lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2N=C(O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1
InChIKey: RNXGKDMTHSZFKJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.53, ALogP 4.39, HBA 7, HBD 2, PSA 83.39, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2sc(C)nc2C)nc1C
InChIKey: VBNAMWOQSBRMMT-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.42, ALogP 2.95, HBA 7, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)c1nsc2ccccc12
InChIKey: ARMJWVFYFZPUCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.46, ALogP 4.17, HBA 4, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: FGFFYOBXIAOTJK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3658.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 460.56, ALogP 3.82, HBA 6, HBD 0, PSA 75.63, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3c(C)cccc3s2)cc1
InChIKey: KOBZIFOGQYSVFN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 3.33, HBA 5, HBD 1, PSA 76.13, QED 0.77
Compound (SMILES): Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NC(C)CCc3ccccc3)c(=O)c21
InChIKey: YEBWQUZXLMTFCQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.6, ALogP 4.85, HBA 5, HBD 1, PSA 68.92, QED 0.35
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Oc4ccccc4)nc32)cc1
InChIKey: TZQZZCNKFCEGOS-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.35, ALogP 2.98, HBA 7, HBD 0, PSA 79.13, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)c1
InChIKey: BCYIUMPCEUVOMX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.33, ALogP 3.23, HBA 4, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)c1nsc2ccccc12
InChIKey: DNDQUMKIMDHALO-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 355.42, ALogP 2.92, HBA 5, HBD 2, PSA 80.32, QED 0.67
Compound (SMILES): CCC1CN(S(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)c2cc(Cl)ccc2O1
InChIKey: KNDNGARMXITKNP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.93, ALogP 4.68, HBA 6, HBD 0, PSA 81.87, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(O)c3n2)c(Br)cc1O
InChIKey: YOCHPEADEQUVAH-SOFGYWHQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 372.22, ALogP 4.59, HBA 4, HBD 2, PSA 62.58, QED 0.71
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccc(OC)c(OC)c4)ncnc32)cc1
InChIKey: MRTSRDOGGNSHAJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.57, ALogP 5.77, HBA 7, HBD 1, PSA 70.43, QED 0.29
Compound (SMILES): COC(=O)c1c(-c2ccc(Cl)cc2)noc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MSPWWTFKHPBYOO-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 465.86, ALogP 5.13, HBA 6, HBD 0, PSA 58.81, QED 0.5
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: KLHNCJBQJMQVFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.89, ALogP 5.5, HBA 5, HBD 2, PSA 71.25, QED 0.54
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(Cl)c4)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: OUSLCTUZDXZBNQ-PFYULWQUSA-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 533.02, ALogP 4.44, HBA 6, HBD 1, PSA 84.94, QED 0.36
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C2(CCC(C)CC2)OC1=O
InChIKey: CXYJREUDQXXONR-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 402.92, ALogP 3.81, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O
InChIKey: YDBDUFIACCYDIL-PIHTVGHMSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1026.11
Compound (SMILES): CCOC(=O)C1=C(CN2CCN(c3ccc(OC)cc3)CC2)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: DNOOSMPQSPCIRZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.98, ALogP 3.34, HBA 6, HBD 2, PSA 83.14, QED 0.59
Compound (SMILES): COc1ccc(-n2nc3c(N4CCCC(C(=O)NCCc5ccc(C)cc5)C4)nnc(C)c3c2C)cc1
InChIKey: PVKQJTFLCOPDMC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498.63, ALogP 4.32, HBA 7, HBD 1, PSA 85.17, QED 0.41
Compound (SMILES): CC(=O)NCCNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: QNCGHYCNQZHMNV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.31, ALogP 2.71, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): COc1ccc(OC)c(Nc2ncnc3c2nc2n3CCCC2)c1
InChIKey: PQXDHWPWCHFPDA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.37, ALogP 2.92, HBA 7, HBD 1, PSA 74.09, QED 0.79
Compound (SMILES): CCc1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: JKFJSLHFNDEZGF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.52, ALogP 4.76, HBA 4, HBD 1, PSA 78.95, QED 0.48
Compound (SMILES): CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccccc1OC)C3
InChIKey: UFHFDBJTWMTSAZ-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 465.55, ALogP 4.31, HBA 7, HBD 0, PSA 78.21, QED 0.36
Compound (SMILES): C[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H]2CCCN2C1=O
InChIKey: WEIBXJAHDOYEPP-IGQOVBAYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.41, ALogP 0.34, HBA 6, HBD 0, PSA 93.22, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cn3ccsc3n2)cc1OC
InChIKey: MELDOMOXZMDMCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 1.93, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCOCC2)cc1
InChIKey: JZWRBRKOMUYMFX-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 409.57, ALogP 3.85, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc(F)cc2)n2nc(-c3ccc(N(C)C)cc3)nc2N1
InChIKey: GKKYLJZASHBLNS-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 392.44, ALogP 2.92, HBA 6, HBD 2, PSA 89.07, QED 0.71
Compound (SMILES): O=C1SC(Nc2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
InChIKey: CTSLWDLUNCRRHR-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 332.81, ALogP 3.97, HBA 4, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCc1nc2c(cnn2-c2ccc(C)cc2)c(=O)n1Cc1ccccc1
InChIKey: SCLUEXSYSRWRPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.42, ALogP 3.5, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2ccccc2)cc1OC
InChIKey: SYECWZZALHBLFG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 488.99, ALogP 4.5, HBA 5, HBD 1, PSA 84.94, QED 0.48
Compound (SMILES): O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccccc1C(=O)NCCc1ccccc1
InChIKey: RIWOWQFAYQNBHL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 458.56, ALogP 3.13, HBA 5, HBD 3, PSA 84.91, QED 0.48
Compound (SMILES): CC1CCCCN1c1nc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12
InChIKey: YWAWBODWGXXKGY-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 359.52, ALogP 5.97, HBA 3, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): COc1ccccc1C1c2c(-c3ccc(Cl)cc3)n[nH]c2C(=O)N1c1ccc(C)cc1
InChIKey: NZALAYHRGNGCSX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.91, ALogP 5.8, HBA 3, HBD 1, PSA 58.22, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)c1
InChIKey: AYDLEABGTCAWEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.39, ALogP 2.44, HBA 5, HBD 1, PSA 88.07, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)CC(C)O2
InChIKey: IDKPYUNFLBXEST-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 425.57, ALogP 4.42, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccc(F)cc4)nc4cccnc43)c(C)o2)cc1
InChIKey: ZGEJSBPTDWWLGQ-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 460.53, ALogP 5.88, HBA 7, HBD 0, PSA 65.97, QED 0.28
Compound (SMILES): CCc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIKey: JZELSDCFMYPXDA-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 453.61, ALogP 4.08, HBA 4, HBD 1, PSA 71.41, QED 0.59
Compound (SMILES): Cc1ccc(C)c2c1NC(C(=O)O)C1CC=CC21
InChIKey: UFDYDBRQKBXJOW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.31, ALogP 2.84, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): COCCNC(=O)CN(C)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIKey: PYRCJDPFKFXIJK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 371.48, ALogP 2.03, HBA 5, HBD 1, PSA 63.57, QED 0.51
Compound (SMILES): Cc1ccc(CSc2nc3ccncc3n2Cc2nc(-c3ccccc3C)oc2C)cc1
InChIKey: OHJSBYJLNYYCGM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.57, ALogP 6.35, HBA 6, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CCOc1ccc(Oc2nc(NC)nc(N3CCOCC3)n2)nn1
InChIKey: SQPXFPVXDMVICS-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 333.35, ALogP 0.73, HBA 10, HBD 1, PSA 107.41, QED 0.81
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)cc1
InChIKey: UZSKFXYWRZVBPD-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 450.5, ALogP 4.24, HBA 6, HBD 1, PSA 85.99, QED 0.39
Compound (SMILES): COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIKey: LJYGQVIHPAXUQY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 498.63, ALogP 4.22, HBA 7, HBD 0, PSA 83.99, QED 0.37
Compound (SMILES): CC(C)CN1CCC(=O)N(CCOc2ccccc2)CC1
InChIKey: LUALLONRSDPYLH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.41, ALogP 2.26, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCCc1nn2c(=O)cc(COC(=O)c3cccs3)nc2s1
InChIKey: CTABBTBJGVMBFP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.41, ALogP 2.52, HBA 8, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C\[C@H](C)COC(=O)N[C@@H](C)C(=O)C/C=C\[C@H]2C)cc1
InChIKey: HXGKVBIPDUANLN-YGXJXQCESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 506.62, ALogP 3.05, HBA 7, HBD 2, PSA 127.87, QED 0.48
Compound (SMILES): CC1CN(C(=O)N2CCC(C(=O)NCc3ccccc3F)CC2)c2cc(Cl)ccc2O1
InChIKey: JULIYEPFFXYGQD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.92, ALogP 4.21, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCC1CCc2nc3sc(C(=O)Nc4ccc(C)cc4)c(N)c3cc2C1
InChIKey: CPDBAZAEUXRVAJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.5, ALogP 4.95, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)NC1CCCCCC1
InChIKey: SPCXUDKKRKFJNG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.77, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1ccccc1CNC(=O)CCSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: GGKWBOOEXPEHQI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.58, ALogP 4.91, HBA 5, HBD 1, PSA 51.85, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)Nc2nnc(N(C)Cc3ccccc3)s2)c1
InChIKey: RKDBONVQXOVXCE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.45, ALogP 4.13, HBA 5, HBD 2, PSA 70.15, QED 0.72
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21
InChIKey: PIVGXJOFBFOSDG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.53, ALogP 1.87, HBA 9, HBD 0, PSA 119.13, QED 0.37
Compound (SMILES): Fc1cccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)c1F
InChIKey: VFSANMQLPHBPQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.42, ALogP 3.83, HBA 6, HBD 1, PSA 59.51, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: BEKCSNIMRKXEFV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.33, ALogP 5.78, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C3CC3)c2n1
InChIKey: RSZRYHJKQLXECW-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 330.29, ALogP 2.48, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): Cc1c(NC(=O)Cc2ccc(Cl)cc2)cccc1-c1nc2cccnc2s1
InChIKey: RJBZPICECMNGPZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.9, ALogP 5.5, HBA 4, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4cccs4)cc32)c1
InChIKey: NJYKVSVZRKHAOZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 484.65, ALogP 6.61, HBA 4, HBD 1, PSA 49.41, QED 0.35
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)CC(c1ccc(OC)cc1)C2
InChIKey: KIYJSGDNOURFEN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.48, ALogP 4.7, HBA 4, HBD 1, PSA 68.39, QED 0.61
Compound (SMILES): O=C(Nc1ccccn1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: RIKFURXDXJEKSP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.42, ALogP 2.12, HBA 4, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): Cc1cc2c(cc3c(SCc4cccc(F)c4)nnc(C)n32)o1
InChIKey: DUVPYPOQZJGTGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 4.52, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c(OC)c1
InChIKey: VYEPPADCRNVTAZ-YVLHZVERSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.56, ALogP 3.11, HBA 7, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-DSRPYOOMSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc4c(cc23)OCO4)C1
InChIKey: NNUZNYASRIIWFF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.27, ALogP 3.32, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2)cc1
InChIKey: JXLBQENINAJNRW-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 463.52, ALogP 4.07, HBA 8, HBD 1, PSA 99, QED 0.41
Compound (SMILES): COc1ccc(CCN2C(=O)N(c3cccc(C)c3)C(=O)C2CC(=O)Nc2ccccc2)cc1OC
InChIKey: NCIMQEHSQZOMFO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 487.56, ALogP 4.42, HBA 5, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): O=C(NNc1ncnc2c1cnn2-c1ccccc1)c1cccc(Cl)c1
InChIKey: FGDPYFMDZPRTQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.8, ALogP 3.23, HBA 6, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O
InChIKey: NVSLXDTXIFRMCG-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 499.41, ALogP 2.39, HBA 9, HBD 1, PSA 125.18, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1oc(/C=C/c2ccc(OC)c(OC)c2)nc1C#N
InChIKey: CQQYOPUSWHIXRX-PKNBQFBNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.48, ALogP 3.88, HBA 7, HBD 1, PSA 83.55, QED 0.59
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)cc1
InChIKey: AQOPWJJMPWSWNN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.52, ALogP 4.88, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1.Cl
InChIKey: UBPOVHMICNQANF-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 357.48, ALogP 2.79, HBA 4, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): COc1ccc2c(c1)sc1ncc(C(=O)NCc3ccc(Cl)cc3)c(=O)n12
InChIKey: VWMNOTSTWQCTOK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.86, ALogP 3.5, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Cl)c1)CC(C)O2
InChIKey: UDZDBHCVSVWMMY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.88, ALogP 3.86, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c(C)c1
InChIKey: ZFDLMIPDTSEUMJ-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 392.41, ALogP 5.2, HBA 4, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): Cc1nn(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2c1sc1ccccc12
InChIKey: XRUORBDFLYDBEV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.97, ALogP 4.71, HBA 5, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NC(=O)N2CC3CCCN3c3ccccc32)cc1
InChIKey: MJNWRHPCAJXJNN-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 426.52, ALogP 4.64, HBA 3, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)cc1
InChIKey: QVCPATCEVBAHQR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 502.53, ALogP 3.63, HBA 7, HBD 1, PSA 118.14, QED 0.35
Compound (SMILES): CCC(C)NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C
InChIKey: KKCPOFPSHRNMIR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.41, ALogP 1.19, HBA 5, HBD 1, PSA 97.3, QED 0.86
Compound (SMILES): COc1ccc(-c2nc3ccc(NS(C)(=O)=O)cc3o2)cc1
InChIKey: GFQUAAMECZBDNA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.35, ALogP 2.87, HBA 5, HBD 1, PSA 81.43, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)N3CCNC3=O)o2)cc1
InChIKey: ISFUTYFEXYMNGD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.38, ALogP 1.78, HBA 7, HBD 1, PSA 97.56, QED 0.79
Compound (SMILES): Cc1ccc(Cn2c(=O)c3ccccc3n3c(-c4ccccc4)nnc23)cc1
InChIKey: WCUBQTHNJVBJIH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.42, ALogP 4.07, HBA 5, HBD 0, PSA 52.19, QED 0.48