lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(Nc2cnc(/C=C/c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cn2)cc(N2CCNCC2)n1.O=C(O)C(F)(F)F
InChIKey: HZOXBVPYVSOPDG-HRNDJLQDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 574.61, ALogP 5.48, HBA 8, HBD 3, PSA 107.96, QED 0.27
Compound (SMILES): COc1cccc(Nc2sc(C(=O)c3ccc4c(c3)OCO4)c(N)c2S(=O)(=O)c2ccccc2)c1
InChIKey: SXJRZSZNQYSXLC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 508.58, ALogP 4.88, HBA 9, HBD 2, PSA 116.95, QED 0.34
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1
InChIKey: KQEXEFNKRDFKJG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.43, ALogP 4.61, HBA 6, HBD 1, PSA 81.43, QED 0.48
Compound (SMILES): CCOc1ccc(CCNC(=O)CCc2cn(Cc3ccccc3F)c3ccccc23)cc1OCC
InChIKey: JAKATJCQTZWKKW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.6, ALogP 5.92, HBA 4, HBD 1, PSA 52.49, QED 0.27
Compound (SMILES): COc1cc(C2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc(OC)c1OC
InChIKey: BLNVLDNCBZRFJR-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 463.53, ALogP 4.93, HBA 6, HBD 1, PSA 86.85, QED 0.5
Compound (SMILES): N#Cc1ccccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: SZSFVMMEGNGHQF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.42, ALogP 2.16, HBA 5, HBD 0, PSA 79.63, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCn3ncn4c(cc5occc54)c3=O)CC2)c1C
InChIKey: QDZKODXHEKQZCM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.51, ALogP 2.99, HBA 7, HBD 0, PSA 75.99, QED 0.48
Compound (SMILES): Cc1ccc2c(C(=O)CN3CC(C)CC(C)C3)c(C)[nH]c2c1
InChIKey: GCGMLBYPUYKAJU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.43, ALogP 3.95, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): Cn1ccc2cc(-c3ccc4ncnc(NCc5cccs5)c4c3)ccc21
InChIKey: CYPORQUKMUAFNK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.48, ALogP 5.46, HBA 5, HBD 1, PSA 42.74, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cn(CC(=O)NCc2ccc(OC)cc2)cc1S(=O)(=O)NC
InChIKey: YWGQPNRHXOZMCB-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 430.51, ALogP -0.37, HBA 7, HBD 3, PSA 135.6, QED 0.5
Compound (SMILES): CN(C)C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccco1
InChIKey: RFKJCYBGTFITTB-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 413.5, ALogP 3.11, HBA 5, HBD 2, PSA 91.65, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: ZIIUUSVHCHPIQD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nccn1C
InChIKey: XJLSRMWOYNTJGB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 261.35, ALogP 2.46, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CN(C)c1ncc2ncc(=O)n(CCc3ccccc3)c2n1
InChIKey: JWXNMZDAMLZWBS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 1.5, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: RKLRKJOMVYHSRQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.53, ALogP 2.87, HBA 8, HBD 0, PSA 82.37, QED 0.42
Compound (SMILES): CCc1cnc2c(c1SCC(=O)Nc1ccc(OC)c(OC)c1)c(=O)n(C)c(=O)n2C
InChIKey: DDQFDWGKOIWYLA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.51, ALogP 1.94, HBA 9, HBD 1, PSA 104.45, QED 0.56
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: APTMCADXPSHLDF-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 384.82, ALogP 3.79, HBA 4, HBD 0, PSA 66.9, QED 0.69
Compound (SMILES): O=C(NC1CCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O
InChIKey: KGMUUGNWSHQKKS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.48, ALogP 4.02, HBA 4, HBD 3, PSA 108.13, QED 0.51
Compound (SMILES): CC1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.Cl
InChIKey: RYQYCGTZCULATE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.36, ALogP 3.68, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): Cc1ccc(CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FVDLARGTUYXFDV-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 425.53, ALogP 5.68, HBA 6, HBD 0, PSA 73.31, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)CSC23C(=O)N(CC(=O)Nc2ccccc2F)c2ccccc23)cc1
InChIKey: TXFOLNBIOFGLLZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 477.52, ALogP 3.75, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)c(=N)n3C(C)C)c(=O)n2c1
InChIKey: IGEGQMRYOQZWLH-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 395.46, ALogP 1.93, HBA 7, HBD 2, PSA 101.48, QED 0.66
Compound (SMILES): Cc1cc(O)c(C(c2cccc(F)c2)N2CCN(c3ccccc3)CC2)c(=O)n1Cc1ccco1
InChIKey: IFPDQDQOWSFWFJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.55, ALogP 4.55, HBA 6, HBD 1, PSA 61.85, QED 0.45
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: FTKBPJRLKMTGBE-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 474.56, ALogP 4.4, HBA 5, HBD 2, PSA 118.57, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CC1
InChIKey: WBEMKHFHYOVQJR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 451.59, ALogP 4.48, HBA 3, HBD 2, PSA 82.27, QED 0.57
Compound (SMILES): O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIKey: GAAXKTYJKWKHON-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 474.38, ALogP 3.39, HBA 4, HBD 0, PSA 62.62, QED 0.58
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: WLPGRRQOQBAAJY-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 368.84, ALogP 2.65, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): CC(C)Oc1ccc(-c2[nH]c3c(C#N)cnn3c2NC2CCCCC2)cc1
InChIKey: NDIIEWBWRLCUIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.47, ALogP 4.73, HBA 5, HBD 2, PSA 78.14, QED 0.69
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c1
InChIKey: WIUGVRPLAFXFQQ-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 456.61, ALogP 2.57, HBA 6, HBD 0, PSA 83.99, QED 0.71
Compound (SMILES): CN1CCSc2ccc(C(=O)NCc3ccccc3)cc21
InChIKey: PQAPEFVLRNMICK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.41, ALogP 3.16, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC2=O)cc1[N+](=O)[O-]
InChIKey: VRYJOHXTJHQMJN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 9291 nM (pChEMBL 5.03000020980835)
Descriptors: MW 431.45, ALogP 0.29, HBA 9, HBD 1, PSA 152.99, QED 0.26
Compound (SMILES): COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccccc3)c2cc1OC
InChIKey: OGWCIZLMAQCPAQ-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 443.5, ALogP 4.27, HBA 6, HBD 2, PSA 81.59, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)C(C)OC(=O)c2[nH]nc3ccccc23)cc1
InChIKey: QXLFRZCYGGQSEN-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 323.35, ALogP 3.06, HBA 4, HBD 2, PSA 84.08, QED 0.72
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)n1c2ccccc2c2ccccc21
InChIKey: KRSWBJXPWZXCPK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 6624 nM (pChEMBL 5.179999828338623)
Descriptors: MW 339.32, ALogP 5.5, HBA 2, HBD 0, PSA 22, QED 0.45
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1
InChIKey: DHZXLQCFZZJLOM-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 413.5, ALogP 3.13, HBA 8, HBD 1, PSA 85.42, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1
InChIKey: JSPYZVDZOUHSNP-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 414.46, ALogP 1.87, HBA 6, HBD 1, PSA 86.33, QED 0.71
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3n(CC(=O)Nc3cccc(F)c3)c2=O)cc1
InChIKey: WQGHYKQWYIUDNQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 571.01, ALogP 4.82, HBA 6, HBD 2, PSA 102.2, QED 0.29
Compound (SMILES): COc1ccc(-c2[nH]c3c(C#N)cnn3c2NC2CCCC2)c(OC)c1
InChIKey: LEPSISRZHPYMPF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 3.57, HBA 6, HBD 2, PSA 87.37, QED 0.73
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)NCc3cccc(C)c3)cc2)C1=O
InChIKey: ZJGROSRHKNARJM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 488.61, ALogP 4.65, HBA 4, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): CCOC(=O)C1CCN(C(c2ccc(C)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: KVHOVZDBEIXZAJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 3.18, HBA 7, HBD 1, PSA 81, QED 0.63
Compound (SMILES): COCCn1c(=O)c(-c2cccc(Cl)c2)nc2cncnc21
InChIKey: PSRLNJNYMHEUTK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.75, ALogP 2.15, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1)c1ccccc1
InChIKey: BMJWWBOBYMWJGS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.53, ALogP 4.24, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)nnn2C1CCCC1
InChIKey: ZWYQKQALRWDCTI-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 374.37, ALogP 4.82, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CCC(C)[C@H]1CNCCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FUXHOSSLOMXVJP-PVQCJRHBSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.39, ALogP 4.59, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1
InChIKey: YSOWTVJOWZDIEV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.89, ALogP 2.13, HBA 6, HBD 2, PSA 121.88, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)c1C
InChIKey: FUQRQIQYWGSTNV-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 384.48, ALogP 4.3, HBA 3, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): CCCCCOc1ccc(C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIKey: MAEVLUHQNGJMHR-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 415.56, ALogP 4.09, HBA 4, HBD 0, PSA 63.68, QED 0.58
Compound (SMILES): COc1cccc(CN2c3ccccc3-c3nc(SCC(=O)Nc4ccccc4Cl)ncc3S2(=O)=O)c1
InChIKey: QDVYQKUZTHSCIH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 553.07, ALogP 5.25, HBA 7, HBD 1, PSA 101.49, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)c(C)c1
InChIKey: SAAQVIBSOJHGNO-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 368.46, ALogP 2.99, HBA 6, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): COC(=O)c1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1
InChIKey: CRJCOGGCBMBTJO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.34, ALogP 3.03, HBA 7, HBD 2, PSA 89.03, QED 0.8
Compound (SMILES): CNc1snc(C)c1C(=O)OCC(=O)c1cc(F)ccc1OC
InChIKey: XIWMFVUSKVPAFS-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 338.36, ALogP 2.68, HBA 7, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: JQXLEDSNLUQNGL-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 388.28, ALogP 2.33, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)cc1
InChIKey: UAMLDZXTGDLMFP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 543.51, ALogP 6.28, HBA 3, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): Cc1ccc(Cn2c(C(=O)O)c(CNCc3ccccc3Cl)c3ccc(C)cc32)cc1
InChIKey: YQBORUZLJSIQLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.95, ALogP 5.95, HBA 3, HBD 2, PSA 54.26, QED 0.38
Compound (SMILES): COc1cccc(CSc2nc(-c3ccccc3OC)nc3c2Cc2c(CO)cnc(C)c2O3)c1
InChIKey: SRTSMWZUMHVERX-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 487.58, ALogP 5.35, HBA 8, HBD 1, PSA 86.59, QED 0.24
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccccc1Br
InChIKey: KMWKKXZVAXKGLR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 481.42, ALogP 4.98, HBA 5, HBD 1, PSA 51.85, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIKey: RJCGIJCDJYXEAU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.61, ALogP 2.65, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](CO)NC(C)=O
InChIKey: BLTCBVOJNNKFKC-JYFPHDFCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 341.54, ALogP 4.1, HBA 3, HBD 3, PSA 69.56, QED 0.29
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)c(CNc3ccc(CC)cc3)cc3cc4c(cc32)OCO4)cc1
InChIKey: ISVDBAKYSPGOSN-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.57, ALogP 4.94, HBA 7, HBD 2, PSA 90.82, QED 0.34
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C(C)C)CC1
InChIKey: FEFXTOZCHYSOSN-SFTDATJTSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.58, ALogP 2.19, HBA 4, HBD 3, PSA 104.53, QED 0.54
Compound (SMILES): CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3F)c2)nn1
InChIKey: MNDGWXVSRPNSML-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 391.4, ALogP 3.62, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): COc1cccc(CNC(=O)Cn2nc(N3CCN(c4ccccc4OC)CC3)ccc2=O)c1
InChIKey: KLXFOTOUPKTEIV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.54, ALogP 1.9, HBA 8, HBD 1, PSA 88.93, QED 0.55
Compound (SMILES): COC(=O)C1CN(C(=O)C(C)Oc2ccc(F)cc2)c2ccccc2O1
InChIKey: BBLURHCZRASRGZ-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 359.35, ALogP 2.56, HBA 5, HBD 0, PSA 65.07, QED 0.79
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)c1
InChIKey: RUIJPWNGWFSZPJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.55, ALogP 3.51, HBA 7, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): C=Cc1ccc(CSc2nc(-c3ccc(Cl)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: LMWNMDKAVBOUOF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.01, ALogP 6.62, HBA 6, HBD 1, PSA 68.13, QED 0.21
Compound (SMILES): C=C(C)CSc1nc2sc3c(c2c(=O)n1CCCC)CCCC3
InChIKey: FCSZKPARJOWWOY-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 348.54, ALogP 4.81, HBA 5, HBD 0, PSA 34.89, QED 0.43
Compound (SMILES): OCC1O[C@H](OC2C(CO)O[C@@](O)(CO)C2O)C(O)C(O)C1O
InChIKey: JCQLYHFGKNRPGE-UBXZEYHPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)N1CCN(C)c2ncccc21
InChIKey: QHKABRUEISRRBZ-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 316.79, ALogP 3.53, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCN1C(=O)c2ccccc2Sc2ncccc21
InChIKey: QGRLQASYMFNVLV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.92, ALogP 4.88, HBA 5, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: IMEGSIOFZJMERB-BHPVCACXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 654.67, ALogP -0.01, HBA 15, HBD 2, PSA 213.86, QED 0.16
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCOCC1
InChIKey: HATATQYFARMXDW-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 483.55, ALogP 1.15, HBA 11, HBD 2, PSA 141.13, QED 0.37
Compound (SMILES): C[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1
InChIKey: PRGUKBHWXDSOSK-LVJWJHQMSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.48, ALogP 1.5, HBA 5, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)cc1
InChIKey: FQVQXCULRMYGGD-NTCAYCPXSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 379.46, ALogP 3.56, HBA 4, HBD 1, PSA 64.63, QED 0.28
Compound (SMILES): NC(=O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21
InChIKey: RYYHTLYYULYBHQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 312.29, ALogP -0.12, HBA 5, HBD 3, PSA 123.29, QED 0.54
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3oc(C)c(C(=O)Nc4ccc(C)cc4C)c23)CC1
InChIKey: SUQACZLWZGNFLR-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 421.54, ALogP 4.45, HBA 5, HBD 2, PSA 68.95, QED 0.64