSA-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 244.32, ALogP 0.8, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): CCCCc1nnc(SCc2cc(=O)c3cc(F)ccc3[nH]2)n1C
InChIKey: KJZBGFSKWFSTAD-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.43, ALogP 3.43, HBA 5, HBD 1, PSA 63.57, QED 0.69
Compound (SMILES): COc1ccc(-c2oc3ncn4nc(-c5ccccc5Cl)nc4c3c2-c2ccc(OC)cc2)cc1
InChIKey: RCPAKUNTCXUTBY-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 482.93, ALogP 6.54, HBA 7, HBD 0, PSA 74.68, QED 0.28
Compound (SMILES): COc1ccc(OC)c(CNC(=O)Cn2nc(C)c3nn(-c4ccc(Cl)cc4)c(C)c3c2=O)c1
InChIKey: ASZRYNOMENMWII-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.94, ALogP 3.19, HBA 8, HBD 1, PSA 100.27, QED 0.43
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1
InChIKey: DBWJLECHRRDSSM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.3, ALogP 2.12, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: SMRSEPWAZMVMHL-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 500.54, ALogP 4.34, HBA 8, HBD 2, PSA 107.47, QED 0.26
Compound (SMILES): CCOC(=O)c1c(N)n(-c2cc(C)cc(C)c2)c2nc3ccccc3nc12
InChIKey: ZJCOTMJVUJNNPA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): Cc1sc(-c2cc3c([nH]c2=O)CC(c2ccccc2)CC3=O)nc1-c1ccc(Cl)cc1
InChIKey: KZGSVGACIURFJC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.96, ALogP 6.04, HBA 4, HBD 1, PSA 62.82, QED 0.42
Compound (SMILES): COc1ccccc1CC(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: GAUJGZJMRPGGAL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 460.55, ALogP 2.98, HBA 6, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)CC2CCCC2)c(=O)[nH]c1=O
InChIKey: AFFVSHUQFKGPSM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.52, ALogP 2.88, HBA 5, HBD 2, PSA 101.19, QED 0.69
Compound (SMILES): Cc1ccc2oc(C(=O)N(Cc3sccc3C)C3CCS(=O)(=O)C3)c(C)c2c1
InChIKey: QEVZQBGQUVWZDB-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 417.55, ALogP 4.25, HBA 5, HBD 0, PSA 67.59, QED 0.64
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccc3c(c2)OCO3)ncn1
InChIKey: OSUULVYBSUOJOZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.32, ALogP 3.1, HBA 6, HBD 0, PSA 60.62, QED 0.74
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: DDHAJFBBJWHSBR-YHWZYXNKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 298.39, ALogP 1.93, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): COc1cc(-c2nnc(NC(=O)c3ccco3)o2)cc(OC)c1OC
InChIKey: GMMLZXYCHHAZBE-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 345.31, ALogP 2.61, HBA 8, HBD 1, PSA 108.85, QED 0.73
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XLWVKIXPIOBILT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 432.93, ALogP 2.53, HBA 6, HBD 1, PSA 78.41, QED 0.67
Compound (SMILES): CCOc1cc(CNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)ccc1OC
InChIKey: LHULHXAPBHWKNU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.5, ALogP 4.95, HBA 5, HBD 1, PSA 73.59, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCCCC2)cc1
InChIKey: ZMTLJJJRMKVEAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.48, ALogP 0.82, HBA 6, HBD 1, PSA 113.09, QED 0.66
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: LUMXQVCUJBCDJO-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 392.85, ALogP 3.76, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): CCc1ccc(CNc2ccc3c(c2)ncn3CC)cc1
InChIKey: MOLCLABWQVFVBQ-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 279.39, ALogP 4.23, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: YDFPUOSFRCGKPQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.5, ALogP 4.76, HBA 8, HBD 0, PSA 79.13, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1
InChIKey: XNOMWCMHSSESLL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.84, ALogP 5.42, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2nc(-c3ccccc3)cn12
InChIKey: BQMXSYOHQWZVFO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.4, ALogP 5.78, HBA 4, HBD 1, PSA 46.4, QED 0.43
Compound (SMILES): CCCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1
InChIKey: LUUUMPKAFPXQRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.57, ALogP 5.6, HBA 5, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: WGHAQDFJBYYZFG-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 423.54, ALogP 4, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): Cc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2C)cc1
InChIKey: GONQLHXKPWSOKM-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 371.48, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.48
Compound (SMILES): O=S(=O)(NCCc1nnc2ccc(SCc3ccccc3Cl)nn12)c1ccccc1
InChIKey: YOKXLKHZQATQST-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.98, ALogP 3.59, HBA 7, HBD 1, PSA 89.25, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](C)c1nc2ccccc2n1CCCN1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIKey: BJLFZPJCONAEEO-NRFANRHFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.69, ALogP 4.88, HBA 7, HBD 1, PSA 66.29, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)cc1
InChIKey: CALSVHOXYDIJJB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.51, ALogP 4.55, HBA 5, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc1
InChIKey: JRWIXAYEKFHUDY-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 444.58, ALogP 3.85, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OCC)cc4)cn23)CC1
InChIKey: RXFRROLKQSGZAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.69, ALogP 4.76, HBA 7, HBD 1, PSA 62.11, QED 0.31
Compound (SMILES): Cc1ccc(CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: UMZFQKRMAHIQKG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.4, ALogP 6.13, HBA 6, HBD 0, PSA 73.31, QED 0.3
Compound (SMILES): Cc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)c1
InChIKey: BDHHADZJCBXZRL-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 369.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3n(-c4ccc(O)cc4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O
InChIKey: AJWXFHKLJUEOLO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.3, ALogP 2.81, HBA 8, HBD 1, PSA 86.46, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O
InChIKey: HSCBNLDNEDNJQZ-ITURYERWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 626.8, ALogP 5.72, HBA 5, HBD 2, PSA 107.88, QED 0.3
Compound (SMILES): Cc1cc(OCC(=O)NCCc2nc3ccccc3[nH]2)cc(C)c1Cl
InChIKey: SOCVWEYVXHZECN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.84, ALogP 3.57, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CC(C)n1ncc2c(C(=O)Nc3cccc(C#N)c3)cc(C3CC3)nc21
InChIKey: OKYHQNHJTVJRRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 345.41, ALogP 4.01, HBA 5, HBD 1, PSA 83.6, QED 0.77
Compound (SMILES): CCc1ccccc1NC(=O)C(CC)Oc1ccccc1-c1nnc(-c2ccccc2)o1
InChIKey: TYICNWZIHUKHRU-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 427.5, ALogP 5.76, HBA 5, HBD 1, PSA 77.25, QED 0.39
Compound (SMILES): CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)Nc2ccc(F)cc2Cl)CC1
InChIKey: CXJAUSSKGCIZJI-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 469.95, ALogP 4.79, HBA 5, HBD 2, PSA 79.26, QED 0.56
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)c1
InChIKey: MYMYUAGGSIDJOY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 396.51, ALogP 4.83, HBA 3, HBD 2, PSA 79.03, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)COc2ccc(C(=O)NCC3CCCO3)cc2OC)cc1
InChIKey: OUSUUELOKFNYFD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.49, ALogP 3.02, HBA 6, HBD 2, PSA 95.12, QED 0.6
Compound (SMILES): CC(C(=O)Nc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: LYZYBBKEXHHTRZ-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 459.47, ALogP 3.18, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3o2)cc1
InChIKey: UHBQLDLTMFTYCL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.46, ALogP 6.08, HBA 5, HBD 2, PSA 93.71, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: KHLPBFBOSJIQKE-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 453.58, ALogP 3.98, HBA 4, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4cccnc4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: YVXNCAZIIULKJA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 12241.1 nM (pChEMBL 4.909999847412109)
Descriptors: MW 432.48, ALogP 5.19, HBA 6, HBD 1, PSA 73.02, QED 0.42
Compound (SMILES): Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccccc2C)cc1
InChIKey: QGFMGUYXDMNJCV-ZCYQVOJMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.55, ALogP 5.33, HBA 3, HBD 1, PSA 74.68, QED 0.55
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: SAOIUZZZCRDJIE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 374.46, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCCC(C(=O)Nc5cc(C)cc(C)c5)C4)sc3n2)cc1
InChIKey: WMVVKZQVOQWMKJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.59, ALogP 4.94, HBA 7, HBD 1, PSA 71.76, QED 0.46
Compound (SMILES): CC(=O)OC1CC[C@@]2(C)C(CC[C@@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C
InChIKey: RIXNFYQZWDGQAE-UIXPZLTBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 7.8, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): CC[C@]1(c2ncc[nH]2)Cc2ccccc2O1
InChIKey: JCWVNNMJXQJVNC-CYBMUJFWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.27, ALogP 2.65, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCc2ccco2)ccc1OC(F)F
InChIKey: IYACQHLHCFQTRT-FNORWQNLSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.36, ALogP 2.47, HBA 7, HBD 2, PSA 116.1, QED 0.47
Compound (SMILES): Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCCN3CCCC3=O)c(C)c12
InChIKey: ABFLQNFYUZSMJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 3.14, HBA 5, HBD 1, PSA 92.76, QED 0.5
Compound (SMILES): CCCCn1cnc2cc(NCc3ccccc3Cl)ccc21
InChIKey: GLJSSPYTOFRPIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.83, ALogP 5.1, HBA 3, HBD 1, PSA 29.85, QED 0.69
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O
InChIKey: XHFSVBLCCWMXFQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.57, ALogP 4.84, HBA 5, HBD 0, PSA 60.13, QED 0.35
Compound (SMILES): CC(C)CN1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2
InChIKey: DQMAKPRZWWTRDG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.46, ALogP 3.8, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(NC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2)c1ccccc1
InChIKey: XNRKQNLXIQSWGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.52, ALogP 5.01, HBA 3, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1OC
InChIKey: ILQLJRPYZRYFPK-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 = 1258925.4 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 490.61, ALogP 3.43, HBA 8, HBD 2, PSA 119.51, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)Sc2n[nH]c(-c3cccs3)n2)cc1
InChIKey: XSXRRQGFNQEAJS-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 387.49, ALogP 3.61, HBA 6, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): Cc1cc(C)n2nc(C(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)nc2n1
InChIKey: GMODXWUWCWPTIS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 420.43, ALogP 0.5, HBA 9, HBD 2, PSA 144.27, QED 0.49
Compound (SMILES): COc1ccccc1-c1nc2c3ccccc3nc(S)n2n1
InChIKey: ZABBZWKBPNECBQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 308.37, ALogP 3.24, HBA 6, HBD 1, PSA 52.31, QED 0.46
Compound (SMILES): CCC1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)C(C)O2)C(C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@@](C)(O)CC(C)C(=O)[C@@H](C)C(O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-GLUDRREGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): Cc1c(NC(=O)c2ccccc2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YZBKVGFAKFOIOI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.95, ALogP 5.56, HBA 4, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1
InChIKey: NQAOEQCJFUNLTL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.44, ALogP 2.61, HBA 3, HBD 2, PSA 82.27, QED 0.87
Compound (SMILES): C[C@@H](C(=O)NCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: CPFKTTQCEPZJGA-LMKMVOKYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.51, ALogP 2.95, HBA 3, HBD 2, PSA 85.51, QED 0.61