lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(C)c1NC(=O)CN1C(=O)c2cccc3cccc1c23
InChIKey: GWMJDOHYGSUOJK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.41, ALogP 4.31, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccccc1CNC(=O)CCc1ccccc1
InChIKey: SVSGEVVBWBPTFI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 269.34, ALogP 2.94, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc3ccccc3)C=C21
InChIKey: OHWXWHOQIPJOJU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.61, ALogP 5.48, HBA 3, HBD 0, PSA 57.69, QED 0.42
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIKey: DIHDSEMUVWKYSB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.46, ALogP 4.02, HBA 6, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): N=C(Cc1cccc2ccccc12)NOC(=O)c1ccc2c(c1)OCO2
InChIKey: FUMKFQKEOWMFRE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 3.45, HBA 5, HBD 2, PSA 80.64, QED 0.43
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NGLQKZHCEDXUSV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 494.93, ALogP 2.61, HBA 6, HBD 1, PSA 109.85, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO
InChIKey: OTKJDMGTUTTYMP-MSOLQXFVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.52, ALogP 4.15, HBA 3, HBD 3, PSA 66.48, QED 0.38
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CC3CCC2C3)c1
InChIKey: VMNUJZBAOUTBFJ-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 243.35, ALogP 3.68, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC1CCN(CCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: GMFLVQKKBVBZNS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.43, ALogP 4.46, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sccc2C(N)=O)cc1
InChIKey: OQJYHQVPHBSSOA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.52, ALogP 2.66, HBA 5, HBD 2, PSA 109.57, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: JRCWZYHESMMDFJ-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 459.91, ALogP 3.53, HBA 7, HBD 1, PSA 115.32, QED 0.42
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)NCCC1=CCCCC1
InChIKey: ORUNBLPOMHMDDD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.4, ALogP 3.03, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccc(F)cc4)c(=O)c3c2)CC1
InChIKey: WMKCNDRXXJJFSW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.53, ALogP 3.02, HBA 4, HBD 2, PSA 99.34, QED 0.62
Compound (SMILES): Cn1c(CO)cnc1S(=O)(=O)Cc1c(Cl)cccc1Cl
InChIKey: RLMZAKGBCZMVDO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.21, ALogP 2.19, HBA 5, HBD 1, PSA 72.19, QED 0.93
Compound (SMILES): CCOc1ccc(Nc2ncnc3c2nc2n3CCCC2)cc1
InChIKey: ABKCIVRXZREFGL-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 309.37, ALogP 3.3, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)SC1=S
InChIKey: UEKDFNOPUBCLCP-FRKPEAEDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 454.36, ALogP 4.86, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): NC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: ZTIZBWZVKKXCOO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.29, ALogP 2.16, HBA 4, HBD 3, PSA 102.68, QED 0.81
Compound (SMILES): COc1ccc2c(c1)OC13CCN(C)CC1C2C(C(=O)c1ccc(F)cc1)C(=O)N3
InChIKey: OCELDCZZMPZZKW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 410.45, ALogP 2.59, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)cc1
InChIKey: OVOHIUIHCANOLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 539.55, ALogP 3.75, HBA 10, HBD 1, PSA 130.48, QED 0.33
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(C)cc1
InChIKey: UUTOABSQIKOQKW-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 489.6, ALogP 4.41, HBA 8, HBD 1, PSA 91.04, QED 0.28
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1
InChIKey: FAYBXLDJSJPFDR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.47, ALogP 2.92, HBA 6, HBD 1, PSA 105.02, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCN1CCOCC1
InChIKey: FRJXHQZNUPJVOW-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 403.46, ALogP 2.51, HBA 8, HBD 1, PSA 97.81, QED 0.64
Compound (SMILES): Br.Cc1ccnc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: OIJISVBAOMXYCU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.8, ALogP 4.91, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: UTVLFQJTGRGDDM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): CC1(C)CC(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC(C)(C)N1
InChIKey: LJSVVYLZNGSONR-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 352.54, ALogP 3.57, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCC(CO)NCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br
InChIKey: CRPWAPUJANUYFV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 465.39, ALogP 3.06, HBA 5, HBD 3, PSA 79.82, QED 0.45
Compound (SMILES): COc1cccc(NC(S)=NCCC(c2ccccc2)c2ccccc2)c1
InChIKey: ZTQVXCWBAVXCSE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.52, ALogP 5.62, HBA 2, HBD 2, PSA 33.62, QED 0.32
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NC1CCCCC1)CCC2)c1ccco1
InChIKey: ZUKFPGSTLOZWHV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.46, ALogP 4.14, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCCc2ccccc2)n1-c1ccc(F)cc1
InChIKey: CPEMKPFNORBDGA-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 449.56, ALogP 3.79, HBA 6, HBD 1, PSA 64.74, QED 0.4
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1OC
InChIKey: WUMIAGIXRMYTIN-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 360.44, ALogP 2.36, HBA 5, HBD 0, PSA 59.08, QED 0.84
Compound (SMILES): OCC1CCCCN1C(S)=Nc1ccc(Cl)cc1Cl
InChIKey: FDURVZJKOGBLLJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.26, ALogP 3.76, HBA 2, HBD 2, PSA 35.83, QED 0.49
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)NCCc3ccccc3)sc2c1
InChIKey: MGIQDMGIVQACIP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.85, ALogP 4.84, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccco3)ccc2OC(=O)c2ccco2)cc1
InChIKey: WZNOHZMMEGQISW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.44, ALogP 4.45, HBA 8, HBD 0, PSA 113.02, QED 0.31
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PBEHCJAJPAEXEE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.27, ALogP 2.66, HBA 5, HBD 0, PSA 80.06, QED 0.69
Compound (SMILES): Cn1c(=O)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O
InChIKey: HBYVVUWMCILWKJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.58, ALogP 2.75, HBA 11, HBD 2, PSA 124.9, QED 0.29
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: CWZIYVXPDFYSFS-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 451.42, ALogP 2.55, HBA 6, HBD 0, PSA 63.37, QED 0.57
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIKey: LTKUZUUODZYFSP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.84, ALogP 4.64, HBA 5, HBD 2, PSA 110.57, QED 0.49
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: QDEYZNPXDDYJFN-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 411.87, ALogP 3.58, HBA 5, HBD 2, PSA 118.41, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)CSC2c2cccc(F)c2)cc1
InChIKey: OMPQCAYYWNEBAO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.36, ALogP 3.61, HBA 3, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)C(NC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccc(OC)cc2)cc1
InChIKey: HSMGHNMLSJBQNN-CPSFFCFKSA-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 460.49, ALogP 3.94, HBA 6, HBD 2, PSA 95.12, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)NNc2nc(C)cc(C)n2)cc1[N+](=O)[O-]
InChIKey: NTZQBPTZXLIUQG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.36, ALogP 1.32, HBA 8, HBD 2, PSA 136.35, QED 0.59
Compound (SMILES): O=C(CSCc1ccccc1)NCCCN1CCOCC1
InChIKey: DRZUHQTUBUGFER-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.45, ALogP 1.76, HBA 4, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): COCCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1
InChIKey: INPGWKYHMDDXMR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.52, ALogP 2.07, HBA 6, HBD 2, PSA 113.77, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1F
InChIKey: PYCWXYJRUQRBQD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.51, ALogP 3.13, HBA 7, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): CN(C)/C=C1\SC(=S)N(N2C(=O)C3C4C=CC(C4)C3C2=O)C1=O
InChIKey: NNSTYYQFKPMQNE-TWGQIWQCSA-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 349.44, ALogP 0.97, HBA 6, HBD 0, PSA 60.93, QED 0.32
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1
InChIKey: MDFADVWUTUMJKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.54, ALogP 1.73, HBA 6, HBD 0, PSA 91.14, QED 0.73
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1
InChIKey: BBNLAEYFZVWPQM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.48, ALogP 3.69, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): COc1ccc(C2/C=C\CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: ZCIOPRFMEZTYMH-IHWYPQMZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 527.52, ALogP 6.03, HBA 3, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCc3ccccc3C2)c1
InChIKey: TYJGRNSJIKOBQF-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 294.35, ALogP 3.48, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCCOC(=O)C(C)n1nnc2sc(-c3ccccc3)cc2c1=O
InChIKey: MQPARTDXJFQGAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.41, ALogP 3.03, HBA 7, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1C
InChIKey: MGSGPOQFTJLDMS-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 494.56, ALogP 4.13, HBA 7, HBD 1, PSA 106.15, QED 0.35
Compound (SMILES): N#C/C(=C/c1ccccc1Cl)c1nc2ccccc2c(=O)[nH]1
InChIKey: WGXTWNFYDMMINH-XFXZXTDPSA-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 307.74, ALogP 3.64, HBA 3, HBD 1, PSA 69.54, QED 0.73
Compound (SMILES): Cc1nc(Cl)c2c(n1)N(CC(N)=O)C(=O)CO2
InChIKey: FWCGEIYOWVKEAP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.65, ALogP -0.35, HBA 5, HBD 1, PSA 98.41, QED 0.73
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cs1)NCc1ccco1
InChIKey: VEGHCJCATXMVKW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.43, ALogP 3.81, HBA 5, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnccn1
InChIKey: HDKDSKLMLWJALC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.39, ALogP 1.73, HBA 9, HBD 1, PSA 104.05, QED 0.68
Compound (SMILES): COC(=O)C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: QEXASPKBAFBENR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 403.38, ALogP 2.43, HBA 5, HBD 1, PSA 83.91, QED 0.78
Compound (SMILES): COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3
InChIKey: IXRKDGGGFFCRIR-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 257.29, ALogP 2.72, HBA 3, HBD 1, PSA 51.32, QED 0.85
Compound (SMILES): C#CCCCCCCCCCCCC(=O)CC(O)COC(C)=O
InChIKey: HZHSVQVECJXVRP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 324.46, ALogP 3.79, HBA 4, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC(=O)c1c(S)nc(-c2ccccc2)nc1N1CCCC1
InChIKey: ZLELLENQJOISGK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.4, ALogP 3.24, HBA 5, HBD 1, PSA 46.09, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(F)cc2C)cs1
InChIKey: MUNIDLZYEUSQHK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.31, ALogP 3.76, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1C(N)=O
InChIKey: BDIITGPCIQCXIY-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 414.87, ALogP 3.53, HBA 5, HBD 3, PSA 110.25, QED 0.56
Compound (SMILES): O=C(CC(c1cccs1)N1Cc2ccccc2C1=O)Nc1ccc(F)c(Cl)c1
InChIKey: YEJZZGHNRRDWPU-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 414.89, ALogP 5.27, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12
InChIKey: LCYAEXACVIWYDO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 482.53, ALogP 2.71, HBA 8, HBD 1, PSA 105.09, QED 0.42
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)c1
InChIKey: KEXACDMYXIREGI-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 378.48, ALogP 2.95, HBA 5, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)cc1Cl
InChIKey: CVKKEGICTNRPSR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.86, ALogP 3.07, HBA 8, HBD 2, PSA 114.52, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)ccn2)cc1
InChIKey: MOAIGLZCYFZHBG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.3, ALogP 3.04, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1cc2n(n1)C(c1c[nH]c3ccccc13)Nc1ccccc1-2
InChIKey: ASBMTIXDUWPLHG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.37, ALogP 4.31, HBA 3, HBD 2, PSA 45.64, QED 0.55
Compound (SMILES): Oc1ccc(CNc2ccc(C(F)(F)F)cc2Cl)c2cccnc12
InChIKey: UQPQBZOYZKMTKG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CC(C)Nc1nc(NNc2nc(Cl)nc(NC(C)(C)C)n2)nc(NC(C)C)n1
InChIKey: MUVBQRCZRFBJKH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 409.93, ALogP 3, HBA 11, HBD 5, PSA 137.49, QED 0.41
Compound (SMILES): N=C1S/C(=C\c2ccco2)C(=O)N1c1nccs1
InChIKey: RJHAJQSWEUEPCY-FFIYZWDUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.33, ALogP 2.79, HBA 6, HBD 1, PSA 70.19, QED 0.86
Compound (SMILES): CCN1C(=O)Cc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: FBAHBKPHJGAOAM-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 310.38, ALogP 0.62, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: LHFDKSKDEOSZCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.4, ALogP 3.01, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): COc1ccc(C(=O)c2ccc(OC)c(N)c2)cc1N
InChIKey: BQHONQTZEHHWKX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.3, ALogP 2.1, HBA 5, HBD 2, PSA 87.57, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)C(=O)NCCCN2CCCC2=O)c1
InChIKey: KFAVJOKDFXSRHD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.36, ALogP 0.76, HBA 4, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NC3CCCCC3)noc1-2
InChIKey: RGMBHEHSMSYQBO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.4, ALogP 3.51, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CSc1nsc(SC)c1NC(=O)OC1CCCCC1
InChIKey: ZDAXBGSTCIHOHL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.49, ALogP 4.47, HBA 6, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): COC(=O)C(=Cc1cc(Br)c(OC)c(Br)c1)C(=O)OC
InChIKey: JJHCRKZTQUIIFR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.04, ALogP 2.95, HBA 5, HBD 0, PSA 61.83, QED 0.33
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)NC2CCCc3ccccc32)n1
InChIKey: NGRGXSJKIPHPBQ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.48, ALogP 3.42, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)Nc4ccc(Cl)cc4)cc32)cc1
InChIKey: XDMXAHKDEHEHEF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.95, ALogP 6.01, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 36320 nM (pChEMBL 4.440000057220459)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1
InChIKey: KRVIZZNNXDEORG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.52, ALogP 2.31, HBA 8, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): CC(c1ccccc1)N(CCC(c1ccccc1)C1CCOC(C)(C)C1)C(=O)c1ccco1
InChIKey: XQPMDJXRXKQOOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.6, ALogP 6.86, HBA 3, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSC2=NCCS2)c1
InChIKey: XQDFMIIMGIQOLM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.42, ALogP 2.48, HBA 6, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCc2ccccc2C1
InChIKey: QJIYHKNUDOFFGS-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.45, ALogP 5.1, HBA 2, HBD 0, PSA 33.2, QED 0.5
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1
InChIKey: MSRVWNZTJKPDQI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.84, ALogP 5.17, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): Cc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)c1csnn1
InChIKey: UZPYRQHHFXSWMT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 380.47, ALogP 2.85, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccccn2)cc1
InChIKey: XAGRFKFUCPALNV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.39, ALogP 2.61, HBA 7, HBD 2, PSA 93.96, QED 0.74