lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1OC
InChIKey: FKHBEPHRCJXLCT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.56, ALogP 4.33, HBA 7, HBD 0, PSA 77.69, QED 0.47
Compound (SMILES): CCOC(=O)c1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc(=O)[nH]c1C
InChIKey: RKYGPHONLMOTJH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.5, ALogP 2.9, HBA 8, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(C)(C)C)c1C
InChIKey: OUXCDITXGWKFHA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 1.88, HBA 5, HBD 2, PSA 97.49, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NC(C)=O)c1ccccc1
InChIKey: PZTIUKDBGQMCKA-UPJWGTAASA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.29, ALogP 1.67, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N(C)c3ccccc3)sc2c1
InChIKey: XZAVTUSVFJQNRZ-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 447.59, ALogP 5.61, HBA 5, HBD 1, PSA 62.3, QED 0.39
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1
InChIKey: GCTZNDNJVOZPAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.53, ALogP 3.58, HBA 7, HBD 0, PSA 71.7, QED 0.54
Compound (SMILES): CCCn1c(=O)c(C(=O)NCc2cccnc2)c(O)c2ccccc21
InChIKey: DCPVZUCEAXFXTR-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 337.38, ALogP 2.44, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Cl)c1O
InChIKey: DJBFLRLTILUGKE-DUXPYHPUSA-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 332.74, ALogP 3.68, HBA 5, HBD 1, PSA 64.99, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccc(F)cc1F)Nc1ncccn1
InChIKey: FNTSARLNHRGLBP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.23, ALogP 1.55, HBA 5, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1)N1CCN(c2ccccn2)CC1
InChIKey: NZELHCGEQZMIBB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.48, ALogP 3.63, HBA 6, HBD 0, PSA 83.72, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2sccc2C#N)CC1
InChIKey: OZZJWVMJOHLEDG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.45, ALogP 2.39, HBA 6, HBD 1, PSA 68.6, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c(OC)c1
InChIKey: SEMPDVSTIQWAGG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.54, ALogP 3.33, HBA 6, HBD 2, PSA 102.96, QED 0.61
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc2[nH]c(O)nc2c1
InChIKey: TYGOZNGDSWOFIJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.73, ALogP 2.85, HBA 6, HBD 3, PSA 130.38, QED 0.47
Compound (SMILES): COCCCNC(=O)CCc1c(C)nc2cc(-c3ccc(Cl)cc3)nn2c1C
InChIKey: NYRPAKMCCUWECT-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 400.91, ALogP 3.75, HBA 5, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): Cc1cc(S(=O)(=O)NCC2CC2)c(Cl)cc1Cl
InChIKey: UCAMRXWILQKOIT-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 294.2, ALogP 2.99, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Cc1cnc(C(=O)N2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cn1
InChIKey: UJWNJUOZYGQCFG-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 365.48, ALogP 3.82, HBA 4, HBD 0, PSA 63.16, QED 0.78
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OCC)cc3)C(=S)N2C2CC2)cc1
InChIKey: YLMRXWWYJJIGMH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 467.59, ALogP 4.37, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2c3ccc(C)cc3C(C)(c3ccccc3)CC2(C)C)cc1
InChIKey: SYUIXNMHWUKBNY-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 399.53, ALogP 6.14, HBA 2, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Cn1c(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc2cc(Cl)ccc21
InChIKey: SHGLFLBLWCBNKP-MRXNPFEDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.78, ALogP 3.39, HBA 3, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: KALJZHYDUIZASO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.17, ALogP 1.7, HBA 2, HBD 3, PSA 67.15, QED 0.38
Compound (SMILES): O=C(NC1CC1)C1CCN(C(=O)c2ccccc2Cl)CC1
InChIKey: YIXVYBFENAFOEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.79, ALogP 2.47, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: QMGAHUZCBCPHOO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.51, ALogP 2.74, HBA 5, HBD 3, PSA 117.51, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)CC1
InChIKey: UYQMOBQEVYUWLL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.5, ALogP 0.55, HBA 6, HBD 2, PSA 124.7, QED 0.73
Compound (SMILES): COc1ccc2oc(=N)c(C(=O)Nc3ccccc3Cl)cc2c1
InChIKey: SWOFVEOCSJGUDV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.76, ALogP 3.83, HBA 4, HBD 2, PSA 75.32, QED 0.77
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2nc(-c3cnccn3)no2)CC1
InChIKey: GMZRPRJBQZASIK-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 405.38, ALogP 3.03, HBA 7, HBD 1, PSA 88.17, QED 0.71
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC(C)C1)c1ccc2c(c1)OCO2
InChIKey: XTGFNCTVJWOJHT-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 479.53, ALogP 4.32, HBA 7, HBD 0, PSA 87.44, QED 0.49
Compound (SMILES): CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SC)nc21
InChIKey: NPWPMBIBNWIXIZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.48, ALogP 3.72, HBA 7, HBD 0, PSA 39.82, QED 0.42
Compound (SMILES): CCOCC(=O)Nc1cccc(OC)c1
InChIKey: DTRXXUMXRCKJLK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 209.24, ALogP 1.67, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: KAJHLAFVABKIFU-NRFANRHFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.6, ALogP 4.42, HBA 5, HBD 3, PSA 113.18, QED 0.38
Compound (SMILES): N#Cc1cc(-c2ccccc2)[nH]c1-c1nccc2ccccc12
InChIKey: SDDXNUASCRUNBK-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 295.35, ALogP 4.77, HBA 2, HBD 1, PSA 52.47, QED 0.58
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC
InChIKey: FECIZTJDSCWCTD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.55, ALogP 4.84, HBA 6, HBD 1, PSA 86.63, QED 0.34
Compound (SMILES): O=C(NNC(=O)c1cccs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: GYOUMPPFYICOFV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.73, ALogP 2.38, HBA 5, HBD 2, PSA 101.34, QED 0.67
Compound (SMILES): O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)c1ccccc1
InChIKey: VEOQITXIFJWNLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 3.78, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CC1(C2(O)CC(c3ccccc3)ON2)CCCCC1
InChIKey: WAATWOCHYDDSSV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.36, ALogP 3.31, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CCC(C)NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: SWMOBUHHGCQSJK-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 375.44, ALogP 4.23, HBA 5, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(Cl)cc3)sc21
InChIKey: HEGDVHBPSHHNFL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.76, ALogP 4.56, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): NC(=NOC(=O)CCCC(=O)O)c1ncc(C(F)(F)F)cc1Cl
InChIKey: CKLLQGPXGIKQDN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.68, ALogP 2.17, HBA 5, HBD 2, PSA 114.87, QED 0.35
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F
InChIKey: LXQPFMSRGRGXKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.5, ALogP 1.27, HBA 5, HBD 3, PSA 120.6, QED 0.43
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(C)nc3ccccc3c2o1
InChIKey: YJXHHFIAOUNQMZ-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 353.47, ALogP 4.14, HBA 4, HBD 1, PSA 58.37, QED 0.66
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2C
InChIKey: GWVDTHXHROYBEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.54, ALogP 2.9, HBA 7, HBD 1, PSA 102.76, QED 0.56
Compound (SMILES): Cc1cc(C)n(CCCNC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1
InChIKey: VOAXZJSHJSBGJA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.46, ALogP 3.5, HBA 6, HBD 1, PSA 82.18, QED 0.6
Compound (SMILES): CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC(O)c1ccccc1
InChIKey: SZMPKPFIHMELAR-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 429.47, ALogP 4.08, HBA 5, HBD 2, PSA 88.77, QED 0.43
Compound (SMILES): O=C1N=Nc2c3ccccc3c(O)c3c(N4CCCCC4)ccc1c23
InChIKey: KCMDZSIUPJHYKH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 4.93, HBA 4, HBD 1, PSA 65.26, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(CN3CCCC3)CC2)c(C)c1
InChIKey: CMJZIODWWNXNKU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.46, ALogP 3.64, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCC(OC(C)=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIKey: NVRQCSAIOZHSQA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 281.26, ALogP 2.38, HBA 6, HBD 0, PSA 87.9, QED 0.48
Compound (SMILES): FC(F)(F)c1cnc(COc2cc(Cl)cc(Cl)c2)c(Cl)c1
InChIKey: DKPWEVSZPJKDAL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.56, ALogP 5.64, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: HKTHGWFQFRLVQC-ZEQRLZLVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 536.86, ALogP 6.84, HBA 3, HBD 1, PSA 74.68, QED 0.39
Compound (SMILES): CSc1nc2n(n1)C(c1cc(Br)ccc1F)C(C(=O)N(C)C)=C(C)N2
InChIKey: SNWWQRITSUDZLL-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 426.32, ALogP 3.28, HBA 6, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): CCOc1ccc(C(=O)NC(C)C2COc3ccccc3O2)cc1
InChIKey: LKFUWQYXVGRTPY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.38, ALogP 3.04, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): Cc1ccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c2cccnc12
InChIKey: ZRYFUTIHUVKZKZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.38, ALogP 4.08, HBA 4, HBD 1, PSA 76.29, QED 0.41
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cnc(C)cn2)cc1OCC
InChIKey: LLVGWRNQTBJNDQ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2540 nM (pChEMBL 5.59499979019165)
Descriptors: MW 329.4, ALogP 2.55, HBA 5, HBD 1, PSA 73.34, QED 0.81
Compound (SMILES): C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIKey: YTIKNPWFJZASCU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.37, ALogP 1.1, HBA 7, HBD 2, PSA 93.94, QED 0.63
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1cccs1
InChIKey: ZBWRRXATZZOORF-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 253.35, ALogP 2.23, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2F)c2ccc(F)cc12
InChIKey: HYDQXPLQCQYQMZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.87, ALogP 4.81, HBA 4, HBD 0, PSA 56.14, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1
InChIKey: YXWWDFSZAZOFPH-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 467.57, ALogP 3.39, HBA 8, HBD 1, PSA 115.84, QED 0.53
Compound (SMILES): C=C(C)CNC1=NN=C(c2cc(C)n(-c3ccc(C)cc3)c2C)CS1
InChIKey: POAIITJVVWBROG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.51, ALogP 4.38, HBA 5, HBD 1, PSA 41.68, QED 0.83
Compound (SMILES): COc1ccc(C2SCC(=O)N2c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1
InChIKey: JBYLQVKRGDJTQH-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 427.6, ALogP 4.79, HBA 6, HBD 0, PSA 55.32, QED 0.7
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2ccc(F)c(F)c2)nc2cncnc21
InChIKey: RYIOTUNNLPEDRY-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 394.38, ALogP 3.38, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2c(C)noc2C)cc1
InChIKey: XANIOHCCPSYWLQ-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 422.53, ALogP 4.25, HBA 6, HBD 1, PSA 82.18, QED 0.64
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1
InChIKey: CXPPNRBKPSJMBK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.5, ALogP 3.99, HBA 7, HBD 2, PSA 88, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)n(Cc3ccccc3)n2)cc1
InChIKey: GZFZAMBVPXTTJC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.34, ALogP 3.31, HBA 4, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Nc3ccccc3F)s2)cc1OC
InChIKey: VHXGBPULWUTXGT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.42, ALogP 3.93, HBA 6, HBD 2, PSA 85.37, QED 0.67
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C\c3ccsc3)S2)c(C)c1
InChIKey: WGWYGARVGVNBNW-RIYZIHGNSA-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 314.44, ALogP 4.45, HBA 4, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)CN(C(S)=Nc1ccccc1Cl)CC2
InChIKey: VYWTUUQQFSUNSR-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 362.88, ALogP 4.33, HBA 3, HBD 1, PSA 34.06, QED 0.5
Compound (SMILES): O=C(NCc1ccco1)/C(=C/C=C/c1ccccc1)NC(=O)c1ccco1
InChIKey: BSMNRFIKTFNOQQ-QGNYZNNNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.39, ALogP 3.52, HBA 4, HBD 2, PSA 84.48, QED 0.5
Compound (SMILES): Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cnccn1
InChIKey: UTGFJGZMLVNLHU-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 320.38, ALogP 0.22, HBA 8, HBD 0, PSA 86.03, QED 0.75
Compound (SMILES): COc1c(C)cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1C
InChIKey: NKXJAEIESOPODH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.41, ALogP 2.88, HBA 5, HBD 1, PSA 73.86, QED 0.92
Compound (SMILES): COC(=O)c1ccc(NCCc2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])c1
InChIKey: ATUMNUCZSFGITC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 397.46, ALogP 4.47, HBA 7, HBD 1, PSA 94.36, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Br)o1
InChIKey: XNHYSHHREHCMNZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.21, ALogP 5.04, HBA 3, HBD 2, PSA 54.27, QED 0.69
Compound (SMILES): Cc1nnc(SC(C)C(=O)NC2CCCc3ccccc32)n1-c1ccccc1
InChIKey: XLKMGMWVDTVXEX-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 392.53, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: UXQAXBOQLITAID-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 502.41, ALogP 3.12, HBA 6, HBD 2, PSA 113.93, QED 0.6
Compound (SMILES): CCCCN=C(S)N1CCn2cccc2C1c1cccnc1
InChIKey: CWOSFKBOIRDKQC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.46, ALogP 3.37, HBA 3, HBD 1, PSA 33.42, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)c(OC)c1
InChIKey: YKUWZRVSEVXTHZ-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.31, ALogP 3.13, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Br)c1
InChIKey: RHEHCYIXUWNOJN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.29, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: FREIBSMKJZCPBJ-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 460.94, ALogP 4.19, HBA 5, HBD 1, PSA 84.94, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2ccc(C)cc2)cc1Cl
InChIKey: ISGPUCBWZXMZTQ-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 463.99, ALogP 5.92, HBA 5, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): Cn1c(SCC(=O)N2CCCc3ccccc32)ncc(C(=O)Nc2ccccc2)c1=O
InChIKey: JNBKEKZYGYFHKM-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 434.52, ALogP 3.1, HBA 6, HBD 1, PSA 84.3, QED 0.49
Compound (SMILES): CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccco1
InChIKey: QQNBFEUBFZYPAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.39, ALogP 3.94, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(-n3cccc3)cc2)cc1OC
InChIKey: WBADOVWASCKSCT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.39, ALogP 3.42, HBA 4, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): COC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1cc(C)ccc1C
InChIKey: ABZOSAGKSZSRQP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.44, ALogP 3.13, HBA 5, HBD 2, PSA 85.25, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: DMQLUAUSVQWSAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 448.48, ALogP 2.88, HBA 7, HBD 2, PSA 119.39, QED 0.47
Compound (SMILES): O=C(NCCc1ccccc1)c1ccncc1
InChIKey: GPFZCAXPOCRRIN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.28, ALogP 2.05, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: ZYQOGMCVPTWEDR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.01, ALogP 3.9, HBA 8, HBD 2, PSA 113.94, QED 0.43
Compound (SMILES): Cc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1
InChIKey: FJTKCUZEXGPGFY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 475.57, ALogP 3.32, HBA 7, HBD 1, PSA 97.31, QED 0.46