lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)c1
InChIKey: JRODWOVQITUEJD-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 387.43, ALogP 2.66, HBA 6, HBD 1, PSA 98.77, QED 0.78
Compound (SMILES): CCOc1ccc(CCNC(=O)c2c(C)oc3ncn(CC(C)C)c(=O)c23)cc1OCC
InChIKey: ZNESRVYESGZACD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.53, ALogP 3.72, HBA 7, HBD 1, PSA 95.59, QED 0.52
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1
InChIKey: JMQXEVPUDJFYBH-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 478.62, ALogP 5.74, HBA 5, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): CCN1C(N(C)CCc2cccs2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: QXILAYFCODZUNQ-FQEVSTJZSA-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 397.54, ALogP 4.1, HBA 6, HBD 0, PSA 45.14, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1-c1ccc(O)cc1
InChIKey: XASKSINGCXKCFW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.25, ALogP 4.63, HBA 3, HBD 2, PSA 62.46, QED 0.67
Compound (SMILES): CCSC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)N=C1c1ccc(C)cc1
InChIKey: OKBKLULMAJMTOT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 412.6, ALogP 4.78, HBA 4, HBD 1, PSA 57.06, QED 0.78
Compound (SMILES): CCC(NC(=O)Nc1cccc(C)c1)c1c(-n2cccc2)sc2c1CCN(C)C2
InChIKey: PLQNYXJQQTYVFJ-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 408.57, ALogP 5.11, HBA 4, HBD 2, PSA 49.3, QED 0.62
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCc2c(C)n(C)c3cc(-c4ccccc4C)nn3c2=O)c1
InChIKey: YJCXAUGSCZTSFH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 428.54, ALogP 4.5, HBA 5, HBD 1, PSA 68.4, QED 0.51
Compound (SMILES): Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1
InChIKey: JFVMBGBFBTXESV-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 376.91, ALogP 3.98, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): COc1ccc(OC)c(-c2ccc(C(=O)O)o2)c1
InChIKey: BMJVXMQJXVEMPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.23, ALogP 2.66, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): Cc1ccc2oc(=O)c3c4cc(O)c(O)c(C)c4oc3c2c1
InChIKey: HDOCIUMHIVNIHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.28, ALogP 3.72, HBA 5, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): CC1=CC(=O)NP(=O)(Oc2ccc(Cl)cc2)N1
InChIKey: MQDHGUHGLZWJBB-UHFFFAOYSA-N
Target: Thioredoxin peroxidase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: O97161
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade. (Class of assay: confirmatory) [Related pubchem assays: 448 ]
Measurement: Potency = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 272.63, ALogP 2.45, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(NC(=O)N3CC(C)Sc4ccccc43)cc2)c1
InChIKey: STRRRVFKKDSPJC-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 447.56, ALogP 5.16, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3
InChIKey: LIXOJFAINHFJCS-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 412.47, ALogP 2.55, HBA 8, HBD 1, PSA 103.18, QED 0.65
Compound (SMILES): O=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1CCCN1CCOCC1
InChIKey: MJBMPOMPBUWBMX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.45, ALogP 3.11, HBA 7, HBD 0, PSA 106.13, QED 0.41
Compound (SMILES): Cc1ccc(S[C@@H](CCN2CC[C@H](NC(=O)OCc3ccccc3)CCC2=O)c2ccccc2)cc1
InChIKey: SHMIABHETLDCAI-IAPPQJPRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.68, ALogP 6.53, HBA 4, HBD 1, PSA 58.64, QED 0.34
Compound (SMILES): COc1ccc(N(C)C(=O)NCc2noc3ccc(C)cc23)c(OC)c1
InChIKey: BRZLETHRJHZFJY-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 355.39, ALogP 3.5, HBA 5, HBD 1, PSA 76.83, QED 0.76
Compound (SMILES): O=C(NCC(c1cccs1)S(=O)(=O)c1cccs1)c1ccc(C(F)(F)F)cc1
InChIKey: JYWXDRGKPAUGBN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.51, ALogP 4.77, HBA 5, HBD 1, PSA 63.24, QED 0.59
Compound (SMILES): CCOc1c(Cl)cc(/C=C/C(=O)N(CC)CC(=O)NCc2cccs2)cc1OC
InChIKey: ZLCCCJGQCNNENK-CMDGGOBGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.96, ALogP 3.99, HBA 5, HBD 1, PSA 67.87, QED 0.57
Compound (SMILES): Cc1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1
InChIKey: WXBYZDWXBSJUEG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.15, ALogP 4.49, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)c(F)c3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: SCGYOPDHHRWYDA-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 506.51, ALogP 4.73, HBA 6, HBD 1, PSA 86.63, QED 0.35
Compound (SMILES): CN(C)CC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: XUBJEDZHBUPBKL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.15, ALogP 4.24, HBA 3, HBD 1, PSA 28.4, QED 0.68
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: DWZYBOFTJFBEIY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.87, ALogP 3.16, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CCC1C(=O)C[C@H]2CCN3C(=O)CCCC1C23
InChIKey: BSRDYCVTHYSZET-NJQQVTKISA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 235.33, ALogP 2, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc12
InChIKey: HWHSHYIDCHODQE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.34, ALogP 6.77, HBA 3, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1
InChIKey: ACKFVQRPULGKOK-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 381.43, ALogP 4.92, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): Cc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(C)(=O)=O
InChIKey: CPYOABSJEGRREV-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 386.5, ALogP 4.02, HBA 6, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)c1
InChIKey: OTLAEHMZUDPVSB-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 440.5, ALogP 3.94, HBA 7, HBD 1, PSA 88.02, QED 0.57
Compound (SMILES): Clc1ccc(C(c2ccccc2)c2c[nH]c3ccccc23)s1
InChIKey: IDLSNKAOIRVGDR-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 323.85, ALogP 6.06, HBA 1, HBD 1, PSA 15.79, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(c3nc4ccccc4n4c(C)nnc34)CC2)cc1
InChIKey: HKJQKJYCIJOQDQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.45, ALogP 2.92, HBA 7, HBD 0, PSA 58.79, QED 0.55
Compound (SMILES): CCCCCCCN1C(N(C)C)=NC[C@@H]1Cc1ccccc1
InChIKey: KKKFHDJXPHSSGO-SFHVURJKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.48, ALogP 3.8, HBA 3, HBD 0, PSA 18.84, QED 0.68
Compound (SMILES): O=C(CN1CCc2ccccc2C1)Nc1ccccc1C(F)(F)F.O=C(O)C(=O)O
InChIKey: CXIKNABEQOCOTQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.34, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: XYGJNDTUZAIZHN-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 467.51, ALogP 2.99, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CCCCC2)cc1
InChIKey: IPDSTPSTHDVIDQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.48, ALogP 4.61, HBA 5, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): Cc1ccsc1C(=O)N(C)CC(=O)Nc1ccccc1Br
InChIKey: GFOLTDJONSXWMD-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 367.27, ALogP 3.53, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): COc1cccc(-c2csc3nnc(SCC(=O)c4ccc(NC(C)=O)cc4)n23)c1
InChIKey: BVCIFDQVYLSSQK-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 4896 nM (pChEMBL 5.309999942779541)
Descriptors: MW 438.53, ALogP 4.4, HBA 8, HBD 1, PSA 85.59, QED 0.34
Compound (SMILES): COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2C1CCN(Cc2ccccc2)C1
InChIKey: LNTNRHUSWAHDTG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.57, ALogP 4.31, HBA 7, HBD 1, PSA 68.1, QED 0.41
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2C)CC1
InChIKey: VJVNKIIELOBCIZ-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 381.48, ALogP 3.16, HBA 5, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1F
InChIKey: JIWNNAGBAQGYIN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.49, ALogP 2.04, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): CN(C(=O)CSc1nc(-c2ccccc2)no1)c1ccc(F)cc1
InChIKey: OOQFRAHICPKOGA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 343.38, ALogP 3.63, HBA 5, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1OCC
InChIKey: UCVXZTHRSYDFOB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 382.46, ALogP 4.04, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1
InChIKey: BJRLKXCYZQNSPM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.35, ALogP 1.8, HBA 5, HBD 1, PSA 73.1, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)N1CCc2c(sc3c2CCCC3)C1c1ccccc1
InChIKey: XGSHHALEGBUFPV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.56, ALogP 5.48, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): COC(=O)CCc1ccccc1S(=O)(=O)N(CCC(=O)OC)Cc1ccccc1
InChIKey: XTSCRXSHVPKHLS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 419.5, ALogP 2.55, HBA 6, HBD 0, PSA 89.98, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21
InChIKey: CNFKOZVGSCAEFA-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 503.41, ALogP 5.57, HBA 5, HBD 1, PSA 77.4, QED 0.36
Compound (SMILES): Cc1cc(C)c(Nc2nc3ccccc3n3c(C)nnc23)c(C)c1
InChIKey: DDKJPCCIYIZNIC-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 317.4, ALogP 4.25, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1C
InChIKey: QMSCRLJCFALMIS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.62, ALogP 1.92, HBA 5, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3[S+]([O-])c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc32)c1
InChIKey: QMIYEZRIFBDIIP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 567.69, ALogP 5.73, HBA 4, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)nc2c1
InChIKey: ASFZWFXPCQYWQA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.87, ALogP 6.08, HBA 4, HBD 1, PSA 55.13, QED 0.47
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2cc3cccc4c3n2CC(C)S4)c1
InChIKey: GJVUKVKVCFKIEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.51, ALogP 4.13, HBA 5, HBD 1, PSA 52.49, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c1
InChIKey: YSJJBHHKACYUHD-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 345.45, ALogP 5.11, HBA 1, HBD 2, PSA 48.13, QED 0.67
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: QDUDKTFARZOFOK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.04, ALogP 3.54, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): Cc1occc1CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: ONVZMCUWBPPGDN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 2725 nM (pChEMBL 5.570000171661377)
Descriptors: MW 359.39, ALogP 4.54, HBA 6, HBD 1, PSA 69.41, QED 0.58
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXZBMPWDPOLZGW-HITVVWEBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 837.06, ALogP 2.21, HBA 17, HBD 5, PSA 216.89, QED 0.08
Compound (SMILES): COc1ccc(OC)c(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)c1
InChIKey: OEVFDXFWIJXHFK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.44, ALogP 3.12, HBA 6, HBD 1, PSA 73.97, QED 0.5
Compound (SMILES): COc1cc(N2C(=O)CSC23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)cc(OC)c1OC
InChIKey: FAPMMMVOUIIFAV-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 490.58, ALogP 4.5, HBA 6, HBD 0, PSA 68.31, QED 0.51
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CCN(C)C2
InChIKey: FPRNGUIEOQHBRE-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.66, ALogP 3.73, HBA 7, HBD 1, PSA 96.02, QED 0.6
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Nc3ccccc3)nc21
InChIKey: YRCOSBMXMACOQI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.43, ALogP 3.57, HBA 8, HBD 1, PSA 96.49, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: VYWHBMQJEHCMMO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 496.59, ALogP 3.32, HBA 6, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)C(C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JIJQRBWJNKPMEO-GZZGFRTHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 809.95, ALogP 4.5, HBA 14, HBD 6, PSA 207.79, QED 0.14
Compound (SMILES): Cc1cc(OCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(C)cc(=O)oc2c1
InChIKey: HDQVWCJLRKWFKH-SJORKVTESA-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 420.47, ALogP 2.6, HBA 6, HBD 0, PSA 81.75, QED 0.61
Compound (SMILES): CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N\c3ccc(OC)cc3)S2)c1
InChIKey: BGOUJHKTLDWGDB-XTQSDGFTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.5, ALogP 3.68, HBA 6, HBD 1, PSA 80.23, QED 0.78
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2nc3ccccc3n(C)c2=O)c1
InChIKey: OSPCICDVPVCDSI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.34, ALogP 2.39, HBA 5, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1
InChIKey: SIVNUUNOTWPMNY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.57, ALogP 3.79, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN(C)CCCC)ccc2c1=O
InChIKey: MHVJKQLONBHTFY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.51, ALogP 2.34, HBA 5, HBD 2, PSA 87.2, QED 0.58
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIKey: IYCWKTNOPGKNJC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.38, ALogP 2.31, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): CCc1ccc(CN(Cc2ccco2)C(=O)c2ccc(OC)cc2)cc1
InChIKey: OCFWEOLIPFNBNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.43, ALogP 4.69, HBA 3, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(CSCc3ccc(C)cc3)o2)cc1
InChIKey: ZAUOQGJEOMYFLU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 365.5, ALogP 5.26, HBA 3, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)c1
InChIKey: FBBJOLDHLGYGNW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 380.51, ALogP 5.63, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2cccs2)cc1
InChIKey: IEJRWSFAVHTXKX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.46, ALogP 4.94, HBA 5, HBD 2, PSA 80.57, QED 0.48
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: NMZLQFGKAZBGQT-NRFANRHFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.43, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2Cl)c(=O)c2sc3ccccc3c21)NC1CCCC1
InChIKey: JQYURPUALJBHMZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.95, ALogP 4.08, HBA 6, HBD 1, PSA 73.1, QED 0.51
Compound (SMILES): O=C(c1cc2c(Cl)nc3ccccc3c2s1)N1CCCCC1
InChIKey: QZDMOPHARRARID-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.84, ALogP 4.73, HBA 3, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)c1cccs1
InChIKey: MWMKAANHIJJXDL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.96, ALogP 5.85, HBA 4, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3(=O)=O)ccc1Br
InChIKey: CWWUFOFCZGVUDA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 595.9, ALogP 6.66, HBA 4, HBD 1, PSA 83.55, QED 0.29
Compound (SMILES): COc1ccccc1-c1nccc(NCc2ccccc2)n1
InChIKey: XAWWXMQSQCFGNM-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78