lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCC1)C(c1ccco1)N(C(=O)c1ccco1)c1ccc(F)cc1
InChIKey: KIRNUXKDYXSZJD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.42, ALogP 4.46, HBA 4, HBD 1, PSA 75.69, QED 0.67
Compound (SMILES): CC1CC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2S1
InChIKey: CVLKDJVNUKISJX-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 370.43, ALogP 3.27, HBA 5, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): Cn1c(SCc2ccccc2)nc(C(F)(F)F)cc1=O
InChIKey: WRUCVIHPOOBJCI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.31, ALogP 3.09, HBA 4, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1Sc1ccccc1
InChIKey: KOFSSDQVCBBJDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.43, ALogP 5.02, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C(NNc1nc2cc3c(cc2s1)OCCO3)c1ccccc1
InChIKey: HXNFCTJDBFLZSH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.37, ALogP 2.82, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): CCOC(=O)Cc1nnn(CC(=O)OCC)n1
InChIKey: GRUKPNGAVYIEAX-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 242.24, ALogP -0.66, HBA 8, HBD 0, PSA 96.2, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIKey: ZGCQPOBEHTYVBA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.46, ALogP 2.02, HBA 5, HBD 2, PSA 93.73, QED 0.75
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Br)o1
InChIKey: WGZASVGGEZKLCY-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 473.31, ALogP 4.04, HBA 6, HBD 2, PSA 114.19, QED 0.45
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1
InChIKey: ZQWIPAAHUNRVKJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.49, ALogP 3.21, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3c(F)cccc3Cl)c3nc(C)ccc3c2=O)cc1
InChIKey: DFUWUIAYKDYTIQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.87, ALogP 5.09, HBA 4, HBD 0, PSA 51.96, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)c1
InChIKey: QEUVSSDXIYEZCN-ZDUSSCGKSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.41, ALogP 2.84, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: GQSWRZXYRMATDC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.79, ALogP 3.72, HBA 4, HBD 0, PSA 42.85, QED 0.49
Compound (SMILES): Cn1cc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: DYMICQQQSNRLDZ-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 347.42, ALogP 2.71, HBA 4, HBD 0, PSA 45.55, QED 0.54
Compound (SMILES): CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)CC1
InChIKey: AGJCOJYCWWGYKI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.56, ALogP 2.95, HBA 10, HBD 0, PSA 106.76, QED 0.41
Compound (SMILES): CC(C)CC(N)C1(c2ccc(Cl)cc2)CCC1.Cl
InChIKey: KHRVYINTXCWNRF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 251.8, ALogP 4.14, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): Cc1ccc(CC(=O)NCC(c2ccco2)N(C)C)cc1C
InChIKey: XYBVOSAZFBEJTL-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 300.4, ALogP 2.86, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): CCCN1C(=O)N(c2cccc(C)c2)C(C)(O)CC1(C)C
InChIKey: FOTASIVLDPUVDI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.41, ALogP 3.52, HBA 2, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)c2cnc(O)nc2O)C1C
InChIKey: BMHDGPZMIKRYQZ-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 323.35, ALogP 0.99, HBA 7, HBD 3, PSA 121.64, QED 0.71
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)c(OCC(=O)N(C)C)c1
InChIKey: UOKXTAJPGPGFKH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.35, ALogP 2.39, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): Nc1cc2c(cc1Cl)N(Cc1ccccc1)C(=O)CO2
InChIKey: DRCZMZDIQJVVCA-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 288.73, ALogP 2.85, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): O=C(c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O)N1CCN(c2ccccn2)CC1
InChIKey: UFPSCPPSMMIRQP-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 483.55, ALogP 1.32, HBA 8, HBD 1, PSA 116.17, QED 0.59
Compound (SMILES): CSc1nc(O)c2cc3c(nc2n1)-c1cc(C)ccc1OC3O
InChIKey: DUDRNQSELWIQFS-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 327.37, ALogP 2.81, HBA 7, HBD 2, PSA 88.36, QED 0.52
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)CSc3nncs3)c2C)cc1
InChIKey: LCGMLPPGXVKXSO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.48, ALogP 4.23, HBA 6, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1
InChIKey: GAPJDZMJFAYXSQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.32, ALogP 3.34, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1
InChIKey: RSJXAVYTSIBCGY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.89, ALogP 3.3, HBA 6, HBD 1, PSA 118.85, QED 0.47
Compound (SMILES): CNC(=O)c1ccsc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: KTLTYOTVQCLRRK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.85, ALogP 4.23, HBA 4, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: MUOQKDNNXIARJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.35, ALogP 2.35, HBA 5, HBD 1, PSA 83.64, QED 0.8
Compound (SMILES): CNC(=O)COC(=O)c1ccccc1Oc1ccccc1
InChIKey: FHBONTZZIKDFDY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.3, ALogP 2.38, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C(CSc1nc2ccccc2nc1Cc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: CSHHDYKYPNSYIB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 454.6, ALogP 4.66, HBA 5, HBD 0, PSA 49.33, QED 0.4
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCc1ccc2c(c1)OCO2
InChIKey: XBWQMRXGOPGRJI-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 516.55, ALogP 4.15, HBA 7, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): CCN(CC)C(=O)Sc1cccc2cccnc12
InChIKey: FVKDPEMETBULSK-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 260.36, ALogP 3.79, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1cccc(Cl)c1
InChIKey: JAOKEUBEZGGCLU-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 394.82, ALogP 4.47, HBA 7, HBD 0, PSA 79.13, QED 0.46
Compound (SMILES): CSc1ccc(CN2CCN(C(=O)COc3cccc(C)c3)CC2)cc1
InChIKey: ULURIRAGWIISQU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.52, ALogP 3.44, HBA 4, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): Cc1snc2sc(C(=O)c3ccc(Br)cc3)c(N)c12
InChIKey: IBGCCJPSMROWRG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.27, ALogP 4.24, HBA 5, HBD 1, PSA 55.98, QED 0.7
Compound (SMILES): Cl.Cn1nnnc1SCCNCc1cc(Cl)ccc1OCc1ccccc1
InChIKey: OLPIZHNLNKDEOD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.91, ALogP 3.32, HBA 7, HBD 1, PSA 64.86, QED 0.45
Compound (SMILES): COc1ccc(C(O)P(=O)(O)CCc2ccccc2)cc1
InChIKey: DPXGQGCYSAUEKH-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 306.3, ALogP 3.2, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CC(C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2
InChIKey: FNVMOGQARBZSIR-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.43, ALogP 3.52, HBA 5, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COC(=O)c1cn(C(=O)c2ccco2)c2ccccc12
InChIKey: VKRNCNLYDGJIRZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 269.26, ALogP 2.71, HBA 5, HBD 0, PSA 61.44, QED 0.67
Compound (SMILES): CCNCCC(CCC(C)C)c1ccc2c(c1)OCO2
InChIKey: FZIPBALKOKMKJE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.41, ALogP 3.93, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): C=CCn1c(SCc2c(F)c(F)c(F)c(F)c2F)nc(O)cc1=O
InChIKey: HOKCLUYKELKXSI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.3, ALogP 3.12, HBA 5, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(Cc2ccccc2F)s1
InChIKey: NFNQBHNPIONCQF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.37, ALogP 3.91, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): Cc1cc2c(n1-c1ccc(C(=O)O)cc1)CCCCC2
InChIKey: GHFQGKGCAPQKPZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.34, ALogP 3.75, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(CN(CCO)Cc2ccccc2)c1
InChIKey: VPCMRLOIFRDSFP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.33, ALogP 2.59, HBA 4, HBD 1, PSA 66.61, QED 0.63
Compound (SMILES): COCC1CCN(Cc2nc(COc3ccccc3)no2)C1
InChIKey: BDUPGDYWXOAIDO-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 303.36, ALogP 2.12, HBA 6, HBD 0, PSA 60.62, QED 0.78
Compound (SMILES): Cc1ccc(CCNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc1
InChIKey: WWTJYILKYLHCLW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.56, ALogP 4.13, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC
InChIKey: WEMNDUNLRUWZOS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 550.92, ALogP 5.03, HBA 6, HBD 2, PSA 102.96, QED 0.36
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC3C(=O)Nc3ccccc3C)sc2n1
InChIKey: JDMOBGUWLKNGMJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.45, ALogP 2.38, HBA 7, HBD 1, PSA 79.6, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1
InChIKey: AXIDQOJUZAQHIY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.5, ALogP 3.43, HBA 6, HBD 1, PSA 73.22, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2cscn2)cc1)C1CCCN(Cc2ccc(CO)o2)C1
InChIKey: KWEVFVDUDSCOMF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.5, ALogP 3.75, HBA 6, HBD 2, PSA 78.6, QED 0.66
Compound (SMILES): C=CCN1C(=O)C(O)(CC(=O)c2ccc(OC)cc2OC)c2cc(Br)ccc21
InChIKey: WDAXDFFXOSKWNK-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.3, ALogP 3.46, HBA 5, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)N2CCC(C)CC2)cc1
InChIKey: KGNCRMDSYFPCOF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.57, ALogP 4.88, HBA 4, HBD 0, PSA 46.09, QED 0.57
Compound (SMILES): CC(C)c1ccc(CC(NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1
InChIKey: WVLWZIHQVUJAFN-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 368.43, ALogP 2.35, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2cccc(C)c2C)sc2c1CCC(CC)C2
InChIKey: HCKVUXZRMSTOPB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.56, ALogP 5.07, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(N)nc3n2)cc1
InChIKey: WTAKILPHJPKHOL-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 309.25, ALogP 2.4, HBA 6, HBD 1, PSA 78.33, QED 0.79
Compound (SMILES): Cc1nc(NCC2CCCO2)c2oc3ccccc3c2n1
InChIKey: YSXNHCCZMHVTJV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 283.33, ALogP 3.28, HBA 5, HBD 1, PSA 60.18, QED 0.8
Compound (SMILES): O=C(CCCOc1ccccc1)NCCc1ccccc1
InChIKey: QQKOZHMLNCZOGL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 17271 nM (pChEMBL 4.760000228881836)
Descriptors: MW 283.37, ALogP 3.2, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1cc(-c2nnn(CC#N)n2)ccc1OCc1ccccc1
InChIKey: LYMOVPXENGQVGZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.34, ALogP 2.45, HBA 7, HBD 0, PSA 85.85, QED 0.69
Compound (SMILES): O=C(NCc1ccccn1)c1c(Cl)cccc1Cl
InChIKey: FDVCZYAKJYNORO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.14, ALogP 3.32, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(-n3c(C)ccc3C)c3c(F)cccc32)cc1OC
InChIKey: AESDNHPEUNHOQG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.47, ALogP 3.84, HBA 7, HBD 0, PSA 75.35, QED 0.48
Compound (SMILES): O=C(NN=C(S)Nc1ccc(F)cc1)C1[C@H]2CCCC[C@@H]12
InChIKey: XRGUJHZJKWLVAC-FUNVUKJBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.39, ALogP 2.99, HBA 2, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CCc1cc(O)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: GFBNDGXVMMMWGY-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  11953 nM (pChEMBL 4.922999858856201)
Descriptors: MW 347.4, ALogP 2.25, HBA 7, HBD 2, PSA 93.57, QED 0.63
Compound (SMILES): CC(C)c1ccccc1OCC(=O)NC1CCCc2ccccc21
InChIKey: FTSMFYCOJXCORG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.44, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): C=C(C)COc1ccc(-c2ncncc2Oc2ccc(OC)cc2)c(O)c1
InChIKey: UQGQNYXGFUXKHH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.4, ALogP 4.61, HBA 6, HBD 1, PSA 73.7, QED 0.62
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cnc(SC)nc2)CC1
InChIKey: CVLRQJYHVVASQZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.56, ALogP 3.81, HBA 7, HBD 0, PSA 64.55, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1nc(CSc2nnc(-c3ccoc3C)n2C)cs1
InChIKey: VIRDXNLHYXNDFQ-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 397.53, ALogP 5.18, HBA 8, HBD 1, PSA 68.77, QED 0.45
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIKey: XITUXJAXXWQYQM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.39, ALogP 2.33, HBA 5, HBD 2, PSA 101.57, QED 0.82
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc(Cl)cc3)c2c1
InChIKey: OAGSNYRVFYNODW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.84, ALogP 5.17, HBA 5, HBD 1, PSA 63.84, QED 0.54
Compound (SMILES): CC(C)C(C)(NC(=O)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O)C(N)=O
InChIKey: QGFGGZUIYLYFFS-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 421.4, ALogP 1.85, HBA 6, HBD 2, PSA 112.65, QED 0.74
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: OCNARWYXAMJHCJ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 14257 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.36, ALogP 2.77, HBA 8, HBD 1, PSA 137.71, QED 0.61
Compound (SMILES): CCCCN(CC)C(=O)c1cc2cc3ccc(Cl)cc3nc2o1
InChIKey: SOUYPAJCUUWYHM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.82, ALogP 4.9, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CN2CCCCC2C)CCCC1
InChIKey: NMVJJEDURJILIY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.51, ALogP 4.06, HBA 3, HBD 1, PSA 28.4, QED 0.91
Compound (SMILES): CCCc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1Cl
InChIKey: GIUSZZFJMOEGOA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.82, ALogP 3.63, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CCNc1nc(NCC)nc(C(=O)NN)n1
InChIKey: DJFDYAHDZXILCI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.26, ALogP -0.66, HBA 7, HBD 4, PSA 117.85, QED 0.3
Compound (SMILES): COc1ccccc1NC(=O)Oc1cccc(OC(=O)c2ccccc2)c1
InChIKey: RXBOJLJFINKKEF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.37, ALogP 4.53, HBA 5, HBD 1, PSA 73.86, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCC2)c2cccc(F)c2)s1
InChIKey: HSAQIQCFJNNUCL-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 360.45, ALogP 3.9, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1ccnc(Oc2ccc(Cl)cc2)c1C#N
InChIKey: JVNLPDZDNQJGGZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.68, ALogP 3.41, HBA 4, HBD 0, PSA 55.14, QED 0.85
Compound (SMILES): CCCCC(=O)Nc1c(-c2cccc(OC)c2)c(=O)c2ccccc2n1C
InChIKey: BKCLJABTEHTQBV-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 364.45, ALogP 4.34, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): CCCCc1nnc(NC(=O)CSc2nc(=O)cc(N)n2-c2cccc(C)c2)s1
InChIKey: URXYABPXLWHPEI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 430.56, ALogP 3.05, HBA 9, HBD 2, PSA 115.79, QED 0.42
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1
InChIKey: MIRSJNACEXZPPU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.38, ALogP 2.9, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CC(O)Cc1nsc(NC(=O)c2ccc(Br)o2)n1
InChIKey: DVIAXNWRWACRKS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.18, ALogP 2.07, HBA 6, HBD 2, PSA 88.25, QED 0.89
Compound (SMILES): Cn1cnnc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: PRPVZVOPIAOHCE-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 352.42, ALogP 2.75, HBA 6, HBD 0, PSA 68.09, QED 0.4
Compound (SMILES): Cc1ccc(Cn2c(NS(=O)(=O)c3ccccc3)nc3ccccc32)cc1
InChIKey: UTTJUMUSSCYMEV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.47, ALogP 4.19, HBA 4, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)c2cccnc2)s1
InChIKey: HOJAIADLNUILOS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.34, ALogP 2.48, HBA 5, HBD 1, PSA 67.77, QED 0.9
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2ccccc2oc1=O
InChIKey: SCEWFLIAMZCARX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 297.31, ALogP 1.81, HBA 5, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)[O-].[K+]
InChIKey: QRSPJBLLJXVPDD-UHFFFAOYSA-M
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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 389.48, ALogP 1.41, HBA 5, HBD 2, PSA 89.95, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1
InChIKey: IKICADYQKYTSEO-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 390.46, ALogP 5.23, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCOC)cc1
InChIKey: ASLUQSGVXQXSGX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.52, ALogP 3.92, HBA 8, HBD 1, PSA 95.59, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)n1
InChIKey: RBYQULBDJNYMGO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 335.25, ALogP 3.26, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): Cc1nn(-c2cc(N3CCCCCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12
InChIKey: CQUVPBUCERJYIO-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 378.43, ALogP 3.98, HBA 6, HBD 0, PSA 81.27, QED 0.51