lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1
InChIKey: HRTZNPGOXKHNTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 5.2, HBA 6, HBD 0, PSA 73.85, QED 0.23
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BQDHOBYAKIRSML-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 447.49, ALogP 4.21, HBA 5, HBD 0, PSA 46.3, QED 0.47
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)c1cc(C)ccc1C
InChIKey: QWRXCRRDIJXLRA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 2.99, HBA 6, HBD 1, PSA 68.01, QED 0.66
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C
InChIKey: YQXZWRWYUGKUMY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.39, ALogP 3.25, HBA 6, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): CP(=O)(Nc1cc(Cl)ccc1Cl)c1nc2c(s1)CCCC2
InChIKey: MRSIKSVJDWLWLL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.23, ALogP 4.97, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1OC
InChIKey: UEHFXGLDRJNENN-ACCUITESSA-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 325.41, ALogP 3.47, HBA 3, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nc(C)c(C)c(O)n2)CC1
InChIKey: NWIPMUFFWFKTIZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.49, ALogP 2.25, HBA 7, HBD 1, PSA 78.79, QED 0.62
Compound (SMILES): COc1ccccc1-c1cc2nc(C)c(CCC(=O)Nc3ccc(Br)c(C)c3)c(C)n2n1
InChIKey: QWPMXILZFRMRDQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 493.41, ALogP 5.66, HBA 5, HBD 1, PSA 68.52, QED 0.38
Compound (SMILES): CCCCCNc1c(C(=O)OCC)c(O)nc2ccccc12
InChIKey: XITVGQBYHGMAKT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.37, ALogP 3.72, HBA 5, HBD 2, PSA 71.45, QED 0.6
Compound (SMILES): COc1ccc(NC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: SJOTZTSNSIPWAI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.34, ALogP 2.14, HBA 5, HBD 2, PSA 95.94, QED 0.81
Compound (SMILES): Cc1cc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)cc1Br
InChIKey: TXSOHSKXZUDFEG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.4, ALogP 3.28, HBA 6, HBD 0, PSA 80.06, QED 0.45
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccco3)C(=O)c3cccs3)cc2c1
InChIKey: GSRYQCFTGNFRHF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.48, ALogP 5.05, HBA 5, HBD 1, PSA 66.57, QED 0.52
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4ccccc43)CC2)cc1.Cl
InChIKey: JLWMTLZVJZIHRU-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 388.48, ALogP 2.61, HBA 8, HBD 0, PSA 77.55, QED 0.52
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NCCc2c(C)nn(C)c2C)c1
InChIKey: XXFKAVGVHUHZMW-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.42, ALogP 2.58, HBA 5, HBD 2, PSA 85.25, QED 0.79
Compound (SMILES): CC1CN(C(S)=Nc2cccc(Cl)c2)CC(C)O1
InChIKey: XQDFJJLQTFQVOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.81, ALogP 3.37, HBA 2, HBD 1, PSA 24.83, QED 0.49
Compound (SMILES): CCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2
InChIKey: YEHJMMGBQLRUNT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.47, ALogP 3.16, HBA 5, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)N1CCN(c2ccccc2)CC1
InChIKey: XTMUSEPYKBYKBC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.02, ALogP 5.21, HBA 4, HBD 0, PSA 36.44, QED 0.51
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccccc12
InChIKey: WCPAHVWKDJNTDJ-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 228.29, ALogP 2.38, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIKey: QANRJEPMHHNKPE-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 479.37, ALogP 1.49, HBA 8, HBD 1, PSA 108.15, QED 0.6
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccccc4)c(=O)c3c2)cc1
InChIKey: BDTBNROAJRWSHS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.57, ALogP 3.7, HBA 5, HBD 3, PSA 117.36, QED 0.33
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QNGRWGKZZDXRSQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.59, ALogP 2.9, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccncc2)cc1C
InChIKey: JIUJPOCVADCXCG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.52, ALogP 2.9, HBA 7, HBD 0, PSA 73.14, QED 0.6
Compound (SMILES): CCN=C([S-])/C(=C(/O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1
InChIKey: KMRKSYXGMNOOFC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.38, ALogP 2.73, HBA 5, HBD 1, PSA 79.61, QED 0.17
Compound (SMILES): OC(C#CCN1CCOCC1)c1cccs1
InChIKey: QLCHVUPCWCCRBV-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 237.32, ALogP 1.12, HBA 4, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: HQWFWBHDTUUOSH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 407.45, ALogP 3.6, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): CCC1CCCCN1CC(=O)c1c(C)[nH]c2ccc(OC)cc12
InChIKey: ICQLMOAFMAOMME-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 314.43, ALogP 3.93, HBA 3, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): COC(=O)CCCC(=O)N1CCC(CO)(CCc2ccccc2)CC1
InChIKey: HNRQAAIVYCPYJK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.46, ALogP 2.56, HBA 4, HBD 1, PSA 66.84, QED 0.73
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(F)cc2)cc1
InChIKey: ACTJLBIOEPLTIY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.38, ALogP 5.06, HBA 4, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1cccc([N+](=O)[O-])c1
InChIKey: ZEGPSZVPPTXHND-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.51, ALogP 3.09, HBA 10, HBD 2, PSA 135.41, QED 0.29
Compound (SMILES): CC1CCN(c2ncccc2C(=O)O)CC1
InChIKey: JCXHFIVPZXGKPF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.27, ALogP 2.02, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccn2)ccc1-n1cnnn1
InChIKey: ZZRJNWSZSRVLSE-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 436.5, ALogP 2.46, HBA 8, HBD 0, PSA 103.1, QED 0.42
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)c1
InChIKey: KCZYVEZROCEWNJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.48, ALogP 3.88, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccccc2)n1
InChIKey: GHNLSSZWWAAOHP-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 254.36, ALogP 3.86, HBA 3, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccco2)s1
InChIKey: AMCWOBQDGZVDQC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.39, ALogP 2.29, HBA 6, HBD 2, PSA 97.12, QED 0.81
Compound (SMILES): COCCN(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1
InChIKey: IGQRJKGIMSIOTG-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 502.64, ALogP 2.17, HBA 8, HBD 3, PSA 143.88, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nc(CSc4ccccc4)c(C)o3)cc2)cc1OC
InChIKey: LUJFLIOCQVXVEV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.56, ALogP 6.21, HBA 6, HBD 1, PSA 73.59, QED 0.32
Compound (SMILES): Cc1nc2ccccc2n1CCc1ccccc1
InChIKey: HUOSRLKHQQNGGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.32, ALogP 3.59, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1C
InChIKey: ZXHILALYTQRDKK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.58, ALogP 2.57, HBA 5, HBD 1, PSA 98.23, QED 0.7
Compound (SMILES): CN1CCc2c(sc3nc(NN)n(Cc4ccccc4)c(=O)c23)C1
InChIKey: VISBLMRPAHCVKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.44, ALogP 1.78, HBA 7, HBD 2, PSA 76.18, QED 0.56
Compound (SMILES): CCc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc3ccccc3c2=O)cc1
InChIKey: DAEMVVQUKLJNSP-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 471.54, ALogP 4.25, HBA 7, HBD 1, PSA 90.29, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCc2ccco2)cc1
InChIKey: XDGIRCRGDFKFPU-LDADJPATSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 350.37, ALogP 3.27, HBA 4, HBD 2, PSA 84.48, QED 0.67
Compound (SMILES): Br.CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(OCC)cc2)n1
InChIKey: AARJBBBRMXBWSZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.56, ALogP 5.14, HBA 7, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): COc1cc(CN2CCC(Cc3ccccc3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: XRBYNYNZTVETPN-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 355.48, ALogP 4.17, HBA 4, HBD 0, PSA 30.93, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: YHKIGVPQFDRJTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.59, ALogP 3.47, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: SKKFKUAVPVKKER-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.85, ALogP 3.76, HBA 6, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): O=C(NN=C(S)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: YSRZLQVEHHOQPP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.33, ALogP 2.78, HBA 4, HBD 3, PSA 96.63, QED 0.26
Compound (SMILES): O=c1c2nncn2ccn1-c1ccc(F)c(F)c1
InChIKey: BJPGXVFGUSJZCD-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 248.19, ALogP 1.16, HBA 5, HBD 0, PSA 52.19, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(O)cccc12
InChIKey: CJBGJHJKMOOCQE-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 279.32, ALogP 2.74, HBA 5, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CCNc1nc(NCC)n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2n1
InChIKey: XWHZXZTYFCAYRI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.9, ALogP 2.77, HBA 9, HBD 3, PSA 109.13, QED 0.49
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)NCc3nc(C)c(C)s3)no2)c1
InChIKey: NVSWOKGFHCMIGW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.45, ALogP 3.46, HBA 7, HBD 1, PSA 94.32, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: UZFOWPSJIPWOAP-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 317.41, ALogP 3.22, HBA 5, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): CC1CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C(=O)C2C1
InChIKey: KOTBWDRIGYCGAH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 380.42, ALogP 4, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1ccccc1-n1nc(CO)c(C(=O)NCC(c2ccccc2)c2ccccc2)n1
InChIKey: LGKFAZGPZKEJAF-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 412.49, ALogP 3.63, HBA 5, HBD 2, PSA 80.04, QED 0.49
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC(C(=O)N2CCCCCC2)C1
InChIKey: BLCNXKPJQFQGAC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.87, ALogP 3.59, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2cnc(C)cn2)c2ccccc21
InChIKey: BQCJBTUUMZHLEX-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 = 6637 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.45, ALogP 4.47, HBA 6, HBD 0, PSA 74.08, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: AXVJTLGISAXJCZ-HKWRFOASSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.39, ALogP 4, HBA 4, HBD 2, PSA 101.34, QED 0.38
Compound (SMILES): COc1ccc(OCCCC(=O)NNC(=O)CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: AHHOBWZCUNQJCR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.54, ALogP 2.21, HBA 6, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIKey: XXJUVWUAEQCLLB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.87, ALogP 5.04, HBA 3, HBD 1, PSA 55.13, QED 0.5
Compound (SMILES): Cc1nc(-c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cs1
InChIKey: GIWZJXLHVLXUKW-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 336.48, ALogP 3.54, HBA 4, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: JBBRUGQKFWPECL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.48, ALogP 5.44, HBA 6, HBD 1, PSA 75.01, QED 0.51
Compound (SMILES): CC(C)CCN(C(=O)C1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NVUWRITULOIBKV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 398.51, ALogP 2.74, HBA 5, HBD 2, PSA 101.19, QED 0.75
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cn(C3CCCCC3)c(=O)c21
InChIKey: NDEDXIOPNAXZHZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.59, ALogP 5.1, HBA 5, HBD 0, PSA 50.48, QED 0.4
Compound (SMILES): COc1ccccc1CCc1nnc(CCC(=O)NC(C)Cc2cccs2)o1
InChIKey: LFXWHEVUHGUCRO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.52, ALogP 3.6, HBA 6, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): CCC(=O)Nc1nnc(SCCN2CCOCC2)s1.Cl
InChIKey: RTERTNGKXCMGFO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.43, ALogP 1.31, HBA 7, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)Nc1ccccc1
InChIKey: GWVSUBVRFMBBDH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.56, ALogP 4.72, HBA 5, HBD 2, PSA 77.93, QED 0.48
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3cc(=O)c4ccccc4o3)nc2c1C
InChIKey: MLRUOQANEUZACN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.41, ALogP 3.78, HBA 6, HBD 2, PSA 84.23, QED 0.54
Compound (SMILES): C=CCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)sc1=S
InChIKey: SPDNQZLTBBTUCV-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 417.31, ALogP 4.25, HBA 7, HBD 1, PSA 73.47, QED 0.43
Compound (SMILES): CCOc1ccc(CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: RBZKUXQAQXFMOO-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 377.83, ALogP 3.72, HBA 5, HBD 1, PSA 84.71, QED 0.56
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: KSKNZJYGWFJMKI-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 531.66, ALogP 3.47, HBA 6, HBD 2, PSA 105.44, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: QEUZALHZKQXPPQ-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 368.46, ALogP 4.18, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): Cc1cccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)c1
InChIKey: WXYVQORSQWZKSQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.41, ALogP 4.22, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)C1
InChIKey: RHVIWEOEDPAYDG-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 396.47, ALogP 1.4, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QXMVSWZINXLXBF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462, ALogP 4.65, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCCCC3)cc21
InChIKey: SZSXUQUOZWCMLQ-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 456.58, ALogP 5.07, HBA 5, HBD 0, PSA 59.38, QED 0.52
Compound (SMILES): CC(C)c1ccc(C(C)N=C(S)NCc2ccc(F)cc2)cc1
InChIKey: GESPEPJVFKAUSI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.47, ALogP 5.09, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): CC(C)CN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1CCO
InChIKey: GWJWKHBCSBIDAQ-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 358.53, ALogP 2.33, HBA 4, HBD 2, PSA 46.94, QED 0.77
Compound (SMILES): O=C(O)C1CCN(C(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)C(c4cccc(Cl)c4)N3C2=O)CC1
InChIKey: CBXGQKNSTJDJQF-QODXOHEASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 583.04, ALogP 5.24, HBA 4, HBD 2, PSA 114.02, QED 0.32
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3cccnc3Cl)cc2)n1
InChIKey: PGMDDEWSRHBPHF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.79, ALogP 3.79, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): CCNC(=S)NCC
InChIKey: FLVIGYVXZHLUHP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 132.23, ALogP 0.49, HBA 1, HBD 2, PSA 24.06, QED 0.53
Compound (SMILES): COCCn1c(-c2cccs2)nc2c(c(=O)c3ccccc3n2C)c1=O
InChIKey: QMFWGABCPBLJKX-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 367.43, ALogP 2.62, HBA 7, HBD 0, PSA 66.12, QED 0.52
Compound (SMILES): CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIKey: IWFOHCPONLSHNQ-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 320.3, ALogP 2.47, HBA 5, HBD 0, PSA 80.48, QED 0.68
Compound (SMILES): COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1OC
InChIKey: NEUZVZZGGGAALF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.47, ALogP 2.74, HBA 4, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1
InChIKey: YXHDMKCVDKFZNH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 490.58, ALogP 1.77, HBA 8, HBD 0, PSA 105.42, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)C1CCCC1
InChIKey: JSUQXHOMGSWZBI-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 203.28, ALogP 2.45, HBA 1, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): CC(=O)c1c(C)[nH]c(C2=NN=C(NCc3ccccc3)SC2)c1C
InChIKey: UFYGXJCLGUAZDO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.45, ALogP 3.43, HBA 5, HBD 2, PSA 69.61, QED 0.84
Compound (SMILES): S=C(Nc1ccccc1Cl)N1CCCCC1
InChIKey: IYMYPFOKIFPFRO-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 254.79, ALogP 3.52, HBA 1, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): Cc1ccc(N2CC(C(=O)NCc3ccc(C)n3C)CC2=O)cc1
InChIKey: WUSZFGNXLYQDHA-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 325.41, ALogP 2.31, HBA 3, HBD 1, PSA 54.34, QED 0.94
Compound (SMILES): COc1ccccc1C(=O)NC(CCSC)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: BVOLMZUDLKCIDZ-DHZHZOJOSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.64, ALogP 3.4, HBA 5, HBD 1, PSA 61.88, QED 0.58