lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1
InChIKey: OUFPMNGLEOXUFA-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 375.31, ALogP 3.84, HBA 4, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): Clc1ccc(CSc2nnc(-c3sccc3-n3cccc3)o2)cc1
InChIKey: BIWVOIIPQBQERK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.89, ALogP 5.53, HBA 6, HBD 0, PSA 43.85, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc3c(c2)OCCO3)nc1N
InChIKey: QEANRWKAACGVQG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.41, ALogP 1.98, HBA 9, HBD 1, PSA 113.63, QED 0.35
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2ccn(-c3ccc(F)cc3)c(=O)c2=O)c1
InChIKey: OXQMHBJDLBEIFB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.38, ALogP 1.79, HBA 7, HBD 1, PSA 91.56, QED 0.64
Compound (SMILES): CCCCc1nnc(NC(=O)CSc2nc(C)cc(O)n2)s1
InChIKey: PSBDDGDOCREDDU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.45, ALogP 2.42, HBA 8, HBD 2, PSA 100.89, QED 0.59
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)n1
InChIKey: OYMIQKHRKDGWPP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.56, ALogP 3.5, HBA 7, HBD 3, PSA 129.73, QED 0.35
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIKey: UUOFTNXOMNHBLO-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 305.45, ALogP 3.15, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1OC
InChIKey: JUJUEJRJYYKZSZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.59, ALogP 3.01, HBA 6, HBD 1, PSA 97.83, QED 0.53
Compound (SMILES): O=C(O)c1ccc(NCc2nc3cc4ccccc4cc3[nH]2)cc1
InChIKey: KMWYWXCIJWCOFD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.35, ALogP 4.03, HBA 3, HBD 3, PSA 78.01, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2ncc(Br)cn2n1
InChIKey: ONENCKZISJXJPS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.18, ALogP 2.53, HBA 6, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): Cn1c(-c2cccs2)[n+](C)c2ccccc21.[Cl-]
InChIKey: MGZTUUPEBNMOAJ-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.33, ALogP 2.73, HBA 2, HBD 0, PSA 8.81, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: FXBUIQXTDRWUKN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.38, ALogP 1.98, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12
InChIKey: YQMNGSBOQZDYSX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.87, ALogP 3.13, HBA 6, HBD 4, PSA 141.86, QED 0.3
Compound (SMILES): Cc1c(CC(=O)NCc2ccccc2Cl)c(=O)oc2cc(O)ccc12
InChIKey: IUDYKGMTGBNFLG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.79, ALogP 3.32, HBA 4, HBD 2, PSA 79.54, QED 0.7
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1
InChIKey: CIPVTEGHZRBICN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.36, ALogP 2.91, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C(Nc1cc(O)nc2ncnn12)c1ccco1
InChIKey: DITGEVSMVKPCPJ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.2, ALogP 0.68, HBA 7, HBD 2, PSA 105.55, QED 0.69
Compound (SMILES): CC(C)Cc1nnc(NC(=O)Nc2ccccc2)s1
InChIKey: ZWKDTOBDLFZGGV-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 276.37, ALogP 3.38, HBA 4, HBD 2, PSA 66.91, QED 0.9
Compound (SMILES): COc1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccncc2)c1
InChIKey: MOZBQPPURPVPRS-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 490.56, ALogP 3.64, HBA 6, HBD 2, PSA 113.77, QED 0.47
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: PGZVSOIPGNZNST-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.99, ALogP 2.69, HBA 6, HBD 0, PSA 86.96, QED 0.69
Compound (SMILES): COc1ccc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)cc1OC
InChIKey: YADSQYSMQQGGOI-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 394.43, ALogP 2.25, HBA 6, HBD 2, PSA 89.79, QED 0.67
Compound (SMILES): Cn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: ANKXEPGUWATASL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.47, ALogP 3.81, HBA 4, HBD 1, PSA 37.79, QED 0.75
Compound (SMILES): Clc1ccc(Cn2c(-c3cccnc3Cl)nc3ccccc32)c(Cl)c1
InChIKey: OKBJRNOFHSKDDR-UHFFFAOYSA-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 388.69, ALogP 6.11, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): CC1CC2(CCCC2)Nc2ccc(F)cc21.Cl
InChIKey: DYEOQGQEWUINTN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.3, ALogP 4.06, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cn1nc(-c2ccc(C(=O)Nc3cccc(Cl)c3)cc2)c2ccccc2c1=O
InChIKey: XCFPDJFGGSUUBS-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 389.84, ALogP 4.51, HBA 4, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): COc1ccccc1N=C(S)NCCc1ccc(Cl)cc1
InChIKey: ITUNOIPEXGWZFL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 320.85, ALogP 4.1, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): N#CCCN1CCN(C(=O)c2c(N)no[n+]2[O-])CC1
InChIKey: BCXMGIBSWTWNPP-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 266.26, ALogP -1.44, HBA 7, HBD 1, PSA 126.33, QED 0.66
Compound (SMILES): Clc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: PHGMTQJBXXFRJO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.73, ALogP 3.32, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)no1
InChIKey: SODAAJHGHFLTEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476.34, ALogP 2.87, HBA 7, HBD 1, PSA 118.81, QED 0.64
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)ccc1O
InChIKey: WMZFYAJFXCCOKB-YBEGLDIGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.39, ALogP 3.74, HBA 6, HBD 2, PSA 87.07, QED 0.81
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccnc1
InChIKey: XMFHRSUEDRKTLP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.31, ALogP 1.24, HBA 5, HBD 2, PSA 93.09, QED 0.64
Compound (SMILES): O=Cc1ccnc(-c2ccc(OC(=O)c3ccco3)cc2)n1
InChIKey: WZBKNJWWXYWYIO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.27, ALogP 2.77, HBA 6, HBD 0, PSA 82.29, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1)C(C)C.O=C(O)C(F)(F)F
InChIKey: DUIPKZBCDWPOGZ-BDURURIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 389.5, ALogP 0.44, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H]1O
InChIKey: NUYDBDGECBIUPJ-MAFUWASYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 238.19, ALogP -4.29, HBA 8, HBD 6, PSA 147.68, QED 0.27
Compound (SMILES): CCCCCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C
InChIKey: IUFPYMYTGCKTOB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.48, ALogP 4.79, HBA 4, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): Cc1nc(-c2ccccn2)nc(SCC(=O)c2ccc(F)cc2)c1Cl
InChIKey: MIMUQUFNQFXHIK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.84, ALogP 4.61, HBA 5, HBD 0, PSA 55.74, QED 0.37
Compound (SMILES): Cc1cc(C(=O)CC#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: GIQOWYANJGWYJP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.41, ALogP 2.99, HBA 6, HBD 0, PSA 72.72, QED 0.68
Compound (SMILES): COc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GRDNJNRSMKWQIT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.57, ALogP 4.1, HBA 7, HBD 0, PSA 59.31, QED 0.58
Compound (SMILES): Cl.NCCn1c(-c2ccccc2)cc(C(=O)O)c1-c1ccccc1F
InChIKey: PABUJPLKLSENGX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.36, ALogP 3.62, HBA 3, HBD 2, PSA 68.25, QED 0.75
Compound (SMILES): CC(=O)OCCC(C)CCC=C(C)C
InChIKey: JOZKFWLRHCDGJA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 198.31, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): Cc1nn(C(=O)c2cccs2)c(N)c1-c1ccccc1
InChIKey: IWLLOIUNYLLJGP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.36, ALogP 3.19, HBA 5, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)o1
InChIKey: VGIXFCSVXBCUBQ-AATRIKPKSA-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 376.29, ALogP 4.33, HBA 5, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIKey: AJNJIAQYKBMFCM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.82, ALogP 3.36, HBA 4, HBD 1, PSA 71, QED 0.9
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: PWNXYRAWAFZUQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.77, ALogP 4.11, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIKey: SVXYBAQSBFDSAS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 520.59, ALogP 3.83, HBA 6, HBD 0, PSA 84.74, QED 0.39
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3NC(=O)C3CC(=O)N(c4ccc(C)cc4)C3)n2)cc1
InChIKey: IDUASKKGWICCQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 1, PSA 88.33, QED 0.46
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1F
InChIKey: CPDLPFDDSJPMSF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.39, ALogP 1.96, HBA 5, HBD 2, PSA 117.77, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1
InChIKey: KQNOSVLASOFLIV-MDZVADFISA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4924 nM (pChEMBL 5.309999942779541)
Descriptors: MW 425.55, ALogP 6.86, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NCc1ccccc1F
InChIKey: XEDYEZFRWPQYFS-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 372.42, ALogP 3.18, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): COC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12
InChIKey: SXWIFGZUVHJRBG-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 394.43, ALogP 1.91, HBA 6, HBD 1, PSA 86.63, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccnc1
InChIKey: ZZURJPDTSKXNRZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.28, ALogP 2.9, HBA 3, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): CC(CN1CCCC1)OC(=O)c1cccc(F)c1.Cl
InChIKey: BWKYSPUXWFVFIG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.3, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1noc(C)c1COC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: AAZLJARNWOCRLY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 289.38, ALogP 3.55, HBA 4, HBD 0, PSA 52.33, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1-c1ccccc1
InChIKey: MUGQFNDMWDZYLT-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 407.47, ALogP 5.82, HBA 3, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): CCCc1cc(-c2nc(N)ncc2-c2ccc3c(c2)OCCCO3)c(O)cc1OC
InChIKey: QEWSMKBZMDFIQA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.47, ALogP 4.22, HBA 7, HBD 2, PSA 99.72, QED 0.65
Compound (SMILES): O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3cccnc3)ccc21
InChIKey: NKCMFDQBACROML-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.46, ALogP 2.25, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1OC
InChIKey: QMAGJQSEZHQNJE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 284.32, ALogP 2.43, HBA 6, HBD 0, PSA 61.54, QED 0.74
Compound (SMILES): CCCC(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12
InChIKey: QLLLGTLCYGMVDG-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 362.47, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Sc1nc(Cc2ccc(Cl)cc2)nc2ccccc12
InChIKey: UIYZWJVIMFVNSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.79, ALogP 4.16, HBA 3, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): C=CCn1cccc(C(=O)Nc2ccc(OCC)cc2)c1=O
InChIKey: IEFIUEHUSCUZIM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 298.34, ALogP 2.69, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2ccc3[nH]ccc3c2)CC1
InChIKey: ZJSGDFJCGZIYNH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.51, ALogP 4.2, HBA 4, HBD 1, PSA 71.63, QED 0.61
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)Cn3nnc(-c4ccccc4Cl)n3)c2C#N)C1
InChIKey: JSPVLXXIMFMLNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 454.99, ALogP 4.72, HBA 7, HBD 1, PSA 96.49, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NC2CCCCCC2)ccc1OC
InChIKey: OYPQJHYWTRIGMH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.6, ALogP 4.36, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CCCCC1(C)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O
InChIKey: ISHJBUDZMOAMBR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.53, ALogP 1.15, HBA 6, HBD 2, PSA 125.12, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1
InChIKey: YBQSRYGDAYFXEY-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 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CSc1nnc2c(n1)OC1(Nc3ccccc3-2)C(=O)Nc2ccccc21
InChIKey: BWNXQVYDYHIFEH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.4, ALogP 2.87, HBA 7, HBD 2, PSA 89.03, QED 0.64
Compound (SMILES): COc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: KTPYTBWTSLNUGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.24, ALogP 2.2, HBA 4, HBD 0, PSA 55.61, QED 0.58
Compound (SMILES): CCCCC1(C(=O)OCC)CC(CN2CCOCC2)OC1=O
InChIKey: HHJCITZXPVTSHY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 313.39, ALogP 1.37, HBA 6, HBD 0, PSA 65.07, QED 0.52
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)s1
InChIKey: GJFOFDOUFIECBT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 493.66, ALogP 3.58, HBA 11, HBD 1, PSA 99, QED 0.29
Compound (SMILES): Cc1ccc(NN=c2c(C)nc3ccccc3[nH]c2=O)cc1
InChIKey: MWJQXHZIUSMPSJ-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 292.34, ALogP 2.47, HBA 4, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: SGBPSPBXFTXRCB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.52, ALogP 2.78, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2ccc(C)cc2C)c2ccccc12
InChIKey: AHJRAELVJNWEIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 4.1, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CC(=O)N(C(C)=O)c1ccc2nc(C)nc(O)c2c1
InChIKey: BTZWQQLTLXGSRQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.26, ALogP 1.54, HBA 5, HBD 1, PSA 83.39, QED 0.84
Compound (SMILES): CC/C(NCC1CCCO1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: PFBNKLOZYVRYCQ-FOCLMDBBSA-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 357.41, ALogP 1.7, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): CCNc1nc(NCC)n2c(SC(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)nnc2n1
InChIKey: BDJZGTZTTCHZIG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 517.45, ALogP 5.16, HBA 9, HBD 3, PSA 109.13, QED 0.26
Compound (SMILES): OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c[nH]c2ccccc12
InChIKey: TXFLYGDCORIQFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.42, ALogP 4.04, HBA 3, HBD 2, PSA 42.5, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: ZZAAROUDTCTVDL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.37, ALogP 2.47, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): O=C(O)c1nnsc1-c1ccc(-c2snnc2C(=O)O)cc1
InChIKey: FKLUDLBKVQQJJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.34, ALogP 2.12, HBA 8, HBD 2, PSA 126.16, QED 0.74
Compound (SMILES): CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: VYGXGDJJDIBRJI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.43, ALogP 2.01, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): C=CCn1c(SCc2ccccc2)nc(O)cc1=O
InChIKey: JEBABLRVONNPRZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.35, ALogP 2.43, HBA 5, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): CCCCc1nnc(NC(=O)CSCc2cc(=O)n3cc(C)sc3n2)s1
InChIKey: OKAUHDMDQBODNF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.56, ALogP 3.13, HBA 9, HBD 1, PSA 89.25, QED 0.61
Compound (SMILES): CC1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: ZIDKQCBQNLSWTG-RHDGPOJRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.37, ALogP 3.94, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nc(C)cs1
InChIKey: LLTKNAKTJMDJRK-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 294.4, ALogP 3.43, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): Oc1ccc(/C=C/c2ccccc2)c2cccnc12
InChIKey: NOQDYVNPBMKQDH-CMDGGOBGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 24270 nM (pChEMBL 4.619999885559082)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCOc1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIKey: JKDGINSEVJAANR-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 339.4, ALogP 2.7, HBA 4, HBD 2, PSA 76.24, QED 0.66
Compound (SMILES): Cc1oc(-c2cc(F)ccc2F)nc1CN1CCN(c2ncnc3ccccc23)CC1
InChIKey: BBONECLXRTUPDS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.45, ALogP 4.19, HBA 6, HBD 0, PSA 58.29, QED 0.49
Compound (SMILES): Cc1ccc(C)c(NC(=S)c2ccc3ccccc3n2)c1
InChIKey: WHUGPOPGHHQGRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.41, ALogP 4.64, HBA 2, HBD 1, PSA 24.92, QED 0.7