lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3Br)n(Cc3ccccc3)cc2n(C)c1=O
InChIKey: QPJPJVYWPMDBDB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.3, ALogP 3.52, HBA 5, HBD 0, PSA 48.93, QED 0.51
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C(=O)N3CCN(c4ccccc4F)CC3)c(C)oc2n1
InChIKey: HPCSYSGMLSQZMV-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 439.49, ALogP 2.78, HBA 7, HBD 0, PSA 74.94, QED 0.62
Compound (SMILES): CCC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1
InChIKey: DXZBIWDYINQJBO-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 432.55, ALogP 5.24, HBA 4, HBD 2, PSA 81.42, QED 0.59
Compound (SMILES): Cc1cc2c(c(=O)o1)[C@H]1O[C@](c3ccsc3)(Cc3ccccc31)O2
InChIKey: PMRWUAAWLAFMNE-HKUYNNGSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.38, ALogP 3.92, HBA 5, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): c1ccc(-c2cc(-c3nnc4sc(-c5ccccn5)nn34)[nH]n2)cc1
InChIKey: FFRMHKPQCBNARL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.39, ALogP 3.3, HBA 7, HBD 1, PSA 84.65, QED 0.54
Compound (SMILES): CCc1c(C)sc2c1CCN(C(=O)Nc1ccccc1C(F)(F)F)C2c1ccccc1
InChIKey: PSVVCZLVSPZYCW-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 444.52, ALogP 6.82, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): Cl.Oc1ncnc2c1N1CCC2CC1
InChIKey: SGHASRHRRPOPEK-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 177.21, ALogP 0.88, HBA 4, HBD 1, PSA 49.25, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC2=CC(c3cccc(F)c3)N(c3cc(C)cc(C)c3)C2=O)c1
InChIKey: WTFMVOCITYXSMI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.5, ALogP 6.14, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)N2CCc3ccccc3C2)c1C
InChIKey: JVXKIEQCEPIDGY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.37, ALogP 3.89, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCCC2)c1
InChIKey: UZKWEZDKXJDVTK-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 483.59, ALogP 4.05, HBA 6, HBD 2, PSA 100.88, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)c2sc(C)nc2C)c1
InChIKey: LBXRLDNJEWDRBC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.34, ALogP 3.32, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1ccc(Br)cc1
InChIKey: YBQUYQZDXDFJJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 500.42, ALogP 5.01, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): COC(=O)c1ccc(NC(S)=NCc2ccco2)cc1
InChIKey: OOMIHNAETUSJKF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.34, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.39
Compound (SMILES): Cc1sc2ncnc(NCC3(N4CCOCC4)CCCCC3)c2c1C
InChIKey: UPRSPGFGKCPQMK-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 360.53, ALogP 3.76, HBA 6, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): Cc1noc(C)c1-c1nnc(-c2ccc(OC(F)(F)F)cc2)o1
InChIKey: LTESKXTWMPFRBS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.25, ALogP 3.91, HBA 6, HBD 0, PSA 74.18, QED 0.73
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccn1
InChIKey: DSWFWEDREFNQFH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.38, ALogP 1.92, HBA 7, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): Cc1nnc(SCC(=O)NNC(=O)c2ccco2)s1
InChIKey: YOULORUNGPAQAB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.35, ALogP 0.99, HBA 7, HBD 2, PSA 97.12, QED 0.65
Compound (SMILES): COc1ccccc1CN1CCC(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: WZZNCJCYVMHQNE-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 622.21, ALogP 6.29, HBA 7, HBD 1, PSA 88.93, QED 0.32
Compound (SMILES): NNC(=O)CNc1cccc(Cl)c1
InChIKey: FYMBCHMGTUSFSN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 199.64, ALogP 0.74, HBA 3, HBD 3, PSA 67.15, QED 0.38
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)CC1CC2CCC1C2
InChIKey: YLUYBUOEYZWYAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.47, ALogP 3.49, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)c1cnccn1
InChIKey: AEBUQSFRBBMHIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.27, ALogP 1.42, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Cc1cccc(Cn2c(N3CCc4ccccc4C3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIKey: KBGFOUUTEVTSFP-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 401.47, ALogP 2.34, HBA 6, HBD 1, PSA 75.92, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC
InChIKey: SIESRPNEZPNRGY-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 378.45, ALogP 2.27, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChIKey: LCEKUHFBUFUSSY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CCc1ccc(NC(=O)C(=O)NNC(=O)c2cccc(OC)c2)cc1
InChIKey: WJEWXOGIOJZALY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.37, ALogP 1.66, HBA 4, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): CCc1ccc(CNC(=O)CN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc1
InChIKey: LIYHSNNREZEDJI-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 441.54, ALogP 3.66, HBA 5, HBD 1, PSA 72.16, QED 0.5
Compound (SMILES): Cc1nc(N2CCCC2)c2c(C(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)oc2n1
InChIKey: ABQIIWYHYMDFPQ-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 433.56, ALogP 4.02, HBA 6, HBD 0, PSA 65.71, QED 0.62
Compound (SMILES): COc1c(/C=C2\SC(Nc3ccccc3Cl)=NC2=O)cccc1[N+](=O)[O-]
InChIKey: AJZSDZUZDNNHMY-ZROIWOOFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.82, ALogP 4.34, HBA 6, HBD 1, PSA 93.83, QED 0.47
Compound (SMILES): N#Cc1c(SCC(=O)Nc2cccc(F)c2)sc2c(O)cc(O)nc12
InChIKey: SCXHSEMHSCHTCR-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7255 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.41, ALogP 3.45, HBA 7, HBD 3, PSA 106.24, QED 0.6
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1cc(Cl)sc1Cl
InChIKey: RCZXMBSBNUDGBH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.19, ALogP 4.36, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CC(C)CC(CCc1ccccc1)OS(N)(=O)=O
InChIKey: SOZAADLEARLROE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 271.38, ALogP 2.25, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4ccc(N(C)C)nc4)ccc3n2C)c1
InChIKey: PPQMXRCXSQDNTH-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 469.61, ALogP 6.72, HBA 6, HBD 0, PSA 39.52, QED 0.28
Compound (SMILES): Cc1cc(C)c2c(CC(=O)O)coc2c1
InChIKey: AQIAZHNIQWVFEH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 204.22, ALogP 2.68, HBA 2, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): Cc1cc(F)ccc1NC(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1
InChIKey: CMDLYPVARUUYGW-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 471.54, ALogP 4.6, HBA 5, HBD 1, PSA 72.16, QED 0.46
Compound (SMILES): O=C(NN=C1c2ccccc2-c2ccccc21)c1cccc(Br)c1
InChIKey: IXDPBJGHJPDOSH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.24, ALogP 4.61, HBA 2, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): CN(C)CCO[C@](C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O
InChIKey: KBAUFVUYFNWQFM-UNTBIKODSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CCC(=O)Nc1ccc2nc(C3CC3)n(Cc3ccc(C(C)(C)C)cc3)c(=O)c2c1
InChIKey: QSGKZMFKHNMPAI-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.53, ALogP 4.97, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): CCc1ccccc1N=C(S)NCc1ccc2c(c1)OCO2
InChIKey: IYJRNFZYWPULCC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.41, ALogP 3.68, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): COC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIKey: UDMXZWVUSRJKTQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.28, ALogP 0.29, HBA 5, HBD 1, PSA 77.4, QED 0.81
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)c1ccco1
InChIKey: AJUQHYOZKXDPDW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.38, ALogP 3.82, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1ccc(CN2CCN(c3ncccn3)CC2)c(C)c1
InChIKey: NHJTYNGUMBPGMT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.39, ALogP 2.42, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(Nc1ccc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1
InChIKey: IRYBNLAMRAVMCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 515.98, ALogP 5.21, HBA 5, HBD 1, PSA 107, QED 0.31
Compound (SMILES): COc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccco3)sc2c1
InChIKey: GLYPFTQYSLIROL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 365.41, ALogP 4.14, HBA 6, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): Cc1ccc2c(C(=O)CN3CCN(C(=O)c4ccco4)CC3)c(C)[nH]c2c1
InChIKey: VMGUWRHRHRBXFE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.43, ALogP 3.02, HBA 4, HBD 1, PSA 69.55, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2csc(NNC(=O)c3ccccc3)n2)cc1
InChIKey: MIFZEZUARUVDOS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.38, ALogP 3.44, HBA 5, HBD 2, PSA 77.81, QED 0.72
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N1CCOCC1
InChIKey: OPGUQMYEFFLZDT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.73, ALogP 1.97, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3c4ccccc4n(C)c3c2=O)cc1Cl
InChIKey: MUDOPRRLPBOPDB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 596.01, ALogP 5.52, HBA 7, HBD 0, PSA 72.6, QED 0.27
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)c(-c3ccccc3NC(C)=O)nc3ccccc32)cc1
InChIKey: KRCUQUOLGYPYPS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.5, ALogP 4.22, HBA 5, HBD 2, PSA 93.09, QED 0.47
Compound (SMILES): Cc1nc2ccc(NC(=O)Cc3cccs3)cc2s1
InChIKey: AQTUEXMFJLRPJY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.4, ALogP 3.85, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NC(=O)CCC(=O)NCCc1ccccc1
InChIKey: SRUZSXLNJZJWST-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.47, ALogP 2.89, HBA 6, HBD 2, PSA 94.48, QED 0.58
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: FHDXMTSCPYVEGK-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 341.37, ALogP 3.89, HBA 4, HBD 2, PSA 101.34, QED 0.61
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(F)cc1
InChIKey: GDICQUAOBYADLR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.43, ALogP 4, HBA 5, HBD 1, PSA 63.47, QED 0.59
Compound (SMILES): CCCCNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccccc1)N2
InChIKey: FUPYVWBFPLDBKE-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 366.39, ALogP 4.07, HBA 4, HBD 2, PSA 58.95, QED 0.78
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)s2)cc1
InChIKey: NSHPRIPYZBSEOB-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 444.54, ALogP 2.59, HBA 10, HBD 3, PSA 135.76, QED 0.36
Compound (SMILES): CN(c1cc(=O)n2ccccc2n1)C1CCCCC1
InChIKey: NJTWEHPQGCLKNV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 257.34, ALogP 2.46, HBA 4, HBD 0, PSA 37.61, QED 0.83
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc(Cl)sc2Cl)c1
InChIKey: XTRDCTBWBMXGNG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.21, ALogP 4.92, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(NCC(=O)Nc2ccc(Cl)cc2C)c(OC)c1
InChIKey: DRJCPUPFBNTNHD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.8, ALogP 3.72, HBA 4, HBD 2, PSA 59.59, QED 0.84
Compound (SMILES): Cc1nnc(SCc2ccc(CC(=O)O)cc2)o1
InChIKey: IALVOJZUNHAXRX-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 264.31, ALogP 2.3, HBA 5, HBD 1, PSA 76.22, QED 0.83
Compound (SMILES): COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)cc2)C1=O
InChIKey: CWPSDWMWZYKAEL-YRNVUSSQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.28, ALogP 0.76, HBA 5, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)c(C)c1
InChIKey: VPVXHGWXBSKAHQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.48, ALogP 4.45, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(OC)ccc4o3)ccc2C)cc1[N+](=O)[O-]
InChIKey: LGGXXJPUZXJZLQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.45, ALogP 5.37, HBA 7, HBD 1, PSA 116.73, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C(=O)OCc2nnc(-c3ccccc3)o2)C(C)C)cc1
InChIKey: BUWRVHNOVUUTCN-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 3.54, HBA 6, HBD 1, PSA 94.32, QED 0.62
Compound (SMILES): COc1ccc(CN2CCCCC2c2cccnc2)cc1C
InChIKey: YUCKKKDGPHKCED-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.41, ALogP 4.13, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): CC(C)NC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1
InChIKey: RFXNROYYAYENQF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.49, ALogP 5.16, HBA 2, HBD 1, PSA 34.03, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2
InChIKey: XVEVDHLFOWRVDL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.48, ALogP 4.62, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCOC(=O)CN1C(=O)C(CC)Oc2ccc(Cl)cc21
InChIKey: CWXDZGLGGZBIGU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.74, ALogP 2.41, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ccccc1OC(F)F
InChIKey: KDGBOTUDKNDXRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 296.25, ALogP 4.07, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: VFKQMGPVDFJQPD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.6, ALogP 1.79, HBA 7, HBD 1, PSA 112.25, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: KZWMXWSVJZBGSQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.51, ALogP 5.26, HBA 4, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): Br.Cc1nn(CCc2nc(-c3ccco3)cs2)c2nc(O)cc(C(F)(F)F)c12
InChIKey: FVQTZKHNLRBLPR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.38, ALogP 4.42, HBA 7, HBD 1, PSA 76.97, QED 0.55
Compound (SMILES): O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: RYYRMSBXOHNUIN-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 435.26, ALogP 3.55, HBA 5, HBD 1, PSA 92.78, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIKey: XWDUZDPXUIZELS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.36, ALogP 4.32, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCN1CCN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])CC1
InChIKey: LKIYWMUONIKDLS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 1.85, HBA 8, HBD 2, PSA 113.45, QED 0.62
Compound (SMILES): COc1ccc(Sc2nc(-c3ccccn3)ncc2OC)cc1
InChIKey: KQIHSDIGUBVIJR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 0, PSA 57.13, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21
InChIKey: CUILVPGDLGSLFT-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 300.79, ALogP 4.54, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCc2ccccc2)c(C)o1
InChIKey: QDWHPYSFZMEWHZ-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 426.54, ALogP 3.62, HBA 5, HBD 1, PSA 89.27, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)/C=C/c1ccccc1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: UIKXKQXDWDFLJL-DTQAZKPQSA-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 456.56, ALogP 2.6, HBA 5, HBD 1, PSA 92.78, QED 0.59
Compound (SMILES): Cc1[nH]c2ccc(C(=O)N3CCCCC3)cc2c1C
InChIKey: FCWKZFNVSZPWGE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.35, ALogP 3.41, HBA 1, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COc1ccccc1
InChIKey: SWAFHENUJXWEAO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.32, ALogP 1.86, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): CCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: XTGHWTARDFLBOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.47, ALogP 1.49, HBA 6, HBD 2, PSA 108.83, QED 0.72
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3o2)cc1
InChIKey: PNDNGWKKJVHRBR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.39, ALogP 3.66, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): Oc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
InChIKey: DVVPDZMOHQSTLB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.39, ALogP 4.05, HBA 6, HBD 2, PSA 68.02, QED 0.58