lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIKey: WDCNLMYFWMSABR-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 429.9, ALogP 4.97, HBA 4, HBD 1, PSA 92.55, QED 0.52
Compound (SMILES): CN(C)c1ccc2nonc2c1N
InChIKey: ZZSBFYCJHLWUNQ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.19, ALogP 0.87, HBA 5, HBD 1, PSA 68.18, QED 0.66
Compound (SMILES): CC(C)(C)N1C(=O)c2ccccc2NC(=O)N1Cc1ccccc1
InChIKey: JEQAKLFZGZAPKP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.4, ALogP 3.89, HBA 2, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)C2CC2)cc1-n1cnnn1
InChIKey: ALEWBDGKZOHJEH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.27, ALogP 1.02, HBA 6, HBD 1, PSA 81.93, QED 0.89
Compound (SMILES): COC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1
InChIKey: HSLSWLOVDVSQGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.43, ALogP 2.98, HBA 6, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIKey: PLMUOIAWNAVDRC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.47, ALogP 1.79, HBA 7, HBD 1, PSA 81.91, QED 0.48
Compound (SMILES): NC(=O)C[C@H](NC(=O)Cc1ccc(O)cc1O)C(=O)O
InChIKey: XWUFTPIDMLSXES-QMMMGPOBSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 282.25, ALogP -0.91, HBA 5, HBD 5, PSA 149.95, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccn3)CC1)C(c1cccs1)N(C)C2=O
InChIKey: BOQOLSYFGOITFG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.6, ALogP 3.42, HBA 7, HBD 0, PSA 75.21, QED 0.54
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: IYTOBMAJDOTPQZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 466, ALogP 3.46, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CC1CCCN(C(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1
InChIKey: KLURMKGZDDMAEC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.55, ALogP 2.35, HBA 6, HBD 0, PSA 83.47, QED 0.78
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIKey: LOZULCBPVXSHHA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 571.77, ALogP 6, HBA 6, HBD 1, PSA 79.7, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: JQVLKCAWNFFOIL-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 388.47, ALogP 2.57, HBA 6, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): CCc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCCC(C)C2)cc1
InChIKey: KDAITILUCFXJPP-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 424.57, ALogP 4.87, HBA 5, HBD 0, PSA 59.5, QED 0.58
Compound (SMILES): CCN1CCC(N(Cc2ccc(F)cc2)C(=O)Nc2ccc(C)c(F)c2)CC1
InChIKey: APBOSTQHOFDGRA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 387.47, ALogP 4.79, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NCc3ccco3)noc1-2
InChIKey: GRMKQVYZGOURPI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.34, ALogP 2.97, HBA 5, HBD 1, PSA 77.5, QED 0.8
Compound (SMILES): CCN(CC)c1ncnc2c1cnn2Cc1ccc(Cl)cc1
InChIKey: ACOAELCHSHUBFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.81, ALogP 3.37, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1ccccc1)c1cccs1
InChIKey: YCJVXBXUNFUQPF-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 365.41, ALogP 4.12, HBA 5, HBD 1, PSA 70.75, QED 0.69
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIKey: UVDNXJZOYWXFEU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.39, ALogP 3.52, HBA 4, HBD 2, PSA 46.5, QED 0.57
Compound (SMILES): CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: BCMQCNUZHKAWER-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.57, ALogP 1.79, HBA 7, HBD 1, PSA 106.94, QED 0.6
Compound (SMILES): CSCC(=O)NC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: RMSFMPFJQGCBQM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.46, ALogP 2.1, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)O
InChIKey: PFDOFIAJRUIUIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 207.19, ALogP 0.91, HBA 3, HBD 2, PSA 83.47, QED 0.57
Compound (SMILES): Fc1ccc2[nH]c(-c3cccs3)cc2c1
InChIKey: MZQUTIWNAFIZMD-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 217.27, ALogP 4.04, HBA 1, HBD 1, PSA 15.79, QED 0.63
Compound (SMILES): CCCNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1
InChIKey: WSCHPIULMLRQJI-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 393.47, ALogP 3.38, HBA 5, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIKey: ASASQDNGCHZZIY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 328.37, ALogP 2.58, HBA 4, HBD 1, PSA 71.78, QED 0.92
Compound (SMILES): CC1(C)CC(=O)C(C(O)c2ccccc2)C(C)(C)N1
InChIKey: WPGPZWDTKXPQEE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.36, ALogP 2.46, HBA 3, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): C/C=C/c1ccc(Oc2nnnn2-c2ccc(C(=O)O)cc2)c(OC)c1
InChIKey: HHMGXTZQBRVUKF-ONEGZZNKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.35, ALogP 3.19, HBA 7, HBD 1, PSA 99.36, QED 0.73
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccc(Br)cc4c3=O)CC2)cc1
InChIKey: MDDIGFZNDXLGTC-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 513.39, ALogP 2.78, HBA 6, HBD 1, PSA 95.48, QED 0.51
Compound (SMILES): Cc1ccccc1N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIKey: OEFIMFXOJBQDJU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.7, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COc1ccc(CCC(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: FJOBOAJYTQNVDB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.4, ALogP 2.86, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCOc1ccc(-n2c([S-])c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[n+]3cc(C(N)=O)ccc23)cc1
InChIKey: COORZFOJHWACCQ-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 581.68, ALogP 1.89, HBA 8, HBD 2, PSA 137.06, QED 0.24
Compound (SMILES): COCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: AFPJQKKGNUNXLN-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 406.51, ALogP 1.62, HBA 7, HBD 2, PSA 110.42, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1
InChIKey: UELVMDXINLCNCI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.49, ALogP 3.66, HBA 6, HBD 0, PSA 71.45, QED 0.5
Compound (SMILES): COc1cc(NC2=Nc3cccc4cccc2c34)cc(OC)c1OC
InChIKey: XEGZRSQVJYHWQT-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 334.38, ALogP 4.37, HBA 5, HBD 1, PSA 52.08, QED 0.77
Compound (SMILES): O=C(CSc1nc2cc3ccccc3cc2[nH]1)Nc1cccc(C(F)(F)F)c1
InChIKey: QIOGVTFYKPCLFE-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 401.41, ALogP 5.47, HBA 3, HBD 2, PSA 57.78, QED 0.45
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1
InChIKey: RPRGRHJHFLXJLA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 393.47, ALogP 2.08, HBA 6, HBD 1, PSA 89.87, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(F)c(F)c(F)c3F)ccc2N2CCCC2)cc1
InChIKey: ZUPRDWYFZUPMRW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.51, ALogP 4.9, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)OCc1csc(-c2ccccc2)n1
InChIKey: MMFOERPBXZTJBQ-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 457.36, ALogP 4.14, HBA 6, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)CC2)cc1Cl
InChIKey: GQJUJYHPFREJRC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 536.05, ALogP 3.69, HBA 6, HBD 1, PSA 105.25, QED 0.6
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccccc1F
InChIKey: ZVOVGLCUMDQIHF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.33, ALogP 2.68, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: KAVWXKRMUHQABG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.33, ALogP 3.02, HBA 4, HBD 2, PSA 76.66, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: SSDQOVPZUQVMJA-IBGZPJMESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 529.64, ALogP 4.17, HBA 7, HBD 4, PSA 151.51, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIKey: XRQDESMBFVDGMJ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 18669 nM (pChEMBL 4.730000019073486)
Descriptors: MW 445.51, ALogP 3.66, HBA 7, HBD 1, PSA 108, QED 0.38
Compound (SMILES): CCOC(=O)CCSCC(=O)Nc1cc(C)on1
InChIKey: NCZHTOCXWGWYEF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.33, ALogP 1.61, HBA 6, HBD 1, PSA 81.43, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: BHEFHSCQSORRQM-KBPBESRZSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 452.55, ALogP 2.36, HBA 7, HBD 3, PSA 139.48, QED 0.51
Compound (SMILES): O=C(CSc1ccc(F)cc1)NC1CCCCC1
InChIKey: UTSGVVZCADMULS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 267.37, ALogP 3.37, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCc1cccc(NC(=O)CN2c3ccccc3S(=O)(=O)c3ccccc32)c1
InChIKey: RHLGDMGZTPIARG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.48, ALogP 4.17, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCOc1ccc(CN2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1
InChIKey: ZRKUXBWFMBPENX-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 430.56, ALogP 3.92, HBA 7, HBD 0, PSA 58.79, QED 0.48
Compound (SMILES): CCCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: KJEACTOHSRVJGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.38, ALogP 1.68, HBA 5, HBD 2, PSA 102.15, QED 0.9
Compound (SMILES): CCOC(=O)CN(C(=O)Cn1nnc(-c2ccc(OC)cc2)n1)C(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIKey: OWLYXIQZKNELQQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 538.58, ALogP 2.68, HBA 9, HBD 1, PSA 128.54, QED 0.37
Compound (SMILES): CCOC(Cc1nnc(S)n1C)OCC
InChIKey: MIYFPKAORVXLDU-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 231.32, ALogP 1.05, HBA 6, HBD 1, PSA 49.17, QED 0.59
Compound (SMILES): CCC(=O)N(Cc1cc2ccccc2nc1O)c1ccc(OC)cc1
InChIKey: CIOXZTCGVKVUKO-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 336.39, ALogP 3.89, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)NCc1ccccn1
InChIKey: GDPAROXGPLSTQN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.41, ALogP 2.69, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): CCNC(=O)NC(=O)C(C)SCc1ccccc1C
InChIKey: HUBVGRXCJREDGO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.39, ALogP 2.46, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(O)C1Cc2ccccc2N2CCCC12
InChIKey: GVMUUJQEWFYGIB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 217.27, ALogP 1.91, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O
InChIKey: CVBJWCJYJMMHGC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.88, ALogP 4.81, HBA 4, HBD 2, PSA 88.77, QED 0.54
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C12CCN(C(=O)OCc1ccccc1)CC2
InChIKey: XKUOZATYGGNDNY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.44, ALogP 3.14, HBA 6, HBD 1, PSA 105.65, QED 0.83
Compound (SMILES): COc1cccc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])c1O
InChIKey: WHTWQZXNVNSSCA-AATRIKPKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.25, ALogP 1.68, HBA 8, HBD 3, PSA 138.84, QED 0.57
Compound (SMILES): Cc1c(C)n2c(SCC(=O)N3CCC(C)CC3)nnc2[nH]c1=O
InChIKey: VUVPJPOJKGDGBC-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 335.43, ALogP 1.39, HBA 6, HBD 1, PSA 83.36, QED 0.86
Compound (SMILES): Cc1cc(N2CCOCC2)nc(NCc2ccccc2)n1
InChIKey: SYFZLTOPWKTKAX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.36, ALogP 2.23, HBA 5, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): CCOc1ccc(N(CC(=O)NCCSCc2ccccc2)S(C)(=O)=O)cc1
InChIKey: OZTDASKGPFPLHY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.57, ALogP 2.9, HBA 5, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(SCC(N)C(=O)OCC)C2=O)cc1
InChIKey: CSAAYKIJLWBUTO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.45, ALogP 1.12, HBA 8, HBD 1, PSA 116, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cs1
InChIKey: HKJMNCFEDHMXQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.98, ALogP 4.31, HBA 5, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): CCCN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: FCBIYBXBWZVPBD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.45, ALogP 3.7, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): Cc1c(C(=O)c2ccc3ccccc3c2)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: YIZIGGXNFRIVFS-JOCHJYFZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CCCc1oc(C(=O)O)cc1CN1CCOCC1.Cl
InChIKey: HVEPORYTMFMNAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.3, ALogP 1.76, HBA 4, HBD 1, PSA 62.91, QED 0.87
Compound (SMILES): COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: BDHVYIYKWYEFKQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.24, ALogP 2.43, HBA 5, HBD 1, PSA 83.91, QED 0.6
Compound (SMILES): CN(C)CCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(S)=NCC1CCCO1
InChIKey: HMKGVTVTQIDOGH-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 446.57, ALogP 2.54, HBA 7, HBD 2, PSA 79.65, QED 0.38
Compound (SMILES): COC1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/C(C)C(O)[C@@H](C)C(O)C(C)[C@@H](OC(C)=O)C1C
InChIKey: NZCRJKRKKOLAOJ-KWAVSSAWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 785.89, ALogP 6.16, HBA 13, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): CC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12
InChIKey: DUIMAIWFWXLQEX-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 = 10 nM (pChEMBL 8)
Descriptors: MW 483.93, ALogP 5.99, HBA 6, HBD 0, PSA 93.89, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIKey: BPOJTSJPTIZJSW-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 334.37, ALogP 3.48, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: YCNUSBREZUWZEV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.13, ALogP 4.03, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CC(C)(C)c1cc2ccccn2c1C=S
InChIKey: CQNGNEZNNBMPPY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.34, ALogP 3.58, HBA 2, HBD 0, PSA 4.41, QED 0.66
Compound (SMILES): Cc1ccc(CNC(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: WDORWGKSGYSZCZ-NNBQYGFHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.53, ALogP 0.75, HBA 8, HBD 2, PSA 131.47, QED 0.54
Compound (SMILES): COC(=O)COc1ccc(Cl)cc1Cl
InChIKey: HWIGZMADSFQMOI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 235.07, ALogP 2.55, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): Cc1cccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)c1
InChIKey: JWFDGOCQWXJKRL-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 446.49, ALogP 3.34, HBA 6, HBD 0, PSA 92.06, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(c1)OCCCO2
InChIKey: RLHKORHHVTXTDX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.3, ALogP 3.1, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12
InChIKey: WVAYNWNBGPUATF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.24, ALogP 2.91, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): O=C(NCc1nnc(S)n1-c1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QMTKDDOSLACHAQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 525.58, ALogP 3.68, HBA 7, HBD 2, PSA 97.19, QED 0.48
Compound (SMILES): CCOc1ccccc1N(CC(=O)N1CCCCCC1)S(C)(=O)=O
InChIKey: CXECJKFGMQOWCT-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 354.47, ALogP 2.25, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=S)[nH]c3c2)CC1
InChIKey: YJNYMVSEUUODFE-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 470.6, ALogP 3.86, HBA 6, HBD 1, PSA 87.64, QED 0.53
Compound (SMILES): Cc1cc(C)cc(NC(=O)COC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1
InChIKey: UQNVLGLMYHBLJP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 488.59, ALogP 3.75, HBA 7, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1N(C)S(=O)(=O)c1ccccc1
InChIKey: QMFSLORYUMLPKO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 513.69, ALogP 3.64, HBA 5, HBD 0, PSA 78, QED 0.48
Compound (SMILES): CCCN1CCN(CC(=O)Nc2nnc(CC)s2)CC1
InChIKey: NNHXCDMNHXBCJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.43, ALogP 1.07, HBA 6, HBD 1, PSA 61.36, QED 0.85
Compound (SMILES): Cc1cccc(NC(=S)N(Cc2c(C)nn(C)c2C)C2CC(=O)N(c3cccc(C)c3)C2=O)c1
InChIKey: RZLWEZYMBOXHFB-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 475.62, ALogP 4.18, HBA 5, HBD 1, PSA 70.47, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1
InChIKey: HKJRIKJIVTYNNB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.29, ALogP 2.7, HBA 5, HBD 1, PSA 64.35, QED 0.68