lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(NC(=O)N2CCN(C(=O)c3nsc4ccccc34)CC2)cc1
InChIKey: LXDRNHDKZLQXRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.5, ALogP 3.68, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): Cc1cccc(C)c1NC(=O)CNC(=O)CNC(=O)Cc1cccc2ccccc12
InChIKey: GFYYNSZTBAFXDN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.48, ALogP 2.87, HBA 3, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2
InChIKey: ZBELPSMJCXJWEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.9, ALogP 4.97, HBA 5, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)c(C)c1
InChIKey: NSOWBTPXUOCSSU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.44, ALogP 2.75, HBA 6, HBD 1, PSA 76.36, QED 0.73
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1OC
InChIKey: MUOITKHXCGBFTG-DHZHZOJOSA-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 446.55, ALogP 3.96, HBA 6, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): CC(=O)N1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1
InChIKey: BSWCCALTORTFBC-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 313.36, ALogP 1.95, HBA 4, HBD 0, PSA 66.65, QED 0.85
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: QOWMDZAHZAIMOC-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 424.76, ALogP 5.04, HBA 5, HBD 1, PSA 73.59, QED 0.64
Compound (SMILES): CC(C)(C)N1CC23C=CC(C[C@@H]2C1=O)O3
InChIKey: YFAZSBGLEXVWJM-NBBOBHDQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 207.27, ALogP 1.34, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1cc(OC)c(NC(=O)c2nn(C)c3c2COc2ccccc2-3)cc1Cl
InChIKey: JNLWXXYAPVHIFH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.83, ALogP 3.9, HBA 6, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): CCOc1ccc(N(CC)S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)cc1
InChIKey: KJZCHQIGNXJYDQ-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 480.03, ALogP 3.84, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): Cc1ccnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: JCWKDCQXYMGMEY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.37, ALogP 0.96, HBA 6, HBD 1, PSA 109.33, QED 0.88
Compound (SMILES): Cc1nc(N2CCCC2)c2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c(C)oc2n1
InChIKey: DNWPHLFIHVQNGV-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 439.95, ALogP 4.06, HBA 6, HBD 0, PSA 65.71, QED 0.61
Compound (SMILES): CCOc1cccc2sc(N(Cc3cccnc3)C(C)=O)nc12
InChIKey: XZJYUGBQWPMQSH-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.41, ALogP 3.64, HBA 5, HBD 0, PSA 55.32, QED 0.72
Compound (SMILES): C=CCNC1=N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1CC
InChIKey: MJEWWLHTFWBGHQ-INIZCTEOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.4, ALogP 3.66, HBA 5, HBD 1, PSA 53.93, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)nn3c(=O)c4c([nH]c23)CCCC4)cc1
InChIKey: AOUFONPXRQVELT-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.37, ALogP 2.89, HBA 4, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): CC(C)NC(=O)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIKey: HMYXMEFKCKXITO-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 383.43, ALogP 3.16, HBA 6, HBD 1, PSA 84.15, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: GCELKACSRVRCCK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 565.49, ALogP 5.74, HBA 8, HBD 1, PSA 98.5, QED 0.27
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCC4)c1
InChIKey: YFWFYQRLYHXIAL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.86, ALogP 4.81, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): Cc1nnc(O)c2c(NC(=O)CSc3nncs3)oc(C)c12
InChIKey: HYNFZCLWXJSZRE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.39, ALogP 2.13, HBA 9, HBD 2, PSA 114.03, QED 0.7
Compound (SMILES): Cc1oc2ccc(O)c(CN(C)Cc3ccccc3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: CIATVCCPFKNCHK-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 468.48, ALogP 6.35, HBA 4, HBD 2, PSA 65.71, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)COc1ccc(Cl)c(C)c1
InChIKey: YIZUIGMJUSWGST-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 407.85, ALogP 3.57, HBA 6, HBD 1, PSA 94.69, QED 0.53
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4cccc(F)c4)c3=O)cc2)cc1OC
InChIKey: QANDWVYGCIWVPF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 567.62, ALogP 4.39, HBA 7, HBD 1, PSA 91.56, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4nccs4)C3)C2)cc1
InChIKey: VPSAEROZZCBUET-FQEVSTJZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.51, ALogP 3.28, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cc2cc(OC)ccc2oc1=O)c1ccc(OC)cc1
InChIKey: CWZXOGSPCLGUER-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.44, ALogP 3.23, HBA 7, HBD 1, PSA 104.07, QED 0.44
Compound (SMILES): Cc1cccc(N(C)C(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)c1
InChIKey: DKMVIJGXDMNYNC-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 458.61, ALogP 3.75, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(F)c1
InChIKey: CWNMVXGLQBFIPT-JXAWBTAJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.42, ALogP 3.46, HBA 5, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): O=C(NCCc1nc2ccccc2n1CCOc1ccccc1)C1CCCCC1
InChIKey: ARKZKQGZIPZFLU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.52, ALogP 4.35, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1
InChIKey: MEXLAWWGIJKKDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.28, ALogP 1.83, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): Cl.NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2
InChIKey: XTXGFLWQUYLBOB-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 391.5, ALogP 3.66, HBA 4, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2nc3ccccc3c3nncn23)cc1
InChIKey: NOPGVZJHDCNLNL-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. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.3, ALogP 2.72, HBA 6, HBD 2, PSA 92.41, QED 0.6
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(Nc2ccccc2)ncn1
InChIKey: HNMRDCMDOUNBKN-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 304.4, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CCN(C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1)c1ccccc1C
InChIKey: SFDJHIRJQUNNDU-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 377.47, ALogP 5.29, HBA 4, HBD 0, PSA 50.52, QED 0.46
Compound (SMILES): O=C1c2ccccc2-c2onc3c(NCCO)cc(NC4CCCCC4)c1c23
InChIKey: PVXJZRKYFQOWSY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.44, ALogP 4.19, HBA 6, HBD 3, PSA 87.39, QED 0.48
Compound (SMILES): CCC(CO)Nc1ncnc2onc(-c3ccc(F)cc3)c12
InChIKey: JULAQLOHNRFRRW-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 302.31, ALogP 2.61, HBA 6, HBD 2, PSA 84.07, QED 0.75
Compound (SMILES): COc1ccccc1-c1ccc(SCC(=O)NC2CCCC2)nn1
InChIKey: RWDJBNKYRHYWOJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.45, ALogP 3.3, HBA 5, HBD 1, PSA 64.11, QED 0.82
Compound (SMILES): CC(CC(=O)OCC(=O)NCc1ccc(Cl)cc1)c1ccccc1
InChIKey: VGGCPHRYBZXTOY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 345.83, ALogP 3.69, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cc2ccc3cccnc3c2[nH]1
InChIKey: NWQAMPNKNAFJEY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.79, ALogP 4.3, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Br)c1
InChIKey: LOTSHBWGSOVVBK-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 388.29, ALogP 4.57, HBA 3, HBD 2, PSA 57.78, QED 0.63
Compound (SMILES): CCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1
InChIKey: KRYDIKNFVCGMMN-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 492.53, ALogP 5.44, HBA 7, HBD 0, PSA 89.71, QED 0.33
Compound (SMILES): O=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc(Br)o1
InChIKey: IUVYTNJABKACON-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 427.3, ALogP 4.74, HBA 5, HBD 1, PSA 71.26, QED 0.65
Compound (SMILES): CCOC(=O)c1noc2ncnc(Nc3cccc(C(F)(F)F)c3)c12
InChIKey: OJMUSTMDHMHUQO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.27, ALogP 3.56, HBA 7, HBD 1, PSA 90.14, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1cccc(Cl)c1
InChIKey: JEAUWNVBCWHISM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.7, ALogP 2.48, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC)c1=O
InChIKey: YYZXSMPVVZPBSC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.47, ALogP 4.08, HBA 4, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)c3ccccc3)cc2)cc1
InChIKey: DPDAEPUFTHWJOP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.54, ALogP 5.92, HBA 5, HBD 1, PSA 81.7, QED 0.32
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: YUUJFZVJTACOIK-LJQANCHMSA-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 429.48, ALogP 3.78, HBA 8, HBD 1, PSA 91.16, QED 0.5
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N(C)C)nc21
InChIKey: BADMDOAYLONEBL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.43, ALogP 1.68, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1
InChIKey: RMJUULGUYGQXNR-UXBLZVDNSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50: Purified enzyme. (Class of assay: confirmatory) [Related pubchem assays: 2143 (Summary AID (PME-1 inhibitors)), 2130 (PME-1 inhibitors in singlate), 2174 (LYPLA1 inhibitors in singlate), 2177 (LYPLA2 inhibitors in singlate), 2171 (PME-1 inhibitors in triplicate), 2291 (PME-1 inhibitors in singlate), 2233 (LYPLA1 inhibitors in triplicate), 2232 (LYPLA2 inhibitors in triplicate)]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 252.25, ALogP 1.5, HBA 5, HBD 0, PSA 101.07, QED 0.46
Compound (SMILES): CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1C
InChIKey: YAMUWXXADIQRND-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.87, ALogP 2.52, HBA 9, HBD 2, PSA 127.83, QED 0.58
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)c2)c1
InChIKey: LPPAGYRLJHHHQO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.52, ALogP 3.75, HBA 8, HBD 1, PSA 99, QED 0.42
Compound (SMILES): Cc1ccc([S+]([O-])Cc2nc(-c3ccc(C(=O)NC(C)c4ccccc4)cc3)oc2C)cc1
InChIKey: PCMDFAFZGQQMIO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.58, ALogP 5.76, HBA 4, HBD 1, PSA 78.19, QED 0.36
Compound (SMILES): COC(=O)c1c(-c2ccc(Cl)cc2)noc1N1CCN(c2ccccc2OC)CC1
InChIKey: BKDNWSXKSNYMIB-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.89, ALogP 4.12, HBA 7, HBD 0, PSA 68.04, QED 0.57
Compound (SMILES): O=C(OCc1ccco1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2
InChIKey: IAPFCJNDSRQPSY-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 459.5, ALogP 6.09, HBA 5, HBD 0, PSA 59.75, QED 0.34
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc(OC)c1
InChIKey: CXYDFTKAGIMKKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.52, ALogP 2.02, HBA 10, HBD 1, PSA 119.25, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: WOWXKBVDLMAEFC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.47, ALogP 4.84, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): Cn1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc2c(=O)n3ccccc3nc21
InChIKey: ZTAJMKZYAUOZNO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.33, ALogP 3.46, HBA 5, HBD 1, PSA 68.4, QED 0.57
Compound (SMILES): Cc1ccc2nc(NCc3ccc(F)cc3)c3nncn3c2c1
InChIKey: YWIRLIQDVNHHBJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.33, ALogP 3.34, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: YMZGZLNKZSHIQT-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 503.4, ALogP 4.84, HBA 5, HBD 3, PSA 127.36, QED 0.27
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NCc2ccccc2F)c1
InChIKey: GZQQWBMROURWGK-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 442.51, ALogP 3.9, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1
InChIKey: RBGVEWJSFAJAEA-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 458.37, ALogP 2.95, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): C[C@@]1([C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)C[C@H]1CCO
InChIKey: JWVBPTAJRFOORT-IEZKXTBUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.48, ALogP 4.66, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)Nc1cccc(C#N)c1
InChIKey: ADVKPFWPACNAJH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.43, ALogP 3.64, HBA 6, HBD 1, PSA 105.22, QED 0.72
Compound (SMILES): CC(C)N(CCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O)C(C)C
InChIKey: YIVDFZHVVNABPB-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 474.03, ALogP 4.29, HBA 7, HBD 1, PSA 80.12, QED 0.28
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: HADHSGCVNKDSEW-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 386.47, ALogP 2.93, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1ccccc1Cl)CC(C)O2
InChIKey: NVKJYSQPFZVWSI-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 386.88, ALogP 3.86, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC1CCN(c2nn3c(=O)c(C(=O)NC(C)C)cnc3s2)CC1
InChIKey: QGTUVBJCCVJEFQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 335.43, ALogP 1.53, HBA 7, HBD 1, PSA 79.6, QED 0.92
Compound (SMILES): COc1ccc(Br)cc1C1C2C=CCC(C)C2C(=O)N1Cc1ccccc1
InChIKey: XIZWFWLMRNKXER-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.35, ALogP 5.37, HBA 2, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NC(C)CC)c(=O)c21
InChIKey: OCBNPFIIZSZYCF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 2.68, HBA 5, HBD 1, PSA 68.92, QED 0.75
Compound (SMILES): COCC1=C2c3ccccc3[C@H](C[N+](=O)[O-])C(C(=O)OC)(C(=O)OC)C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n2C1
InChIKey: UFHQRZDLCGBKPJ-VXKWHMMOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 564.55, ALogP 1.55, HBA 12, HBD 0, PSA 153.9, QED 0.18
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIKey: YMLRNFFNEOHKFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.37, ALogP 3.86, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-n3c(C)cc4c3CCC(C)C4)cc2)c1
InChIKey: QZHPTKYIQBXVON-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.51, ALogP 4.85, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2Oc2ccccc2)no1
InChIKey: LLRUJCUQYSSXFK-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 397.46, ALogP 4.09, HBA 6, HBD 2, PSA 93.46, QED 0.59
Compound (SMILES): O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21
InChIKey: DAFZNKDZHABMQJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.28, ALogP 3.12, HBA 3, HBD 1, PSA 54.37, QED 0.91
Compound (SMILES): COc1ccccc1CNC(=O)C(CC(C)C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: XJYOFQGFNXSRCI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.54, ALogP 2.15, HBA 7, HBD 2, PSA 119.64, QED 0.5
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(-c3nonc3NC(C)=O)n2-c2ccccc2)cc1
InChIKey: LMHXOLHSIJPLRH-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 463.52, ALogP 3.57, HBA 9, HBD 2, PSA 127.83, QED 0.38
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: ULCSMRRYGCVUOV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.87, ALogP 3.95, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCCCCC4)c23)c(C)c1
InChIKey: MKMRGAPTCYHHJH-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 406.53, ALogP 5.69, HBA 4, HBD 2, PSA 65.71, QED 0.58