lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CC1(CC(=O)OC)C(=O)NC(=O)NC1=O
InChIKey: QPTLUQUOIXESNG-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 272.21, ALogP -1.53, HBA 7, HBD 2, PSA 127.87, QED 0.47
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O
InChIKey: ZCLUVIFWKLCLSE-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 535, ALogP 3.48, HBA 7, HBD 2, PSA 111.43, QED 0.34
Compound (SMILES): Cn1c(Cc2csc(N)n2)nnc1SCC(=O)NCc1ccccc1
InChIKey: FQWGQDLMIYSSIH-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 374.5, ALogP 1.85, HBA 8, HBD 2, PSA 98.72, QED 0.61
Compound (SMILES): COc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: LNGVHURTLGYDTH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.37, ALogP 3.88, HBA 7, HBD 1, PSA 69.91, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CC(C)OC(C)C1
InChIKey: OWGMIPBVQNQXTE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.34, ALogP 1.95, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C=CC1(O2)N(CCO)c2ccccc2C1(C)C
InChIKey: WCLXPBHKDKKIGY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.42, ALogP 3.59, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XZAVEAMNPDBFQD-UHFFFAOYSA-M
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(C3SCCS3)cc2)cc1
InChIKey: HHGPLVYMNMZICG-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 345.49, ALogP 4.49, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cn2c(CC(=O)N3CCCC3)nc3ccccc32)c1
InChIKey: FPBDXXQILJRRFU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.5, ALogP 3.02, HBA 6, HBD 1, PSA 93.53, QED 0.58
Compound (SMILES): Cc1ccc(NC(=S)N2CCc3[nH]c4ccccc4c3C2)cc1
InChIKey: QSVDUDFVWKUFQM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.45, ALogP 4.23, HBA 1, HBD 2, PSA 31.06, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)cc1
InChIKey: USOJHPWMWKKVNU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.45, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.52
Compound (SMILES): O=C(COc1cccc2ccccc12)N1c2ccccc2CCc2ccccc21
InChIKey: GNUBRPMYIYQREU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.46, ALogP 5.68, HBA 2, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(CC(O)COCc2cccs2)CC1
InChIKey: ISOGSTJNAINYJJ-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 414.52, ALogP 1.77, HBA 6, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): Cc1nn(C)c(Cl)c1NC(=O)OCc1ccc(Cl)cc1Cl
InChIKey: HLYZKMCHUPJAEN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.62, ALogP 4.44, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): CCNc1ncc2ncc(=O)n(Cc3cccs3)c2n1
InChIKey: WXDPBEUTMVLGPI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.35, ALogP 1.73, HBA 7, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): Cc1ccc(SC[C@H](CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIKey: YRFNTVOZZFJNMD-DEOSSOPVSA-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 424.65, ALogP 5.28, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CCc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2ccccc2)C3=O)cc1
InChIKey: HBFLAJRFCDLSSS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.5, ALogP 3.42, HBA 4, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): O=C1/C(=C/Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c2ccccc2C(=O)N1Cc1ccccc1
InChIKey: HCSHIUFUKOWXKB-LGUFXXKBSA-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 528.63, ALogP 4.57, HBA 6, HBD 2, PSA 107.94, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(Nc3ccc(O)cc3)C2=O)cc1
InChIKey: XKANEMCWKYZHTN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 2.31, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COc1ccccc1CN(C)C(=O)c1ccc(COc2ccccc2)cc1
InChIKey: ONKYSXXETYYRJI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.44, ALogP 4.55, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): CCCCCC(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: QRZFOEANHHTHJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.43, ALogP 3.84, HBA 4, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1
InChIKey: MOGRPQPIIOBDQW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.5, ALogP 1.95, HBA 8, HBD 0, PSA 97.36, QED 0.58
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3cn4c(C)csc4n3)c2)c1OC
InChIKey: MHTYHDQMPGFMDE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.47, ALogP 4.64, HBA 6, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1
InChIKey: SZRPJZZINCPDGP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.31, ALogP 1.96, HBA 7, HBD 1, PSA 107.88, QED 0.56
Compound (SMILES): CC(C)n1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21
InChIKey: FYOSNPKGMBQCGF-VCHYOVAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.85, ALogP 4.97, HBA 3, HBD 1, PSA 54.34, QED 0.52
Compound (SMILES): Cc1cccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)c1
InChIKey: IKOYEIBEQFHMCK-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 334.4, ALogP 3.11, HBA 5, HBD 2, PSA 92.43, QED 0.79
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1nc(-c2ccccc2)cs1
InChIKey: IKDRWQHOOLNCFI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.52, ALogP 5.21, HBA 4, HBD 0, PSA 50.27, QED 0.41
Compound (SMILES): CCCOc1c(Cl)cc(C(=O)Nc2ccc3c(c2)OCO3)cc1OCC
InChIKey: UCAQHDYILMOCNP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.82, ALogP 4.51, HBA 5, HBD 1, PSA 66.02, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)N(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIKey: MMKRHEPXQPYBAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.52, ALogP 4.26, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: DWMUVRGDQRFGKT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 548.6, ALogP 5.33, HBA 9, HBD 1, PSA 96.5, QED 0.23
Compound (SMILES): CC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccccc2)nc1C
InChIKey: ZSQRCPGDCRJULK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.44, ALogP 2.46, HBA 6, HBD 1, PSA 93.2, QED 0.81
Compound (SMILES): CCc1ccc(N(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)S(C)(=O)=O)cc1
InChIKey: ZFJXAEVBIAUKEM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.58, ALogP 3.38, HBA 6, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): CC1CC(CC(C)C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1
InChIKey: CCUFYWOGZYSXSY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.49, ALogP 1.12, HBA 6, HBD 3, PSA 127.59, QED 0.5
Compound (SMILES): COc1ccc(C2C(C#N)=C(SCC(=O)Nc3ccc(C)cc3)N=C3CC(C)(C)CC(O)=C32)cc1
InChIKey: YWBVOFZIEYSKMY-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 487.63, ALogP 6.28, HBA 6, HBD 2, PSA 94.71, QED 0.5
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(oc3ccccc32)c1=O
InChIKey: JOYBSISJBLVPBT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 423.49, ALogP 3.83, HBA 7, HBD 1, PSA 86.36, QED 0.36
Compound (SMILES): Fc1cccc(-n2ncc(-c3nnnn3-c3ccccc3)c2C(F)(F)F)c1
InChIKey: LRSGPJGYOQEDCD-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 374.3, ALogP 3.67, HBA 6, HBD 0, PSA 61.42, QED 0.51
Compound (SMILES): CCc1nn(CCCC(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12
InChIKey: MDDWEUMDQZNMMM-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 404.47, ALogP 3.17, HBA 6, HBD 0, PSA 72.75, QED 0.51
Compound (SMILES): O=C(CC1COc2ccccc2O1)NCc1ccccc1
InChIKey: RUEANJVNPSZPEH-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.33, ALogP 2.53, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): Cc1ccccc1OCCN=C(S)Nc1ccccc1
InChIKey: GBPRGJDUEMKMOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.4, ALogP 3.77, HBA 2, HBD 2, PSA 33.62, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C)nc2sccn12
InChIKey: NSUFDDBQLKSSIN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 210.26, ALogP 1.88, HBA 5, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): O=C(CN1CCc2ccccc21)NC(=O)NCc1ccco1
InChIKey: WTCYQNQZONUGOM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.33, ALogP 1.67, HBA 4, HBD 2, PSA 74.58, QED 0.9
Compound (SMILES): CC(=O)Nc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)ccc1C
InChIKey: DBBRGIUVNLEJBF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.23, ALogP 4.3, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCOCC1
InChIKey: DTLSPXXWUQVAFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 529.4, ALogP 2.88, HBA 7, HBD 0, PSA 113.3, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)C2CCN(C(=O)N3CC(C)Oc4ccccc43)CC2)cc1
InChIKey: AZDKOMRCIWDOIJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.57, ALogP 4.21, HBA 4, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=O)CNCCOC)sc2c1CCCC2
InChIKey: HULRWKHGIRQADX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.45, ALogP 1.98, HBA 6, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: SVWCMCTYDXGAQF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.46, ALogP 4.19, HBA 6, HBD 2, PSA 127.64, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(NC(=O)c2nsc3ccccc23)cc1
InChIKey: KRZOCHBUHMQSJQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.91, ALogP 5.13, HBA 4, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): CN(C)CC[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12.F[B-](F)(F)F
InChIKey: COGLLKNRBAWENQ-UHFFFAOYSA-O
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.83, ALogP 4.22, HBA 3, HBD 0, PSA 28.74, QED 0.72
Compound (SMILES): O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1cnccn1
InChIKey: MMAGTBPUIVKWLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.39, ALogP 4.01, HBA 5, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): CCCCn1c(SCC(=O)c2ccccc2)nc2ccsc2c1=O
InChIKey: IVRHDIBULBDUTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.49, ALogP 4.23, HBA 6, HBD 0, PSA 51.96, QED 0.36
Compound (SMILES): Cc1nc(N2CCc3ccccc3C2)nc(O)c1CCC(C)C
InChIKey: PGEWHDJMWOXAAJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.43, ALogP 3.64, HBA 4, HBD 1, PSA 49.25, QED 0.94
Compound (SMILES): COc1ccc(-n2c(NC(=O)c3ccco3)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: NVEWRZOTEWLEOS-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 409.41, ALogP 4.3, HBA 7, HBD 1, PSA 105.97, QED 0.47
Compound (SMILES): CC(C)(C)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: ANHHGBGCYMUJMS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 278.36, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCN1N=C(C)C=C(c2ccccc2)n2c1nc1ccccc12.Cl
InChIKey: WBIJLHGMJQFQCD-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 302.38, ALogP 4.14, HBA 4, HBD 0, PSA 33.42, QED 0.71
Compound (SMILES): CC(=O)N1CCCC1c1nc2ccccc2n1Cc1ccc(F)cc1
InChIKey: BKELKKUKDYORAH-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 337.4, ALogP 3.91, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1OCc1ccccc1
InChIKey: RNKULPYMNVCMTI-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 334.33, ALogP 2.52, HBA 5, HBD 0, PSA 71.31, QED 0.42
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OCC)cc1
InChIKey: SYMQGPSLVUNGPV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.45, ALogP 2.25, HBA 7, HBD 1, PSA 99.13, QED 0.56
Compound (SMILES): CC1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)CC(C)O1
InChIKey: AJQZTAKQBATWLI-UHFFFAOYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 435.89, ALogP 1.89, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccncc1
InChIKey: PMDAFSWMNJQAIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.2, ALogP 4.19, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): COc1cc(COCC(O)CN2CCOCC2)cc(OC)c1OC.Cl
InChIKey: LSNRJDGNTDEPHC-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 341.4, ALogP 0.92, HBA 7, HBD 1, PSA 69.62, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O
InChIKey: PCTDSFPYMFMLCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.38, ALogP 2.79, HBA 4, HBD 2, PSA 88.26, QED 0.9
Compound (SMILES): COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1c(C)cc(C)cc1C)n2C1CC1
InChIKey: MRDAQVUWZRQPMB-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 423.54, ALogP 4.44, HBA 7, HBD 0, PSA 74.08, QED 0.34
Compound (SMILES): OCCC1CN(Cc2nc(-c3ccccc3)cs2)CCN1Cc1ccc(F)cc1
InChIKey: SCDCXJKXJWWTFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.55, ALogP 4.02, HBA 5, HBD 1, PSA 39.6, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2C3CCCCC32)cc1[N+](=O)[O-]
InChIKey: BYZAYPJHKXBYHG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 3.28, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1C
InChIKey: SEZGQWZDAFYNQP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.38, ALogP 4.45, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(C)cc(C3N=C(N)Nc4nc5ccccc5n43)c2C)c(C)c1
InChIKey: IQCCIAHFNGIBEN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.49, ALogP 4.35, HBA 6, HBD 2, PSA 73.16, QED 0.54
Compound (SMILES): COc1ccccc1CNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1cccs1
InChIKey: UOFXLFNPUOTEHF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 464.59, ALogP 2.77, HBA 7, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): CCC(CC)C1=NN2C(=N)/C(=C\c3c(C)[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: RKNUHQSHORJKPG-INIXKHHFSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2571 nM (pChEMBL 5.590000152587891)
Descriptors: MW 379.49, ALogP 4.53, HBA 4, HBD 2, PSA 84.67, QED 0.77
Compound (SMILES): CN(CCCl)Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1.Cl.Cl
InChIKey: CZSAXNDACBPMAB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.67, ALogP 3.04, HBA 4, HBD 2, PSA 39.66, QED 0.81
Compound (SMILES): CCOC(=O)Cc1c(C)nc(S)nc1O
InChIKey: KCCXRGGLHCMCAX-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.27, ALogP 0.88, HBA 6, HBD 2, PSA 72.31, QED 0.46
Compound (SMILES): O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)NCCN1C(=O)CSC1=O
InChIKey: TUFAICIXIGNHRY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.6, ALogP 3.22, HBA 8, HBD 1, PSA 97.19, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIKey: ZPOVQBOFTXCRKF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 573.98, ALogP 5.03, HBA 8, HBD 1, PSA 116.71, QED 0.34
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: CLSNBQPWMBPZCI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.23, ALogP 2.57, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): N=C1/C(=C/c2ccc(OC(=O)c3ccco3)cc2)C(=O)N=C2SC=CN12
InChIKey: SAHMUNAOVTZMQU-DDRPPYOZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.37, ALogP 3.28, HBA 6, HBD 1, PSA 95.96, QED 0.51
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)cc1C
InChIKey: AVWXRZXCDNSPTG-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.94, ALogP 4.36, HBA 3, HBD 2, PSA 71.19, QED 0.61
Compound (SMILES): CCCn1c(SCC(=O)O)nc2ccccc21
InChIKey: QNUNXDXYRUQOLI-UHFFFAOYSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 250.32, ALogP 2.62, HBA 4, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: IWTKZSZCOBFGBO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.65, ALogP 3.94, HBA 8, HBD 0, PSA 72.72, QED 0.42
Compound (SMILES): CC(C)(C)C1CCC(C(=O)OCC(=O)N2CCOCC2)CC1
InChIKey: MKKFIXRAEMUMOQ-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 311.42, ALogP 2.24, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1cc(Oc2ccc(O)nn2)nc(Cl)n1
InChIKey: BZHXUGRXCUJKMJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 238.63, ALogP 1.73, HBA 6, HBD 1, PSA 81.02, QED 0.8
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: MSATYCQBASAYPA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 1.42, HBA 7, HBD 0, PSA 79.52, QED 0.7
Compound (SMILES): CCc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: AGHNWJZLHSNBQP-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 291.42, ALogP 3.26, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Oc1ccc(-c2onc(C(F)(F)F)c2-c2cscn2)c(O)c1
InChIKey: UVILWKAAMBUOLX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.27, ALogP 3.9, HBA 6, HBD 2, PSA 79.38, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)c1ccc(-n2cncn2)cc1
InChIKey: RIXKUSUOHVZSIN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.72, ALogP 3.31, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): O=C(C1CC(Cl)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1
InChIKey: FXKAXBGZCPULAN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 393.29, ALogP 1.57, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIKey: LWEYITSKHCPNSX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 2.97, HBA 8, HBD 1, PSA 111.47, QED 0.58
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: UVKZASPKORQBNG-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 291.23, ALogP 3.82, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)c(OC)c1
InChIKey: NHANYQUWFGOOMZ-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 433.47, ALogP 2.85, HBA 8, HBD 1, PSA 100.27, QED 0.5
Compound (SMILES): COc1cc2nc(SCc3ccc(F)cc3)n(Cc3cccs3)c(=N)c2cc1OC
InChIKey: KRNOBUVQBORWEP-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 441.55, ALogP 5.07, HBA 7, HBD 1, PSA 60.13, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cnc(O)c(Br)c1
InChIKey: KWSOHRDMTWDAOI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.99, ALogP 1.46, HBA 4, HBD 1, PSA 76.26, QED 0.57