lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1CCN(CCO)CC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: BLSNKMFNUHBVKM-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 383.49, ALogP 2.2, HBA 5, HBD 2, PSA 65.04, QED 0.7
Compound (SMILES): CC1CN(C(=O)Nc2ccccc2)c2ccccc2-[n+]2ccsc21.[Br-]
InChIKey: OYAJMWAUFXMILA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 4.18, HBA 2, HBD 1, PSA 36.22, QED 0.66
Compound (SMILES): Nc1ccc2[nH]c(CCCCCCc3nc4cc(N)ccc4[nH]3)nc2c1
InChIKey: PTSIRYAGKQFWLI-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 348.45, ALogP 3.95, HBA 4, HBD 4, PSA 109.4, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1
InChIKey: IRGKTGDPQLGMIP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.46, ALogP 2.57, HBA 6, HBD 1, PSA 105.4, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: YSDHUEXMBLWAHO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 463.51, ALogP 5.83, HBA 6, HBD 1, PSA 75.01, QED 0.45
Compound (SMILES): COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CCO)cc1
InChIKey: ZZLCLRMXSLEBEV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.43, ALogP 3.94, HBA 5, HBD 1, PSA 47.92, QED 0.72
Compound (SMILES): COCCCN=C(S)NNC(=O)c1ccoc1C
InChIKey: DWZLUJXYLKNGNK-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 271.34, ALogP 1.14, HBA 4, HBD 3, PSA 75.86, QED 0.25
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)CCC2
InChIKey: ZCGXORIWNULOOT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.38, ALogP 2.55, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CCOCCCNC(=O)c1c(NC(=O)Cc2coc3c(C)c(C)ccc23)sc2c1CCC2
InChIKey: VYUBHALBWBOXEZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 454.59, ALogP 4.94, HBA 5, HBD 2, PSA 80.57, QED 0.45
Compound (SMILES): Cc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3S(C)(=O)=O)cc2c1
InChIKey: XXBBOSNKUBHNKP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.86, ALogP 3.9, HBA 5, HBD 0, PSA 75.77, QED 0.64
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: YGYWXJBHSBZDDQ-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 332.4, ALogP 2.82, HBA 4, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): CCc1ccc(-c2ccc(-c3nc(N)nn3-c3ccccc3)cc2)cc1
InChIKey: OIXGPROTUZKKIU-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 4.75, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CN1C(=O)C(C2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)N(C)C1=O
InChIKey: XKFUDYWEERAZCC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.4, ALogP 2.05, HBA 4, HBD 0, PSA 78, QED 0.77
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CC(C)CC(C)C4)oc3nc2c1
InChIKey: AUFBVOVJVSOTSB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.41, ALogP 4.41, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): O=C(NC1CCCCCC1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: OLXPGYDBHRHNGR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.46, ALogP 3.69, HBA 3, HBD 1, PSA 62.55, QED 0.84
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: FJUTVSYIPSCFSE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.86, ALogP 3.82, HBA 8, HBD 0, PSA 102.92, QED 0.45
Compound (SMILES): CC1(N)CCC(C(C)(C)N)CC1
InChIKey: KOGSPLLRMRSADR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 170.3, ALogP 1.63, HBA 2, HBD 2, PSA 52.04, QED 0.63
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1
InChIKey: CAZZNNSSFWDBQP-YTZAWJCFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 614.68, ALogP 2.33, HBA 10, HBD 3, PSA 164.56, QED 0.35
Compound (SMILES): COC(=O)C(C)n1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
InChIKey: KLDSBYYBUJKJKB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.74, ALogP 1.36, HBA 8, HBD 0, PSA 91.9, QED 0.67
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCCN(Cc2ccc(F)cc2)C1
InChIKey: HBIYGCQLYQHSAG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 443.54, ALogP 4.21, HBA 5, HBD 0, PSA 66.65, QED 0.57
Compound (SMILES): CCc1cc(=O)oc2cc(OC3CCCCC3=O)ccc12
InChIKey: PFMVTHXJGHFFIA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.33, ALogP 3.25, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCCc2c[nH]c3ccccc23)c1
InChIKey: MFKDOFIVZBFSLZ-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 323.47, ALogP 4.73, HBA 1, HBD 3, PSA 40.18, QED 0.36
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)C4CCCCC4)c(=O)c3c2)c1
InChIKey: RDTLWUFIPZWJPW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.56, ALogP 3.74, HBA 5, HBD 2, PSA 108.57, QED 0.57
Compound (SMILES): CCCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1ccccc1C
InChIKey: JIQXZNSCZGOIFO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.48, ALogP 3.49, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): Oc1nnc(CNc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: MPXGMPRIJUTPCP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 320.18, ALogP 4.25, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCOC(=O)Nc1ccc2c(CN3C(=O)NC(CC)(CC)C3=O)cc(=O)oc2c1
InChIKey: JYIQHEXSSYDSHU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.42, ALogP 2.97, HBA 6, HBD 2, PSA 117.95, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)s1
InChIKey: HZNAJFHMNHVEJS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.4, ALogP 3.91, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(CCNC(=O)NCc2noc3ccccc23)c(OC)c1
InChIKey: VMNQNMYXFACMDZ-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 355.39, ALogP 2.89, HBA 5, HBD 2, PSA 85.62, QED 0.68
Compound (SMILES): CC1(C)NC(=O)N(CNc2cc(Cl)ccc2Cl)C1=O
InChIKey: KAVUUOXITZCINW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.16, ALogP 2.69, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): Cc1cc(Br)cc2c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(-c3cccs3)nc12
InChIKey: BRBOIIKVYLIABY-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 533.45, ALogP 6.08, HBA 6, HBD 1, PSA 68.92, QED 0.3
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccco1
InChIKey: YRAAFUYLFOKEGT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.33, ALogP 2.18, HBA 5, HBD 2, PSA 72.73, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)no1
InChIKey: DWDCAXPWJWVJCS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.33, ALogP 1.39, HBA 5, HBD 2, PSA 104.54, QED 0.83
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: YXPYYNPBEMOSRE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): Cc1cnc(NC(=O)c2cc3c(s2)CCCC3)s1
InChIKey: UQKRMIKKSKLTTE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 278.4, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC(C)(C)C(=O)C(Cc1ccccc1)n1cncn1
InChIKey: MVPFPUOLQPAJDC-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 257.34, ALogP 2.68, HBA 4, HBD 0, PSA 47.78, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1c2c(nc3ccccc13)CCC2
InChIKey: QMWAGXRWBOGHCE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.92, ALogP 5.12, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: JYTOOTKIPLDGIJ-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 372.49, ALogP 2.89, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1
InChIKey: HECOGNUYKKKGGV-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 423.52, ALogP 4.05, HBA 7, HBD 1, PSA 80.99, QED 0.67
Compound (SMILES): COC(=O)COC(=O)c1ccc(O)cc1
InChIKey: ROGHXCNLVCYVRF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.19, ALogP 0.72, HBA 5, HBD 1, PSA 72.83, QED 0.74
Compound (SMILES): COc1cc(-c2nc3sccn3c2Nc2c(C)cccc2C)ccc1O
InChIKey: SONCOXZXEVGMLE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.46, ALogP 5.14, HBA 6, HBD 2, PSA 58.79, QED 0.53
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCN(C(C(=O)Nc3ccc(C)cc3)c3ccccc3)CC2)cc1
InChIKey: SYXGYPKLJGJUOI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 491.61, ALogP 3.88, HBA 5, HBD 1, PSA 86.79, QED 0.51
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3Cl)C2)c(=O)n(C)c1=O
InChIKey: DOFFVXZILVOGSF-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 490.94, ALogP 1.21, HBA 9, HBD 1, PSA 133.7, QED 0.43
Compound (SMILES): O=C(NC(=S)Nc1ncc(Br)cc1Br)c1cncc(Br)c1
InChIKey: GHIUGSYUHMCPGR-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 494.99, ALogP 3.89, HBA 4, HBD 2, PSA 66.91, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)CC1
InChIKey: IPRNOUBDIPYTNV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.55, ALogP 3.2, HBA 6, HBD 1, PSA 100.04, QED 0.69
Compound (SMILES): O=C(/C=C\c1ccco1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: BEZQTLICSGQQAI-KTKRTIGZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.31, ALogP 4.02, HBA 4, HBD 1, PSA 72.45, QED 0.57
Compound (SMILES): CC(C)NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: HKIQISCYVLPMRD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.34, ALogP 0.91, HBA 6, HBD 1, PSA 102.16, QED 0.88
Compound (SMILES): CCCCCCCC/N=C(\N)c1ccc(C(=O)OCC2CCCCC2)cc1
InChIKey: ZBQNDZWYSICVFN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.55, ALogP 5.49, HBA 3, HBD 1, PSA 64.68, QED 0.24
Compound (SMILES): O=C1C2CCCCC2C(=O)N1c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: FNLAKIZMSZZQKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.55, ALogP 4.35, HBA 6, HBD 1, PSA 95.79, QED 0.39
Compound (SMILES): COc1ccc(CN2CCCCCC2)cc1
InChIKey: UCPXKGQYRBFHDN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 219.33, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)o1
InChIKey: ZATORVZHJQMVCG-RVDMUPIBSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 6211 nM (pChEMBL 5.206999778747559)
Descriptors: MW 429.5, ALogP 2.97, HBA 7, HBD 1, PSA 84.25, QED 0.41
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(-n3cnc4cccnc43)cc2)cc1
InChIKey: ICTJOFZPQRANNG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 342.4, ALogP 3.66, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): O=C(NCc1ccccn1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: JBCAXBWQIGHQOA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.45, ALogP 1.8, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CNC(=O)O/N=C/C(C)(C)[S+](C)[O-]
InChIKey: BXPMAGSOWXBZHS-WEVVVXLNSA-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 206.27, ALogP 0.49, HBA 4, HBD 1, PSA 73.75, QED 0.32
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc([O-])n1Cc1ccccc1.[Na+]
InChIKey: FKBRBFUSDADDDS-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.45, ALogP 3.81, HBA 7, HBD 1, PSA 72.94, QED 0.51
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Br)cc1
InChIKey: JDENYUNCWURNDJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 291.15, ALogP 2.77, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): CC(NCc1cc(Br)ccc1OCC(=O)NCc1ccccc1)c1ccccc1.Cl
InChIKey: RSNHKXJRADKSLS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.38, ALogP 5, HBA 3, HBD 2, PSA 50.36, QED 0.48
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(Br)o1
InChIKey: JTEQIHPCCMCEPM-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 384.18, ALogP 3.1, HBA 6, HBD 1, PSA 87, QED 0.8
Compound (SMILES): COc1ccc(N=C(S)NCc2ccco2)c(OC)c1
InChIKey: JOKHEFGYMPDCEN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.36, ALogP 3, HBA 4, HBD 2, PSA 55.99, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(C)n3nc(C)c4sc5ccccc5c4c3=O)CC2)cc1
InChIKey: ULJTYBXXFKJRIK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.58, ALogP 3.84, HBA 7, HBD 0, PSA 67.67, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2)c1C
InChIKey: CACLSACREDIJKA-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 295.39, ALogP 2.66, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIKey: PJFNKTAOOHZYRB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.38, ALogP 1.5, HBA 6, HBD 0, PSA 96.65, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccccc1Br)c1cccs1
InChIKey: NMRICTPHAULYCM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.22, ALogP 3.31, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CN(C)c1nc(-c2cccc(C#N)c2)nc2ccccc12
InChIKey: MVHTXZAUTOTWNR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.33, ALogP 3.23, HBA 4, HBD 0, PSA 52.81, QED 0.72
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(OCC(=O)O)cc1
InChIKey: FERZXNOBRKDQGG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.22, ALogP 3.86, HBA 4, HBD 2, PSA 84.86, QED 0.76
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCC(C(=O)N3CCOCC3)CC2)c(F)c1
InChIKey: CCDLKIHOTXWSNA-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 402.47, ALogP 2.3, HBA 5, HBD 1, PSA 70.69, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(S(C)(=O)=O)CC3)C2)cc1
InChIKey: ZSJBVMMZNOJJKP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.5, ALogP 2.36, HBA 4, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): CC(=O)Nc1cc(C)c2nc(NC(C)=O)sc2c1
InChIKey: CEGQEYMKIIRUKR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 263.32, ALogP 2.52, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)C(c1ccccc1)C1CCCC1
InChIKey: JYAYCFOCCVALCI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.41, ALogP 4.91, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): N#Cc1cnn2c(NC3CCCC3)c(-c3ccc(Br)cc3)[nH]c12
InChIKey: QBHYVWSUMXTMRD-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 370.25, ALogP 4.32, HBA 4, HBD 2, PSA 68.91, QED 0.72
Compound (SMILES): COc1cccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)c1OC
InChIKey: BQNAGNASGSDMJM-PTNGSMBKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.45, ALogP 3.41, HBA 5, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NC[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: HAVINGMAQNEKHR-JCNLHEQBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.92, ALogP 4.5, HBA 5, HBD 2, PSA 105.84, QED 0.49
Compound (SMILES): CCCCS(C)=NS(=O)(=O)c1ccc(C)cc1
InChIKey: JRLQNIIAMXVKAF-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 273.42, ALogP 2.92, HBA 2, HBD 0, PSA 46.5, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/NCc3ccccn3)C(=O)NC2=S)cc1
InChIKey: KBJUYKXHZKNDOT-RVDMUPIBSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.42, ALogP 1.81, HBA 5, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): Cc1c(N(C)C(=O)c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C
InChIKey: MNEPUKXHDJFZGF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.39, ALogP 2.49, HBA 6, HBD 0, PSA 65.7, QED 0.72
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccccc1C(=O)O
InChIKey: DDKXEQUBPVQPLV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.37, ALogP 3.3, HBA 5, HBD 3, PSA 117.72, QED 0.56
Compound (SMILES): CCCn1cnc2c(=O)oc3ccccc3c21
InChIKey: MAIPMUKCRMAMJS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 228.25, ALogP 2.55, HBA 4, HBD 0, PSA 48.03, QED 0.63
Compound (SMILES): S=C1COC(c2ccccc2)N1c1ccccc1
InChIKey: UCYWHNDOEJMQLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.34, ALogP 3.55, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCOC(=O)CCSc1nc(C)cc(C(F)(F)F)c1C#N
InChIKey: OKYCGSKDMSTATQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.32, ALogP 3.33, HBA 5, HBD 0, PSA 62.98, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIKey: UARJWHWUHWWMGH-IZZDOVSWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.35, ALogP 3.65, HBA 5, HBD 1, PSA 90.7, QED 0.47
Compound (SMILES): CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1
InChIKey: KUWVPNJGPAZDLQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.79, ALogP 3.2, HBA 5, HBD 0, PSA 89.75, QED 0.46
Compound (SMILES): O=C(NNC(=O)c1cnccn1)c1ccc(Cl)cc1
InChIKey: XMRUGQJFSZJSKG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.68, ALogP 1.2, HBA 4, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): O=C(CCC(=O)c1cccs1)c1cccs1
InChIKey: QJGKCQWQNOPAMG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 250.34, ALogP 3.66, HBA 4, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCC(N2CCOCC2)CC1
InChIKey: GACCXSFXHHUJEO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.35, ALogP 1.76, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(C)c1ccc(NC(=O)NN2CCOCC2)cc1
InChIKey: ZPUUXAKRQYGJDK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.34, ALogP 2.18, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSC3=NCCS3)sc2c1
InChIKey: GTGJAMQDSUTRED-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.49, ALogP 3.47, HBA 7, HBD 1, PSA 63.58, QED 0.89
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)N3CCCCC3C)c(=O)oc12
InChIKey: KGDLZXFVHZJCBD-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 380.24, ALogP 3.58, HBA 4, HBD 0, PSA 59.75, QED 0.75