lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: UFUOJZZEQPTJAU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.33, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1cccc(F)c1
InChIKey: LZKHEJSKICFFAJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.59, ALogP 5.76, HBA 5, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): Cc1ccc(OCC(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1C
InChIKey: RZTQULUQWOTGLJ-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 427.53, ALogP 3.94, HBA 8, HBD 0, PSA 82.79, QED 0.55
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(Cc2cccs2)c1=O
InChIKey: CXYIIIVMKSSYEB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.42, ALogP 3.35, HBA 7, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): COc1cc(SC)ccc1C(=O)NNC(=O)c1cc(C)oc1C
InChIKey: XPUWTFPSOXLEBO-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 334.4, ALogP 2.7, HBA 5, HBD 2, PSA 80.57, QED 0.66
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccccc4C)nnc3c3ccccc23)cc1
InChIKey: OSJZVZFTACPCTH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.43, ALogP 5.23, HBA 4, HBD 0, PSA 43.08, QED 0.44
Compound (SMILES): CC(NCC1COc2ccccc2O1)C1COc2ccccc2O1
InChIKey: HEBNAYZDCNQROW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.38, ALogP 2.64, HBA 5, HBD 1, PSA 48.95, QED 0.94
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)C(O)C[C@@]3(C)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@@]43C)C2C1
InChIKey: YKOPWPOFWMYZJZ-LVNWKTOKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC1CN(C(=O)COC(=O)Cc2ccc(Cl)cc2)CC(C)O1
InChIKey: MTMFHRNKHBMAOT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.79, ALogP 2.06, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: NXWHFRUKQKAZKZ-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 373.84, ALogP 2.31, HBA 6, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1
InChIKey: RLSHSFFRXWTKLH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.38, ALogP 3.08, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC#CCOC(=O)C1=CCCN(C)C1
InChIKey: LBFWTPRSXIRKMZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 193.25, ALogP 0.81, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCc3ccccc3)c3ccccc3n2)cc1C
InChIKey: RZDNOBBYBSLIHD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.49, ALogP 5.49, HBA 2, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC)cc3)c3c(-c4ccc(F)cc4)[nH]nc3n2)cc1
InChIKey: GCEXGILIGPMLIE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.54, ALogP 5.77, HBA 5, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccccc4C(F)(F)F)cc23)CC1
InChIKey: ICYBZDGFVODRMW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.39, ALogP 4.07, HBA 4, HBD 0, PSA 32.26, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc2ccccc2c1
InChIKey: YPVJZNXMDDHMAP-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 337.33, ALogP 3.05, HBA 5, HBD 3, PSA 95.86, QED 0.64
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N4CCOCC4)c3c2)c1
InChIKey: FUYDRHGTCCRZLN-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 321.38, ALogP 3.14, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): CCCNC(=O)Cn1c(=O)cc(C)c2c(C)nn(-c3cccc(F)c3)c21
InChIKey: YRYFQCIFHRXMDD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.4, ALogP 2.47, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CC1(C)CO[C@H](CC(=O)O)CN1
InChIKey: SEYCKMQSPUVYEF-ZCFIWIBFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 173.21, ALogP 0.23, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3ccc(C)cc3C)ccc21
InChIKey: YXPHVQSHDISIFJ-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 491.61, ALogP 3.74, HBA 4, HBD 2, PSA 95.58, QED 0.53
Compound (SMILES): Cc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1ccc(F)cc1
InChIKey: ZHYAVJSCBDVZJX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.5, ALogP 4.27, HBA 5, HBD 0, PSA 44, QED 0.49
Compound (SMILES): Cc1cccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(C3CCCCC3)C2=O)c1
InChIKey: WAGPDBUFMITLIC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.5, ALogP 4.49, HBA 3, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CC(=O)NCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: WYJNIQBPGKKPHU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.87, ALogP 3.45, HBA 6, HBD 2, PSA 84.21, QED 0.51
Compound (SMILES): CCCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc21
InChIKey: MDSZUHOJNMNHJP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.55, ALogP 4.47, HBA 7, HBD 2, PSA 101.8, QED 0.39
Compound (SMILES): COc1ccc2oc(C(=O)Nc3nc(C)cs3)c(C)c2c1
InChIKey: NNABLHLECKFPRN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.36, ALogP 3.77, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): O=c1c(-c2cc(-c3ccccc3)nc3c2COc2ccccc2-3)coc2ccc(Cl)cc12
InChIKey: IOLQPAJKABVQDT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.88, ALogP 6.73, HBA 4, HBD 0, PSA 52.33, QED 0.31
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: DHFCENHHKCIZRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.55, ALogP 5.39, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(c1ccncc1)C2
InChIKey: UCRVBMDMMQNGEE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.39, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: GIAMVRDVQAQVCG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.47, ALogP 3.59, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)nc2-c2ccc(OCC)cc2)cc1
InChIKey: MHNGMQFNMYVKAJ-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 492.65, ALogP 5.54, HBA 7, HBD 1, PSA 86.23, QED 0.37
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1cc(=O)c2cc(Cl)ccc2o1
InChIKey: NPDMDYKYWZEQEA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.95, ALogP 5.16, HBA 6, HBD 2, PSA 101.55, QED 0.41
Compound (SMILES): C=CC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZEGGZNOPAPRAIG-SPFKKGSWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.27, ALogP -1.23, HBA 6, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=O)COc2ccc(C(=O)NCc3cccc(OC)c3)cc2OC)cc1
InChIKey: PJRZEFXBHSZFPM-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 464.52, ALogP 4.05, HBA 6, HBD 2, PSA 95.12, QED 0.44
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)N4CCCCC4)ncn32)s1
InChIKey: WQRBKDBXMCDBMF-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 344.44, ALogP 2.29, HBA 6, HBD 0, PSA 59.61, QED 0.73
Compound (SMILES): CCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1Cc1ccccc1
InChIKey: KKSTZBSXUXIFAN-RAXLEYEMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 542.7, ALogP 6.88, HBA 3, HBD 0, PSA 49.85, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn23)cc1
InChIKey: UUIJENSZDMAQOG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.5, ALogP 5.49, HBA 6, HBD 1, PSA 64.86, QED 0.4
Compound (SMILES): COc1cccc(CSc2nc3ccncc3n2CC(=O)Nc2ccc(OC)c(OC)c2OC)c1
InChIKey: GOEODRWCKXNMJP-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 494.57, ALogP 4.4, HBA 9, HBD 1, PSA 96.73, QED 0.32
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NCc3ccccc3Cl)cc3c2N1CC3
InChIKey: WEMDARSGVXCXMH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 376.87, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCOCCc1nnc(NC(=O)C(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)s1
InChIKey: SQVOYLKQUNMSPI-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 426.54, ALogP 3.96, HBA 7, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): Cc1cc(C)c(NC(=O)Cc2ccc(-n3c(C)nc4cccnc43)cc2)c(C)c1
InChIKey: VRHMMXXNWMNWCS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.48, ALogP 4.84, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): N=C(N)NN=C(/C=C/c1ccc([N+](=O)[O-])o1)/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: XQCFHQBGMWUEMY-ZPUQHVIOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.29, ALogP 2.25, HBA 8, HBD 3, PSA 186.82, QED 0.29
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C3=N1
InChIKey: GCKPUCBRHJLFFM-SZUKKWSHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 593.54, ALogP 2.39, HBA 10, HBD 1, PSA 140.67, QED 0.41
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: XFICCHYRRQQJTQ-SOXKNYABSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 512.61, ALogP 3.69, HBA 7, HBD 0, PSA 108.82, QED 0.48
Compound (SMILES): COc1ccc2c(CNCC(C)c3ccccc3)c(C(=O)O)n(Cc3ccc(F)cc3Cl)c2c1
InChIKey: XACPRRUCLUFQMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.97, ALogP 6.08, HBA 4, HBD 2, PSA 63.49, QED 0.3
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc([N+](=O)[O-])cc2)nc1C
InChIKey: OKQAGRZBGCMFND-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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 483.46, ALogP 3.91, HBA 10, HBD 1, PSA 153.08, QED 0.23
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)Cc3ccccc3)C2=O)cc1OC
InChIKey: PXXQGCNXIUPISF-QNGOZBTKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.62, ALogP 3.32, HBA 7, HBD 1, PSA 79.31, QED 0.41
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: NLRYGGQOQFMHDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.34, ALogP 2.45, HBA 5, HBD 0, PSA 83.72, QED 0.73
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3cccc(C(F)(F)F)c3)coc2c1
InChIKey: YHJCUXRLDRZCHP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.31, ALogP 4.94, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)on2)c1
InChIKey: HWEKTRGXKVWUQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.45, ALogP 3.04, HBA 7, HBD 0, PSA 77.27, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(=O)n4nc(Nc5cccc(Cl)c5C)sc4nc3c2)cc1
InChIKey: VPLKGTOCANRBNG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 491.96, ALogP 5.27, HBA 8, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): CC(C)Cn1cc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2c1=O
InChIKey: ZVDPGRAXTYGVMF-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 472.51, ALogP 5.03, HBA 4, HBD 1, PSA 57.58, QED 0.58
Compound (SMILES): CSc1cccc(N2CC(C(=O)N(CC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)CC2=O)c1
InChIKey: KKZYRCRIKFFLTM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 521.64, ALogP 2.93, HBA 7, HBD 2, PSA 121.5, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)NCc3ccc(Cl)cc3)o2)cc1
InChIKey: WCEHNYKXOMBDMQ-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 403.89, ALogP 4.2, HBA 6, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(OC)cc4OC)C3)sc2c1
InChIKey: LXBVAYXWKMTBED-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.61, ALogP 4.29, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1
InChIKey: USWMHGNMQGMNCA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.5, ALogP 2.1, HBA 6, HBD 2, PSA 114.04, QED 0.62
Compound (SMILES): CSc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CCC(C)C4)cc2)cc1
InChIKey: LBQBUWFLBVMJPB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 418.61, ALogP 5.6, HBA 3, HBD 1, PSA 34.03, QED 0.53
Compound (SMILES): O=C(CSc1nc2nc(O)cc(O)c2s1)NCCc1ccccc1
InChIKey: UTDSACHYGSNTKV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 2.55, HBA 7, HBD 3, PSA 95.34, QED 0.58
Compound (SMILES): CC(C)(C)Nc1oc(-c2ccccc2)nc1-c1ccccc1F
InChIKey: PBALAVHFJRZRFP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.37, ALogP 5.36, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): COC(C1CCCCC1)C(C)C(OCc1cccc(Br)c1)C(C)CO
InChIKey: DMJFQFIGRLPWIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.4, ALogP 5.19, HBA 3, HBD 1, PSA 38.69, QED 0.61
Compound (SMILES): O=C(CSC1=Nc2ccccc2N=C(c2ccc(F)cc2)C1)NCc1ccccc1
InChIKey: NQYQZKKECDSUNJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 417.51, ALogP 5.43, HBA 4, HBD 1, PSA 53.82, QED 0.6
Compound (SMILES): CSc1ccc(CCNC(=O)Cn2nc(C)n3c(cc4sccc43)c2=O)cc1
InChIKey: JMUGJSCXBWYABB-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 412.54, ALogP 3.1, HBA 7, HBD 1, PSA 68.4, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Br
InChIKey: RKAMRURVOILRPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 495.42, ALogP 6.65, HBA 3, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): Cc1c(CCNC(=O)Cc2ccc(F)cc2)sc2nc(-c3ccc(F)cc3)nn12
InChIKey: WKVKXNDKDFKHIX-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 412.47, ALogP 3.95, HBA 5, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): COc1cccc(-n2c(=O)c3c4c(sc3n(Cc3ccc(C)cc3)c2=O)CCCC4)c1
InChIKey: LEARZJDRIVUCJU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.55, ALogP 4.46, HBA 6, HBD 0, PSA 53.23, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(N(CC(C)C)CC(C)C)s2)cc1Cl
InChIKey: BZQZZZAYZSQNRK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 395.96, ALogP 5.26, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C)c3)c2)c1C
InChIKey: MKVFFWVORLBZQQ-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 438.53, ALogP 6.19, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): c1csc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1
InChIKey: MZNDHAIFIYNGFY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.42, ALogP 4.58, HBA 6, HBD 1, PSA 47.79, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(c2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: GYIGGEXDWQXCAR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.5, ALogP 3.08, HBA 5, HBD 1, PSA 93.45, QED 0.65
Compound (SMILES): COc1cccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccccc32)c1
InChIKey: ZNRZGOJHMKPXQM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.44, ALogP 3.7, HBA 4, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccs2)cc1OC
InChIKey: FLHBTIDYDRABCO-FNORWQNLSA-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 274.34, ALogP 3.66, HBA 4, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: DPZMILDUXDFQCC-XNTDXEJSSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 472.57, ALogP 4.72, HBA 6, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): COc1ccc(Sc2ccc(NC(=O)c3cccc(Cl)c3)cc2C#N)cc1
InChIKey: XJMZRHHWZAOCMJ-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 = 8988 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.88, ALogP 5.62, HBA 4, HBD 1, PSA 62.12, QED 0.61
Compound (SMILES): CCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)c13)CN(Cc1ccc(OC)cc1)CC2
InChIKey: WPDAGUPCJDNXGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 568.68, ALogP 3.25, HBA 9, HBD 0, PSA 92.39, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCc2ccccc21
InChIKey: HAUHWNDNQCBSJR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.47, ALogP 2.22, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): Cc1ccc(N2CC(NC(=O)C(=O)c3c[nH]c4ccccc34)CC2=O)cc1
InChIKey: XXKUEGIENZWAJO-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 361.4, ALogP 2.58, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): CN1c2ccc(N=[N+]=[N-])cc2Sc2cc(N=[N+]=[N-])ccc21
InChIKey: WZUFSIJDQZWDAE-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Dose response (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 7051 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.33, ALogP 5.8, HBA 4, HBD 0, PSA 100.76, QED 0.4
Compound (SMILES): O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc(F)c1
InChIKey: NCYXICVHNKLYEX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.39, ALogP 4.06, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)NCc1ccc(F)cc1
InChIKey: XFBROCFHLQIUJB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.49, ALogP 2.53, HBA 6, HBD 2, PSA 110.41, QED 0.41
Compound (SMILES): COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)cc1
InChIKey: QMOBGFBACDPEHF-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 449.51, ALogP 3.89, HBA 5, HBD 1, PSA 96.02, QED 0.53
Compound (SMILES): Cn1c(-c2nc(-c3ccccc3)cs2)nc2ccccc21
InChIKey: ALSJBAWHMVUTOU-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.38, ALogP 4.36, HBA 4, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)C1CC(=O)N(c2ccc(OC)cc2OC)C1
InChIKey: JGJZNKJHOHWOSK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.54, ALogP 2.28, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): CCOc1ccccc1/C=C(\C#N)C(N)=O
InChIKey: GTVCQYRQARFCIP-JXMROGBWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 216.24, ALogP 1.48, HBA 3, HBD 1, PSA 76.11, QED 0.61