lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1cccc(C(F)(F)F)c1.[Cl-]
InChIKey: QVDUSKCLXACRLD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.41, ALogP 4.16, HBA 3, HBD 2, PSA 71.31, QED 0.38
Compound (SMILES): COc1ccc(/C=C2/SC(=O)NC2=O)cc1
InChIKey: VRUKGUBMRBLJJW-RMKNXTFCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.26, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1N1CCOCC1
InChIKey: YKLCAQZKCMMMLA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 428.56, ALogP 2.75, HBA 6, HBD 2, PSA 73.91, QED 0.63
Compound (SMILES): O=c1n(-c2ccccc2)c(=O)n2n1CCC2
InChIKey: MBANSQWKBOBYMA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.23, ALogP 0.2, HBA 5, HBD 0, PSA 48.93, QED 0.68
Compound (SMILES): CCCCNC(=O)C1CC(=O)N(C2CCCC2)C1
InChIKey: QAZXSKSVCWBMDW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 252.36, ALogP 1.69, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): Cc1ccc(-n2nc(-c3cccnc3)cc2C(=O)N2CCOCC2)c(C)c1
InChIKey: NCYFEXBOUQPVLO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.43, ALogP 3.02, HBA 5, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(C)C(=O)Cn1c(=O)cnc2ccccc21
InChIKey: FZRSHEZJJQZHJH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.43, ALogP 2.11, HBA 5, HBD 1, PSA 84.3, QED 0.74
Compound (SMILES): CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: MLXJGQRBXLLPIH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.97, ALogP 2.37, HBA 5, HBD 0, PSA 78, QED 0.68
Compound (SMILES): CCOc1cc(/C=C\c2nc(O)nc(O)c2[N+](=O)[O-])ccc1OC(C)CC
InChIKey: DSADXIMEVUBUNH-VURMDHGXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.38, ALogP 3.54, HBA 8, HBD 2, PSA 127.84, QED 0.53
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2cc3c(s2)CCC3)cc1
InChIKey: CPBRKBAJKVSYHF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.39, ALogP 2.13, HBA 5, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): CN(C)C(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1
InChIKey: WJAPAWGFPQYZHA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.48, ALogP 2.23, HBA 6, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cs1)Nc1nccs1
InChIKey: SJKDWTKQDUPHTR-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 333.46, ALogP 4, HBA 6, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)c1
InChIKey: TZQFJVVDPBAPKP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.48, ALogP 4.63, HBA 5, HBD 1, PSA 93.45, QED 0.36
Compound (SMILES): CCOc1ccc(-c2cnc3n2CCCCC3)cc1
InChIKey: PALRXTFYFQKSTE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.35, ALogP 3.68, HBA 3, HBD 0, PSA 27.05, QED 0.84
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: ZFGOVGZIQRUJKT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.46, ALogP 3.08, HBA 8, HBD 0, PSA 73.14, QED 0.48
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)cc1N
InChIKey: AMPBZZXDMZBUGU-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 279.73, ALogP 2.35, HBA 5, HBD 1, PSA 70.14, QED 0.87
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N4CCC(C(=O)NCCN(C)C)CC4)cc(C)nc23)cc1OC
InChIKey: GVUBOEQCHRBEEX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 480.61, ALogP 2.92, HBA 8, HBD 1, PSA 84.23, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc(SCC(=O)N2CCOCC2)nn1
InChIKey: GXFAVYJFVNELSP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.42, ALogP 2.1, HBA 6, HBD 0, PSA 64.55, QED 0.77
Compound (SMILES): CCc1cc(-c2nnc(S)n2-c2ccccc2C)cs1
InChIKey: GFYJHEVVVJPRLV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.44, ALogP 4.16, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(C)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1
InChIKey: FFFYCRMIRCPWDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.51, ALogP 3.06, HBA 6, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): O=C(O)CCCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: BTFBXFKMCKLOBG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.24, ALogP 0.55, HBA 4, HBD 2, PSA 92.16, QED 0.83
Compound (SMILES): O=C(CSc1ccccn1)Nc1nc2c(ccc3ccccc32)s1
InChIKey: ZYOAVDRSYXJCSD-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 351.46, ALogP 4.58, HBA 5, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1
InChIKey: HOABQTBDOCOPBP-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 440.98, ALogP 3.52, HBA 6, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): Cc1nn(C(C)C(=O)N2CCCCC2)c(=O)c2c1sc1ccccc12
InChIKey: DOTOMXRXJJNUOG-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 355.46, ALogP 3.49, HBA 5, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cc3ccc(NC4=NC5CS(=O)(=O)CC5S4)cc3)CC2)c1
InChIKey: HWCDZWBDGDLJCP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 498.67, ALogP 2.88, HBA 7, HBD 1, PSA 82.08, QED 0.7
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC)c(Cn3nnc4ccccc43)c1)C(C#N)=C(N)O2
InChIKey: ZIWIFQWCVNJBCS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.5, ALogP 3.38, HBA 8, HBD 2, PSA 127.66, QED 0.47
Compound (SMILES): C=Cc1ccc(CN2C(=O)N(c3ccc(CC)cc3)S(=O)(=O)c3ccccc32)cc1
InChIKey: XJZBBPXMIJJFTC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 418.52, ALogP 5.23, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1ccccc1
InChIKey: ZPGNLZJITSLBES-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.42, ALogP 4.42, HBA 5, HBD 1, PSA 60.45, QED 0.64
Compound (SMILES): COc1cc2c(-c3ccc(C)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIKey: HOGQZKKOTNSMDO-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 409.49, ALogP 5.87, HBA 5, HBD 0, PSA 49.17, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIKey: CGAOXSZEALULKE-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 5818 nM (pChEMBL 5.239999771118164)
Descriptors: MW 333.17, ALogP 4.54, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): CCOc1ccc(CC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cc1OCC
InChIKey: QVDHDWODYMCWLI-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 476.55, ALogP 4.68, HBA 4, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CC1CC1C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIKey: UDWDRPWFRONUER-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.28, ALogP 0.8, HBA 5, HBD 2, PSA 97.64, QED 0.78
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: NEQPWXUKJSEYQR-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 416.54, ALogP 3.45, HBA 4, HBD 0, PSA 66.92, QED 0.72
Compound (SMILES): COCCNS(=O)(=O)c1cc(OC)c(Cl)cc1Cl
InChIKey: HLEOXMYTVQUXOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.19, ALogP 1.93, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1ccc(CCOC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: LLDPMIDFXSUMTP-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 382.24, ALogP 3.52, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): CN=C(S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: WXUSHHJQSJVXEJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.92, ALogP 3.5, HBA 4, HBD 1, PSA 31.73, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: YRHDAVZQMSEEIT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.39, ALogP 2.35, HBA 6, HBD 1, PSA 90.93, QED 0.84
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)N1CCN(c2ccccc2)CC1
InChIKey: HSEDDFBNRBEBND-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.53, ALogP 2.63, HBA 8, HBD 0, PSA 79.52, QED 0.45
Compound (SMILES): CC(=O)Nc1nc(SCC(=O)NCc2ccc(F)cc2)nc(O)c1NC(=O)c1cccs1
InChIKey: FBUXMBPZQPDFQH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.53, ALogP 3, HBA 8, HBD 4, PSA 133.31, QED 0.29
Compound (SMILES): CCCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: OMWXFJSPQORYQO-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 426.47, ALogP 2.82, HBA 7, HBD 1, PSA 97.29, QED 0.4
Compound (SMILES): C/C=C/C=C/[C@H]1Cc2cc(O)cc(O)c2O1
InChIKey: WTFIFQXTQCYJKU-JWVODRKRSA-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 218.25, ALogP 2.53, HBA 3, HBD 2, PSA 49.69, QED 0.75
Compound (SMILES): CCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCCOCC
InChIKey: PFOMQADCLJLBHE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.43, ALogP 2.68, HBA 5, HBD 2, PSA 85.89, QED 0.52
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CCC2(CC1)OCCO2
InChIKey: XRSSFDRCVUAEFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.52, ALogP 2.77, HBA 7, HBD 0, PSA 78.59, QED 0.47
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3ccc4nonc4c3)C2)cc1OC
InChIKey: ZRBRKQCUIBAZNT-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.43, ALogP 3.33, HBA 7, HBD 0, PSA 77.69, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)cc1OC
InChIKey: HMDKXOPIHITFPB-YWVMSBELSA-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 469.45, ALogP 1.75, HBA 8, HBD 2, PSA 131.83, QED 0.58
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)cc2)C1=S
InChIKey: DLNNYXZKPOLYDU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.55, ALogP 3.09, HBA 5, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1
InChIKey: BGSVSADZEMUBIT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.56, ALogP 3.49, HBA 8, HBD 1, PSA 106.54, QED 0.55
Compound (SMILES): COc1ccc(CCNc2oc(/C=C/c3ccc(OC)c(OC)c3)nc2C#N)cc1
InChIKey: ZWFWXINLOQAMDC-YRNVUSSQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 405.45, ALogP 4.4, HBA 7, HBD 1, PSA 89.54, QED 0.56
Compound (SMILES): CN1CCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: FHRBEEYDMINPPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.38, ALogP 2.77, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC2=NC(=O)C(c3ccccc3)C(=O)N2)cc1
InChIKey: SSOPIFHIQSGYFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.48, ALogP 0.8, HBA 6, HBD 3, PSA 147.79, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1
InChIKey: GAQVQHWMEURHLB-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 353.42, ALogP 2.52, HBA 4, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): OC1(C(F)(F)F)CC(O)(C(F)(F)F)n2nc(-c3ccccc3)cc2N1
InChIKey: PMLQNCYFCMZPGS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.25, ALogP 2.82, HBA 5, HBD 3, PSA 70.31, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIKey: YOZAGXGIIZEQNG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.99, ALogP 3.89, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): COc1ccc(CCN(Cc2cc3cccc(C)c3nc2O)C(=O)NC2CCCCC2)cc1OC
InChIKey: PGINLAJTAFMTHG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.61, ALogP 5.35, HBA 5, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): O=c1nc2n(c3ccc(Br)cc13)CCS2
InChIKey: RXNBEOIVBJNPCA-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 283.15, ALogP 2.26, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CC(C)CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1
InChIKey: ZRDLHEAGMCBPRI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.35, ALogP 1.4, HBA 5, HBD 3, PSA 113.06, QED 0.71
Compound (SMILES): Cc1cc2c(SCC(=O)NCC3CCCO3)ncnc2s1
InChIKey: FYQRDLYQGCLUKH-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 2.39, HBA 6, HBD 1, PSA 64.11, QED 0.68
Compound (SMILES): CSc1nsc(SC)c1C(=O)O
InChIKey: IQFPLSISGDGBMJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 221.33, ALogP 2.29, HBA 5, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): O=C(c1ccc(C23CC4CC(CC(C4)C2)C3)o1)N1CCOCC1
InChIKey: LKWMGHRJDNVHPW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.41, ALogP 3.22, HBA 3, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KIRUQSXYMWHYEN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 386.54, ALogP 2.33, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c(C)csc23)CC1
InChIKey: IYJGGWMJIDYZNP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.4, ALogP 2.78, HBA 6, HBD 0, PSA 55.32, QED 0.82
Compound (SMILES): NC(=O)Cc1nc(-c2ccc(Br)cc2)cs1
InChIKey: RLOFEQQGBMPQSA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.18, ALogP 2.6, HBA 3, HBD 1, PSA 55.98, QED 0.95
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIKey: BTOSMYJFQFKWMK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.54, ALogP 1.93, HBA 9, HBD 0, PSA 84.97, QED 0.46
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1
InChIKey: PLIAUDLHFFFJEG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.27, ALogP 3.07, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1
InChIKey: GOMXOOBWXAXNNW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.4, ALogP 3.04, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): O=C(OCCN1CCOCC1)c1ccc(O)cc1
InChIKey: AJSLXVBGYKJOJG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.28, ALogP 0.88, HBA 5, HBD 1, PSA 59, QED 0.8
Compound (SMILES): Cc1cc(F)ccc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIKey: QBPPHCQOBADLIY-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 308.38, ALogP 2.53, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(CSc1nccn1-c1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: WUXLEDSCHCEGNE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.84, ALogP 5.28, HBA 4, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(Br)o3)nc3ccccn23)cc1
InChIKey: JZISDNRGAPMCEC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.23, ALogP 5.41, HBA 4, HBD 1, PSA 42.47, QED 0.53
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(CC)cc23)cc1
InChIKey: VIZRUNNZWVZSQK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.55, ALogP 5.77, HBA 5, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12
InChIKey: SEUNNIKTRAVCDH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.53, ALogP 2.92, HBA 6, HBD 2, PSA 90.71, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(OC(=O)c2c(F)cccc2F)n1
InChIKey: RUGUEKIOSUWZRO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.41, ALogP 4.03, HBA 5, HBD 0, PSA 73.33, QED 0.62
Compound (SMILES): O=C(CSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: GIACMAUJWJTJCD-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 414.51, ALogP 3.15, HBA 6, HBD 2, PSA 101.05, QED 0.59
Compound (SMILES): NC(=O)CCCSc1nc2ccccc2[nH]1
InChIKey: NJSGOXGECPJNCR-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 235.31, ALogP 1.92, HBA 3, HBD 2, PSA 71.77, QED 0.61
Compound (SMILES): COCCN1Cc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2C1=O
InChIKey: KBODBGDAZYWWDP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.46, ALogP 2.25, HBA 4, HBD 0, PSA 53.09, QED 0.8
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCCCC3)c2)c1
InChIKey: NCQNKKWQVKFREW-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 388.49, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: UIQRRIYAMQQDLK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.49, ALogP 3.75, HBA 6, HBD 1, PSA 118.85, QED 0.41
Compound (SMILES): COc1ccc(CNc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1
InChIKey: LFGXDIMWLNGKAW-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.37, ALogP 2.55, HBA 9, HBD 3, PSA 135.58, QED 0.29
Compound (SMILES): Clc1cccc(CN2CCSCC2)c1
InChIKey: ZCTCUBBVDCJFKH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.76, ALogP 2.89, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1
InChIKey: HYAAMKCMNGCQSE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.44, ALogP 4.87, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CCOCCn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O
InChIKey: WDFGFMYBEBXWSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.51, ALogP 1.63, HBA 8, HBD 0, PSA 74.29, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: CFPDOUQDIBWGRI-HZPCBCDKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 363.46, ALogP 0.38, HBA 5, HBD 5, PSA 111.36, QED 0.41
Compound (SMILES): Cl.O=C(NCCCN1CCOCC1)c1coc2ccccc2c1=O
InChIKey: CWHILCDEYKDDLF-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 316.36, ALogP 1.25, HBA 5, HBD 1, PSA 71.78, QED 0.84
Compound (SMILES): Cn1c(C(=O)NCCc2ccccc2)cc2sc(Cl)cc21
InChIKey: RNLBQXSMZCDKDD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.83, ALogP 3.87, HBA 3, HBD 1, PSA 34.03, QED 0.78