lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: KOZWREIVSBAOII-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 399.54, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cccc(F)c4)C3)C2)c1
InChIKey: TZZNTKBNSQECDM-HSZRJFAPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.46, ALogP 3.86, HBA 3, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): O=C1CCCCCC1C1(O)C(=O)Nc2ccc(Br)cc21
InChIKey: DSHUVWRTVUJSDC-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 338.2, ALogP 2.74, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1
InChIKey: WWCWGRNTKZGCRT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.52, ALogP 2.92, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(=O)OC1CC(C)(C)N(OC(=O)CCCN2C(=O)c3ccccc3C2=O)C(C)(C)C1
InChIKey: OSGJNVRENNHKQW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.5, ALogP 3.11, HBA 7, HBD 0, PSA 93.22, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: CPJLEFWHDGPJKX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.17, ALogP 3, HBA 5, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): C[Si](C)(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIKey: FWPQAYDKDSTZHK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.39
Compound (SMILES): CN(CC(=O)OCC(=O)Nc1cccnc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BXFUEOIUXDZTKA-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 432.29, ALogP 2.19, HBA 6, HBD 1, PSA 105.67, QED 0.53
Compound (SMILES): Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1
InChIKey: DCVMJTXJTGXQBE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 337.22, ALogP 2.65, HBA 4, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cnn(-c3ccccc3Cl)c2NC(=O)c2ccco2)c1
InChIKey: WAASHZNTKIVIOK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.88, ALogP 4.64, HBA 7, HBD 2, PSA 107.62, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ncc3c2-c2ccccc2OC3)cc1
InChIKey: JOJJGHCBJMYKDU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.42, ALogP 1.73, HBA 6, HBD 2, PSA 116.31, QED 0.71
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@@H](O)CNC(C)(C)C)c1
InChIKey: ANZXOIAKUNOVQU-HNNXBMFYSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.45, ALogP 2.23, HBA 6, HBD 2, PSA 91.34, QED 0.83
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: JLJHQGPLLJMZFT-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 389.89, ALogP 1.19, HBA 6, HBD 1, PSA 88.07, QED 0.84
Compound (SMILES): COc1ccc(OC)c(CCNc2ncnc3onc(-c4ccc(Cl)cc4)c23)c1
InChIKey: ZQZOIXUJCDYHIW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.86, ALogP 4.61, HBA 7, HBD 1, PSA 82.3, QED 0.48
Compound (SMILES): COc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC
InChIKey: SMDPPMFMPBQMSR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.55, ALogP 4.57, HBA 7, HBD 1, PSA 99.13, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2ccc3cccnc3c2[nH]1
InChIKey: OYXNOWAVLZZRGP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.3, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): Cc1ccc(CSc2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: LILKKOHNSQAFGA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.6, ALogP 6.15, HBA 6, HBD 0, PSA 60.17, QED 0.34
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CCN(C)C2
InChIKey: MVSAADYNNLGYHB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.52, ALogP 3.94, HBA 5, HBD 2, PSA 53.93, QED 0.37
Compound (SMILES): CC(=O)Cn1c(CN2CCCC2)nc2ccccc2c1=O
InChIKey: RQNKCBRRNWRHBY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 285.35, ALogP 1.58, HBA 5, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): CN1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1
InChIKey: OGMOVDIPQYIKTR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.5, ALogP 2.08, HBA 5, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIKey: IXYQEUBKTJRCKI-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 393.39, ALogP 1.71, HBA 6, HBD 3, PSA 110.52, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12
InChIKey: KWHJLJIDMPOHHZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of Wistar rat kidney aldehyde reductase using D-glucuronate as substrate by spectrophotometry
Measurement: IC50 = 68440 nM (pChEMBL 4.170000076293945)
Descriptors: MW 259.31, ALogP 2.95, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): COc1ccccc1Oc1coc2c(CN3CCOCC3)c(O)ccc2c1=O
InChIKey: BOJRLSQUJNZUDN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.4, ALogP 3.13, HBA 7, HBD 1, PSA 81.37, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: PCFOMOHELILDPF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 532.05, ALogP 6.56, HBA 8, HBD 0, PSA 77.05, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)CC1
InChIKey: RZIITVNSMAMXBS-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 395.43, ALogP 3.76, HBA 5, HBD 0, PSA 58.81, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc1OC
InChIKey: AUCJHGXELXJHJD-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 382.44, ALogP 3.69, HBA 5, HBD 3, PSA 79.82, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1
InChIKey: OZBLYGXPDUZZSH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  8160 nM (pChEMBL 5.0879998207092285)
Descriptors: MW 400.53, ALogP 1.87, HBA 6, HBD 1, PSA 101.37, QED 0.76
Compound (SMILES): O=C1CC(c2ccccc2)c2c(O)cc(O)cc2O1
InChIKey: RRWANTVEMKYDHW-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 256.26, ALogP 2.54, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): Cc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NC4CCCCC4)ccc3c2=O)cc1
InChIKey: IFVGKLRSVASESG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.46, ALogP 5.74, HBA 5, HBD 1, PSA 77.77, QED 0.49
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1ccccc1Cl
InChIKey: KVVAPYJFHVNLBS-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 445.93, ALogP 3.58, HBA 6, HBD 2, PSA 85.35, QED 0.54
Compound (SMILES): Cc1ccc(CCN2C(=O)CCC2(C)C(=O)NCc2cccnc2)cc1
InChIKey: AAKYALYUIAIXEB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 351.45, ALogP 2.63, HBA 3, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): Oc1nc(-c2ccccc2)nnc1-c1ccccc1
InChIKey: OVBZXBMCQXEFGU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.27, ALogP 2.91, HBA 4, HBD 1, PSA 58.9, QED 0.76
Compound (SMILES): CCCn1c(N2CCN(CC(=O)NCc3cccs3)CC2)nc2ccccc21
InChIKey: XVOYEJOEWNJFFY-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 397.55, ALogP 2.95, HBA 6, HBD 1, PSA 53.4, QED 0.67
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: PLGBBSQWBTWORB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.46, ALogP 2.2, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1ccccc1Oc1cccc(C(=O)/C(C#N)=C/N(C)C)c1
InChIKey: VETSHPUOITZYGZ-DTQAZKPQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.37, ALogP 3.94, HBA 4, HBD 0, PSA 53.33, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)Nc1ccccc1Oc1ccccc1
InChIKey: SQUOOHVAWBWZSM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 4.5, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): CC1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1
InChIKey: JEORQQLXFZZLLJ-VMPITWQZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.34, ALogP 3.34, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)c5ccc(S(=O)(=O)N(C)C)cc5)CC4)nc32)c1
InChIKey: MRHCBNQYVWYKGW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 2.41, HBA 10, HBD 1, PSA 151.48, QED 0.34
Compound (SMILES): CC1CN(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC(C)O1
InChIKey: AJKSWRPZYOXMGP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.53, ALogP 3.1, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): COc1cc(C(=O)NCCSc2ccc(Br)cc2)cc(OC)c1OC
InChIKey: LAFNAEGUOJGHPW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 426.33, ALogP 4, HBA 5, HBD 1, PSA 56.79, QED 0.51
Compound (SMILES): CCOc1ccc(Nc2nc(C)c(NC(=O)c3ccc(C)cc3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIKey: FMUBJPCZHLHGTG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.6, ALogP 6.63, HBA 7, HBD 3, PSA 97.4, QED 0.23
Compound (SMILES): CCN(CC)CCCNCC(=O)Nc1ccc(OC)c(Cl)c1.O=C(O)C(=O)O
InChIKey: SOZLNRMPTYTELO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.86, ALogP 2.61, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)O[C@@H]5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-XKDVFYQDSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccncc3)cc2)s1
InChIKey: BSKLUDZLGLROPW-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 448.56, ALogP 2.42, HBA 8, HBD 3, PSA 125.97, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)N1CCc2c(sc3c2CCCC3)C1c1ccccc1
InChIKey: ZAQITYPLRFWSQM-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 402.56, ALogP 6.11, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)CCS(=O)(=O)c1ccccc1Cl
InChIKey: CDRMNKLGHCIZOY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.89, ALogP 3.72, HBA 5, HBD 1, PSA 93.3, QED 0.46
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(-c3cc(OC)ccc3OC)on2)c1C#N
InChIKey: DLBCPQCKNKEZMV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.46, ALogP 4.42, HBA 7, HBD 1, PSA 97.38, QED 0.66
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)cc1
InChIKey: XJCARFQPAVFFOO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.43, ALogP 2.05, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CCCn1c(C)cc(C(=O)CSc2nnc3n(CCC)c(=O)c4ccccc4n23)c1C
InChIKey: XJCGOJVMCATONK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.57, ALogP 4.26, HBA 8, HBD 0, PSA 74.19, QED 0.3
Compound (SMILES): O=c1[nH]ncn1-c1cccc(C(F)(F)F)c1
InChIKey: VSMRCJLLCFCSNL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 229.16, ALogP 1.58, HBA 3, HBD 1, PSA 50.68, QED 0.81
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1
InChIKey: DIZVJEGNDUARFM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.33, ALogP 2.97, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): COc1cc(-c2noc(C)c2C#CC2(O)CCCCC2)cc(OC)c1OC
InChIKey: FMLRJGDPOQDYNO-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 371.43, ALogP 3.72, HBA 6, HBD 1, PSA 73.95, QED 0.83
Compound (SMILES): O=C(Nc1cccc(Br)c1)/C(=C\c1cccnc1)NC(=O)c1ccco1
InChIKey: AFVODXAPENRQCY-MHWRWJLKSA-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 412.24, ALogP 3.85, HBA 4, HBD 2, PSA 84.23, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2cnc(N3CCN(c4ccccc4)CC3)nc2C1
InChIKey: DHFRXSHKNFIRCL-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 336.44, ALogP 2.96, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)Nc2ccc(Cl)cn2)o1
InChIKey: BFLHAODSZXBOHN-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 358.78, ALogP 4.17, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2csc(-c3ccccc3)c2C)cc1
InChIKey: UYSSOMCJJKEFHH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.42, ALogP 5.28, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2N)cc1OC
InChIKey: XHRZFDDZHQRHFP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 233.27, ALogP 1.98, HBA 4, HBD 2, PSA 73.16, QED 0.85
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1
InChIKey: JBFVIJNJGKGVBP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.52, ALogP 3.22, HBA 7, HBD 1, PSA 91.04, QED 0.47
Compound (SMILES): COC(=O)c1c(NC(=O)CCNCc2ccco2)sc2c1CCC2.O=C(O)C(=O)O
InChIKey: ROTXDSKHGDOYEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.42, ALogP 2.73, HBA 6, HBD 2, PSA 80.57, QED 0.59
Compound (SMILES): CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: WRKGBOOQTZUUOB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.63, ALogP 3.75, HBA 5, HBD 1, PSA 88.48, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)s1
InChIKey: OLFZOSMPKJDFCA-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 338.45, ALogP 2.87, HBA 4, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)NC2CCCCC2C)n1C
InChIKey: PQDQWIXVAKKLOL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 459.62, ALogP 2.91, HBA 7, HBD 2, PSA 98.14, QED 0.56
Compound (SMILES): COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccccc2OC)c1=O
InChIKey: GOGSKFBDMFDSHE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 528.56, ALogP 1.37, HBA 10, HBD 2, PSA 139.12, QED 0.32
Compound (SMILES): N#C/C(=C\c1ccccc1O)C(=O)Nc1cccnc1
InChIKey: XCZCHEOEDXRVDX-XYOKQWHBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.27, ALogP 2.33, HBA 4, HBD 2, PSA 86.01, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIKey: VSDOZKUBBYNSHF-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 452.29, ALogP 1.72, HBA 7, HBD 1, PSA 106.84, QED 0.59
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N3CC(C)CC(C)C3)o2)cc1C
InChIKey: LNRCGMWCCRVARC-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 359.5, ALogP 3.95, HBA 5, HBD 0, PSA 59.23, QED 0.77
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)CN(Cc3ccco3)C(=O)[C@@]12C
InChIKey: VHHDEENHCRQICU-LOODEUFTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 503.35, ALogP 2.91, HBA 6, HBD 0, PSA 89.29, QED 0.6
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)no1
InChIKey: UMRHLHSVTPHFPQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.3, ALogP 2.85, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC1)c1ccc(N(C)C)cc1
InChIKey: WVIBUSDBMIHQHI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.55, ALogP 4.49, HBA 6, HBD 0, PSA 55.15, QED 0.49
Compound (SMILES): CC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1
InChIKey: UFNCPBWXZSABQU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.34, ALogP 2.39, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Cn1c(=O)c(C(=O)CSc2nncs2)c(N)n(Cc2ccccc2)c1=O
InChIKey: XYXTWTYKQHBETE-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 389.46, ALogP 1, HBA 10, HBD 1, PSA 112.87, QED 0.49
Compound (SMILES): COCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: BHCAZDWLRGPAQA-BQYQJAHWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.3, ALogP 2.77, HBA 5, HBD 1, PSA 71.08, QED 0.82
Compound (SMILES): O=C(CCl)Nc1ccccc1C(=O)c1ccccc1
InChIKey: HIMNRRQRDQNAEN-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 273.72, ALogP 3.09, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3c(C)cccc3C)sc(C(=O)c3ccc4c(c3)OCO4)c2N)cc1
InChIKey: GKNRFTNDYUDIEG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 536.63, ALogP 5.49, HBA 9, HBD 2, PSA 116.95, QED 0.3
Compound (SMILES): CC(C)Cc1cc(C(=O)NCc2ccc(Cl)cc2)no1
InChIKey: NWSRORFQDHILSF-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 292.77, ALogP 3.46, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)c(O)c1
InChIKey: GLJZIDRYJVMLIH-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 291.35, ALogP 2.26, HBA 4, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): CC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: REWJFHAZUPISFU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 225.12, ALogP 2.34, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: CRHAGOYFYJXGMT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.4, ALogP 1.96, HBA 5, HBD 3, PSA 113.6, QED 0.69
Compound (SMILES): COc1cccc(OCCCCCCN2CCOCC2)c1
InChIKey: BNFJSHGBYXJDOF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.41, ALogP 2.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): CCc1cc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)sc1C
InChIKey: QXKKHGULVPTTKK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.57, ALogP 4.12, HBA 5, HBD 2, PSA 87.63, QED 0.76
Compound (SMILES): O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1
InChIKey: MCPGEJNRLUVAOM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.95, ALogP 3.62, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): Cc1nc(C(=O)Nc2ccccc2)sc1C(=O)Nc1ccccc1
InChIKey: KHWJXMKDZLIGND-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCN(CC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: WKCYAYZKLDSZKC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4173.12 nM (pChEMBL 5.380000114440918)
Descriptors: MW 524.69, ALogP 3.23, HBA 6, HBD 1, PSA 91.72, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2
InChIKey: JLELGLQRUQDDHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.36, ALogP 3.87, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)c3cn([C@H]4COC[C@H]4O)nn3)[C@@H]2O)c1
InChIKey: GHSQZXJUVUQQBI-YGYUPUFFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 496.52, ALogP 2.2, HBA 11, HBD 2, PSA 129.68, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1
InChIKey: ZUTZTUUXHHSNBR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.49, ALogP 3.62, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): COc1ccc(C)c2sc(N3CCN(C(=O)c4cccc(F)c4)CC3)nc12
InChIKey: CMAODZYCYKNOLJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.46, ALogP 3.71, HBA 5, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1C
InChIKey: REFNJQGHTKZYCQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.47, ALogP 3.01, HBA 8, HBD 1, PSA 95.34, QED 0.47