lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1OC.Cl
InChIKey: AOKBRXJWZBHQLA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.63, ALogP 3.58, HBA 8, HBD 0, PSA 68.54, QED 0.47
Compound (SMILES): OC1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1
InChIKey: NJDBFQWRODGEIO-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 352.41, ALogP 2.99, HBA 5, HBD 1, PSA 53.66, QED 0.77
Compound (SMILES): CCOC(=O)COc1cccc2c(=O)n(CC(=O)N3CCC(C)CC3)ccc12
InChIKey: NRXBPBMPKSTFIO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.45, ALogP 2.2, HBA 6, HBD 0, PSA 77.84, QED 0.71
Compound (SMILES): CCOc1ncccc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: SMQDJTGLQMHMQQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.43, ALogP 0.85, HBA 8, HBD 2, PSA 105.68, QED 0.74
Compound (SMILES): COc1cccc(C2=N/C(=C\N(C)C)C(=O)O2)c1
InChIKey: LZFQMHVDVQZJFQ-FLIBITNWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.27, ALogP 1.4, HBA 5, HBD 0, PSA 51.13, QED 0.6
Compound (SMILES): S=C(c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: GRKFQNCLGKIJKV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.33, ALogP 2.58, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): Cc1ccccc1Cn1ccc(NC(=O)c2nn(C)cc2[N+](=O)[O-])n1
InChIKey: VDBYEQMIEUMDEY-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 340.34, ALogP 2.13, HBA 7, HBD 1, PSA 107.88, QED 0.57
Compound (SMILES): COCCOC(=O)/C=C1/NC(=O)CS1
InChIKey: NDSUCILDMAXMGL-DAXSKMNVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 217.25, ALogP -0.12, HBA 5, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: OWKXUXVGJFWNHE-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 455.49, ALogP 3.5, HBA 6, HBD 2, PSA 92.89, QED 0.53
Compound (SMILES): CCN(CC)c1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2
InChIKey: NBAPZTQKBHEQEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.45, ALogP 1.62, HBA 6, HBD 0, PSA 55.63, QED 0.84
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C
InChIKey: YIEFBZLXNUAEBU-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 412.49, ALogP 3.48, HBA 6, HBD 0, PSA 77.84, QED 0.49
Compound (SMILES): O=C(COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1)Nc1ccccc1
InChIKey: UUCCYUUQXJPDAA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.43, ALogP 4.12, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1
InChIKey: UADRFVNGJFONHK-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 286.29, ALogP 1.75, HBA 4, HBD 1, PSA 82.34, QED 0.53
Compound (SMILES): CC(=O)NCCn1c(SCc2ccc(C)cc2)nc2ccccc2c1=O
InChIKey: FKEKPLWFIFPNLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 367.47, ALogP 3.13, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: IWZIWPPYILHPLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.36, ALogP 1.72, HBA 7, HBD 1, PSA 107.61, QED 0.71
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1OC
InChIKey: GWMOOWPMEPIBOJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.55, ALogP 2.76, HBA 8, HBD 1, PSA 111.47, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1OC
InChIKey: GZXYZYKWNHSXBN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.3, ALogP 3.2, HBA 6, HBD 1, PSA 86.73, QED 0.78
Compound (SMILES): O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: UTYXJEFXPRVWQV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.48, ALogP 3.54, HBA 6, HBD 1, PSA 105.92, QED 0.46
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCCCC2)c2ccccc12
InChIKey: YPGOVAKRQUAHIC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.45, ALogP 3.8, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1
InChIKey: OKHDAIKEYQZXAD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.54, ALogP 5.48, HBA 6, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2CSc2ccccc21
InChIKey: PHTUQLWOUWZIMZ-GZTJUZNOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.45, ALogP 4.68, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CSc1ccccc1NC(=O)COC(=O)c1ccc(O)cc1
InChIKey: XOQGMKGABYYIAM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 317.37, ALogP 2.91, HBA 5, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2cccc(Cl)c2)c(C)o1
InChIKey: CNZBSXDZNKQLBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.93, ALogP 3.84, HBA 5, HBD 1, PSA 89.27, QED 0.61
Compound (SMILES): COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(F)cc2)o1
InChIKey: VBLBWPLBADCZDH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.37, ALogP 2.9, HBA 5, HBD 2, PSA 89.8, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(OC)cc4)nnc3c2c1-c1ccc(OC)cc1
InChIKey: LNVREEXYXVGXSQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 = 26580 nM (pChEMBL 4.579999923706055)
Descriptors: MW 502.55, ALogP 4.56, HBA 10, HBD 0, PSA 105.43, QED 0.31
Compound (SMILES): O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1cccc(O)c1
InChIKey: WVMGZVIVOSKBEC-BJXWFGTRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.43, ALogP 3.62, HBA 5, HBD 2, PSA 86.71, QED 0.77
Compound (SMILES): CNC(=O)C(=O)Nc1c(O)nc2ccccc2c1O
InChIKey: LMCQQYXXAIZWJW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.24, ALogP 0.33, HBA 5, HBD 4, PSA 111.55, QED 0.55
Compound (SMILES): O=C(CNc1cccc(F)c1)N1CCc2ccccc2C1
InChIKey: IUNCJOHNIABCDZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.33, ALogP 2.82, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: BNQPBRFIEJUNCC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.35, ALogP 2.76, HBA 4, HBD 3, PSA 87.66, QED 0.81
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: VKQGXIMIFSPEQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.3, ALogP 2.69, HBA 4, HBD 3, PSA 96.89, QED 0.81
Compound (SMILES): Cc1csc(Nc2ccc(Cl)cc2)[n+]1-c1ccc(Cl)cc1.[Br-]
InChIKey: QGVMZTCECRQUDO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.27, ALogP 5.38, HBA 2, HBD 1, PSA 15.91, QED 0.63
Compound (SMILES): O=C(CCC1CCCN(c2ncccn2)C1)NCc1ccccc1F
InChIKey: LKCWCWKEIVLFOE-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 342.42, ALogP 2.93, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): COc1ccccc1CNC1=NC(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)S1
InChIKey: DCSOKQMXYPCHIF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.48, ALogP 3.01, HBA 6, HBD 2, PSA 96.86, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)NC3CCCCC3)c2)cc1
InChIKey: FWIOGSRHWXBIBB-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 403.5, ALogP 3.95, HBA 4, HBD 3, PSA 96.53, QED 0.68
Compound (SMILES): O=C1CCc2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc3c2N1CC3
InChIKey: DESDFWQBXUNSJO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.84, ALogP 2.98, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cl.Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: UNPLRYRWJLTVAE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1cccc(OCC2=N/C(=C\N(C)C)C(=O)O2)c1
InChIKey: FAPKYCTYKKQKIG-WQLSENKSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.29, ALogP 1.73, HBA 5, HBD 0, PSA 51.13, QED 0.61
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIKey: YLNVXNAXLAPFLA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.49, ALogP 5.16, HBA 6, HBD 0, PSA 54.5, QED 0.45
Compound (SMILES): CCC(C)n1c(SCc2ccc(F)cc2Cl)nc2ccsc2c1=O
InChIKey: TZSDILIKCMLNTM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.91, ALogP 5.51, HBA 5, HBD 0, PSA 34.89, QED 0.43
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: PFVDLDJTAIFSSK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.48, ALogP 3.36, HBA 8, HBD 2, PSA 114.94, QED 0.57
Compound (SMILES): Cc1cc(C)cc(N(CCC#N)C(=O)CSC2=Nc3ccccc3C3CC=NN23)c1
InChIKey: PJGNSEJCLPAHHT-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 417.54, ALogP 4.72, HBA 6, HBD 0, PSA 72.06, QED 0.71
Compound (SMILES): CSC1=NCCN1C(=O)c1c(F)cccc1Cl
InChIKey: MMHBBFMXJCPFCY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.73, ALogP 2.65, HBA 3, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCO2
InChIKey: UZUWOKVIPPJUMN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.31, ALogP 2.67, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CC1(NC(=O)/C=C/c2nc3ccccc3s2)CCS(=O)(=O)C1
InChIKey: TWINLHDKGFHEOI-VOTSOKGWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.44, ALogP 2, HBA 5, HBD 1, PSA 76.13, QED 0.87
Compound (SMILES): CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: FZBLPYSJDSHKAF-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 371.46, ALogP 2.59, HBA 5, HBD 0, PSA 64.31, QED 0.71
Compound (SMILES): O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)Nc1ccccc1F
InChIKey: UAUJYDMHBFHPOD-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 = 7079457.8 nM (pChEMBL 2.1500000953674316)
Descriptors: MW 371.37, ALogP 3.52, HBA 5, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): Cc1cc2c(c(SCC(=O)N(C)c3ccccc3)n1)C(=O)OC2
InChIKey: LNYVUOUSOYNVLE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.39, ALogP 2.82, HBA 5, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CCCNC(=O)c1cccc(COc2ccccc2OC)c1
InChIKey: CSHPROCSABULLN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.37, ALogP 3.41, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(OC)cc2)C3=N1
InChIKey: BHMGEAMCQFZBEQ-GTFGCAHESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 599.62, ALogP 1.41, HBA 12, HBD 0, PSA 150.34, QED 0.34
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1cccc([N+](=O)[O-])c1
InChIKey: QFPGKQYYQDTOFV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 294.25, ALogP 2.21, HBA 7, HBD 1, PSA 128.27, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIKey: XXNRFLLWEUTAAC-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 322.7, ALogP 4.38, HBA 3, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIKey: OUARGWHLHCISLQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.41, ALogP 3.39, HBA 5, HBD 0, PSA 51.96, QED 0.41
Compound (SMILES): Cc1cccc(CN2CCNC2=O)c1
InChIKey: PQOGTJPIHKQBQX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 190.25, ALogP 1.52, HBA 1, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C1NC(Nc2ccccn2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1
InChIKey: RSLSYWOCBPGKBV-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 354.26, ALogP 2.65, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)Nc1ccc(Cl)cc1
InChIKey: WYUJXGSSSBJVHN-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 353.92, ALogP 4.22, HBA 3, HBD 2, PSA 44.7, QED 0.78
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1Cc1ccccc1
InChIKey: YBCBUHIBNNSACV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 229.28, ALogP 2.85, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(N)nc(CSc2nc3ccccc3s2)n1
InChIKey: UCVUJYQEJMQJJY-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 414.95, ALogP 5.06, HBA 8, HBD 2, PSA 89.61, QED 0.44
Compound (SMILES): CC1(C)CCC(C)(C)NC(S)=N1
InChIKey: HGSHGHDPVBEKCH-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 186.32, ALogP 2.21, HBA 2, HBD 2, PSA 24.39, QED 0.56
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2
InChIKey: VBGVMVBBKHCPIQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.52, ALogP 4.9, HBA 5, HBD 0, PSA 37.3, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC
InChIKey: RNJZHQPNQLORIH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 452.53, ALogP 1.85, HBA 7, HBD 1, PSA 103.4, QED 0.55
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)C1CCCCC1
InChIKey: IMNYZVSCDSNGJX-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 392.55, ALogP 3.64, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Cl)ns1)NCc1ccc2c(c1)OCO2
InChIKey: BBDIOEOZOCPPPA-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 419.92, ALogP 4, HBA 7, HBD 1, PSA 73.34, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C(C)Oc2ccc3ccc(=O)oc3c2)cc1
InChIKey: VTJGJXGLEPGNTO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.33, ALogP 3.75, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)NCc1ccco1)C(c1cccs1)N(C)C2=O
InChIKey: LJWCFGKEXKGDIH-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 426.49, ALogP 3.59, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): Cc1ccc(C)c(Cc2c(C)nc3c(C(=O)N4CCOCC4)cnn3c2C)c1
InChIKey: JHBDJMFWGQKZQS-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 378.48, ALogP 3.03, HBA 5, HBD 0, PSA 59.73, QED 0.7
Compound (SMILES): CCCC1=Nc2cc(C(=O)N3CCC(C(=O)OCC)CC3)ccc2Sc2ccccc21
InChIKey: IQTCJJCEZZOMIX-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 436.58, ALogP 5.49, HBA 5, HBD 0, PSA 58.97, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)Nc1ncccc1C
InChIKey: KHGCQSUOOFXVEL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 257.29, ALogP 3.04, HBA 3, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O
InChIKey: ZNWFQRNBCQLVPL-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 393.4, ALogP 2.33, HBA 7, HBD 1, PSA 91.68, QED 0.72
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)CC1.O=C(O)C(=O)O
InChIKey: NEVBJIYHVKDIHV-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 389.42, ALogP 2.31, HBA 5, HBD 1, PSA 54.04, QED 0.69
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12
InChIKey: DXEPXCUKAUZLHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 572.83, ALogP 5.6, HBA 6, HBD 0, PSA 92.95, QED 0.23
Compound (SMILES): COC(=O)c1cc(NC(=O)c2nn(C)c3c2CSc2ccccc2-3)cc(C(=O)OC)c1
InChIKey: BEQRUZCPPYAXHM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.48, ALogP 3.52, HBA 8, HBD 1, PSA 99.52, QED 0.62
Compound (SMILES): CC1CCCCN1C(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O
InChIKey: XXGUMFHEAQNEPS-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.5, ALogP 3.94, HBA 5, HBD 0, PSA 60.13, QED 0.49
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1
InChIKey: QGHDIZNCZCVXAS-ATVHPVEESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 562.21, ALogP 4.39, HBA 4, HBD 3, PSA 108.64, QED 0.35
Compound (SMILES): Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIKey: SRIOJLSHFSFJAN-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 334.35, ALogP 2.87, HBA 6, HBD 2, PSA 80.9, QED 0.84
Compound (SMILES): c1cnc(N2CC[C@@]3(CCCNC3)C2)nc1
InChIKey: UNWSKTNURIHUQX-GFCCVEGCSA-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 218.3, ALogP 1.06, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): O=C(Cn1c(-c2cncs2)nc2ccccc21)NC1CCCC1
InChIKey: UITQMRRHNIWMJP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 326.43, ALogP 3.22, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)cc1
InChIKey: BUAMTDHTXZNPGL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.46, ALogP 4.09, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): Cc1c(=O)n(OCc2ccc(Cl)cc2)c2ccccc2[n+]1[O-]
InChIKey: JWXGVPPYSBXODV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.74, ALogP 2.23, HBA 4, HBD 0, PSA 58.17, QED 0.55
Compound (SMILES): CC(C)CCN(Cc1ccco1)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O
InChIKey: JEXOXLNAQNBMDC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 392.46, ALogP 3.55, HBA 5, HBD 1, PSA 84.13, QED 0.52
Compound (SMILES): COc1ccccc1NC1=NC(=O)/C(=C/c2ccc(N(C)C)cc2)S1
InChIKey: DJASFOSCTMEIDT-ATVHPVEESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.45, ALogP 3.84, HBA 5, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: NXVLUZVMQGFUFA-JLFKZYKSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.47, ALogP 4.95, HBA 5, HBD 2, PSA 106.96, QED 0.56
Compound (SMILES): CCNC(=O)c1c(C)nc2ccccn12
InChIKey: SGVCYOLDXNXLSB-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 203.25, ALogP 1.39, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): CCOc1cc(CNC(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)ccc1OC
InChIKey: QIEAHTNFXIDYID-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 461.54, ALogP 4.89, HBA 6, HBD 2, PSA 89.55, QED 0.39
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3cccc(-c4noc(C)n4)c3)CC2)c1
InChIKey: ZVRNFORUUOSVBV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.55, ALogP 3.7, HBA 6, HBD 1, PSA 105.4, QED 0.63
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)Cc2cn(C)c3ccccc23)CC1
InChIKey: YRIYOXIYMPBVKY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.48, ALogP 3.11, HBA 4, HBD 1, PSA 40.51, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1F
InChIKey: UBDKKVRJIHGXHP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.51, ALogP 3.23, HBA 6, HBD 1, PSA 102.68, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(C(C)C)cc3)C4C2=O)CC1
InChIKey: QSOIAUVXBABMLN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.57, ALogP 3.15, HBA 5, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCCOCCN1CCCC1
InChIKey: ZGKPIEFSBDGDCY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.46, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: YGPDTMWANKKGSY-MDWZMJQESA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.48, ALogP 4.05, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: DOUPKVGLUZDPMF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.36, ALogP 2.24, HBA 5, HBD 2, PSA 93.73, QED 0.78
Compound (SMILES): COc1ccc(C#CC2C=CC(Oc3cc(C)cc(C)c3)C(CO)O2)cc1
InChIKey: JIVRVNBERPGICN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.44, ALogP 3.43, HBA 4, HBD 1, PSA 47.92, QED 0.67
Compound (SMILES): CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCO4)nc1=O)CCC2
InChIKey: JMFFDWKSQDQJOP-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 430.53, ALogP 2.14, HBA 8, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): c1ccc2c(c1)nnn2CN1CCOCC1
InChIKey: YZYQTUBWZGCDLR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 218.26, ALogP 0.72, HBA 5, HBD 0, PSA 43.18, QED 0.74
Compound (SMILES): CCC1CCCCN1CCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: YQHKHNYQZFTUED-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.54, ALogP 2.99, HBA 5, HBD 1, PSA 67.23, QED 0.7