lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1Br
InChIKey: GMXODFQIYRQPFS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.29, ALogP 4.19, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1.Cl
InChIKey: GVYMPKZUPROGHE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 451.61, ALogP 2.58, HBA 6, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): Fc1cccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QMQFMDFYNGFSMN-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 296.3, ALogP 3.47, HBA 4, HBD 0, PSA 36.28, QED 0.74
Compound (SMILES): Cl.NCCc1nnc(SCc2ccccc2)o1
InChIKey: YFNQNZDBYWOVNX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.31, ALogP 1.86, HBA 5, HBD 1, PSA 64.94, QED 0.8
Compound (SMILES): CSC1=N/C(=C\c2ccccc2)C(=O)N1C
InChIKey: TUZDVWFPOBZFFC-NTMALXAHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 232.31, ALogP 2.22, HBA 3, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): NC(=NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: KTPIJEJNSHMALF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.38, ALogP 3.67, HBA 5, HBD 1, PSA 107.82, QED 0.23
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCCC3)cc1
InChIKey: JKMFCZPZZSCFBC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.59, ALogP 5.85, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): NC(=O)NC(=O)CSc1ccccc1
InChIKey: DXWLBLJROYJRKC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.26, ALogP 0.97, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): CCc1ccccc1NNC(=O)CCc1ccccc1
InChIKey: GFXTYTMAXZMCQU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.36, ALogP 3.32, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC/C(C)=C1\SC(N2CCN(C(C)=O)CC2)=NC1=O
InChIKey: MXJFCDITSDEIIK-LUAWRHEFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.38, ALogP 1.46, HBA 4, HBD 0, PSA 52.98, QED 0.68
Compound (SMILES): O=C(NCC1CCCO1)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O
InChIKey: OULBIRYRDFJELT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.39, ALogP 2.85, HBA 6, HBD 2, PSA 101.66, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1
InChIKey: IQSCVDOSIOSFRV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.53, ALogP 1.81, HBA 8, HBD 2, PSA 113.75, QED 0.43
Compound (SMILES): COc1ccc(C2CC3=NC(C)=C(C#N)C(c4ccc(N(C)C)cc4)C3=C(O)C2)cc1
InChIKey: AEKCTCJZGUGATJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.52, ALogP 5.49, HBA 5, HBD 1, PSA 68.85, QED 0.72
Compound (SMILES): c1ccc2c(c1)CCC[C@H]2C1=NCCN1
InChIKey: BYJAVTDNIXVSPW-GFCCVEGCSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 200.28, ALogP 2.11, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CC(Oc1ccccc1)c1ccnc2nc(N3CCOCC3)nn12
InChIKey: GJAAGHWHBIKINE-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 325.37, ALogP 2.1, HBA 7, HBD 0, PSA 64.78, QED 0.73
Compound (SMILES): O=C1CN(C(=O)Nc2ccccc2Cl)C(c2ccccc2)c2c(sc3c2CCCC3)N1
InChIKey: VZAYDFOWHYGMKR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 451.98, ALogP 5.86, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(-n2cnnn2)cc1
InChIKey: ZDYULAAQKNTMGD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.32, ALogP 1.08, HBA 7, HBD 2, PSA 110, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc1
InChIKey: WLCJRYRDQZJYPS-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 381.48, ALogP 3.3, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)N2CCOCC2)cc1
InChIKey: SGGDMARYMXSLNE-FFJJFXQHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.54, ALogP 4.05, HBA 4, HBD 1, PSA 67.87, QED 0.37
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2csnn2)cc1
InChIKey: URNSTIGTVZZZCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 294.36, ALogP 1.67, HBA 6, HBD 2, PSA 76.14, QED 0.84
Compound (SMILES): COc1ccc(OC)c(Nc2nc(NCCCN(C)C)nc(N)c2[N+](=O)[O-])c1
InChIKey: MKYRQCVELNFPRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.43, ALogP 2.09, HBA 10, HBD 3, PSA 140.7, QED 0.31
Compound (SMILES): COc1cccc(OCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1
InChIKey: RUHMTBMGXPNEQR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.3, ALogP 3.23, HBA 7, HBD 0, PSA 100.52, QED 0.51
Compound (SMILES): Cc1ccc(C2CC(=O)C=C(O)C2)cc1
InChIKey: VBBBVMOMEYQBNU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 202.25, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCCCSc1nc(N)c(NC(=O)c2ccco2)c(O)n1
InChIKey: JGPMCZMLDWRTOZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.36, ALogP 2.5, HBA 7, HBD 3, PSA 114.27, QED 0.43
Compound (SMILES): COCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: YKDRHKCETNMLHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.2, ALogP -1.05, HBA 7, HBD 1, PSA 112.18, QED 0.38
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1
InChIKey: BSIAMXWGLYUNAP-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 415.54, ALogP 3.18, HBA 6, HBD 2, PSA 87.63, QED 0.8
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccccc2F)c(=O)n(-c2ccccc2)n1C
InChIKey: DJMGJIAWHSVVQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.4, ALogP 2.42, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
InChIKey: OPQAOTKOIIWFQA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 485.01, ALogP 4.52, HBA 4, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): CN(C)c1ccc(N=Nc2cccc3ccoc23)cc1
InChIKey: LHVRXAUETJRESN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.32, ALogP 4.91, HBA 4, HBD 0, PSA 41.1, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(C)cc2)cc1
InChIKey: MSPBDGADRLUTQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.41, ALogP 3.23, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)cc1
InChIKey: CHOOCKOZXCFEJI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.48, ALogP 3.7, HBA 7, HBD 1, PSA 94.7, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCn2c(C)cc3ccccc32)c(C)c1
InChIKey: XAAFFGFVAKFPPK-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 356.49, ALogP 3.85, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3ccc(OCCOc4ccccc4)c(OC)c3)C(=O)N=C2S1
InChIKey: MXSIQOJZQUUFIR-DZLJMLGJSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.52, ALogP 4.18, HBA 7, HBD 1, PSA 96.57, QED 0.48
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2Cl)ccc1N1CCCCC1
InChIKey: LLDFOWSVTJRPQP-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 549.48, ALogP 6.44, HBA 5, HBD 3, PSA 99.77, QED 0.32
Compound (SMILES): CCCCC1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: SHANOOLFTYPLRN-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 285.39, ALogP 4.6, HBA 4, HBD 0, PSA 51.81, QED 0.81
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)OCC(=O)N1CCCc2ccccc21
InChIKey: NBSTZANVKVJCDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.25, ALogP 3.89, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1
InChIKey: OFBANDBMHLEMFA-XRKRLSELSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 474.73, ALogP 6.02, HBA 4, HBD 2, PSA 61.8, QED 0.24
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2nc(C)no2)c(=O)c2ccccc21
InChIKey: WKPVILRTKGEERV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.44, ALogP 1.94, HBA 9, HBD 1, PSA 121.25, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2nc(-c3ccccn3)cs2)ccc1[N+](=O)[O-]
InChIKey: UNAXXAIHSRYAKD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.36, ALogP 3.67, HBA 6, HBD 1, PSA 98.02, QED 0.58
Compound (SMILES): CCC(C)C(=O)Nc1nnc(-c2cccs2)s1
InChIKey: DPBQUVPSDSGXLG-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 267.38, ALogP 3.25, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): CC1(C)CC(S)=Nc2ccccc2S1
InChIKey: GXHAWMRBLUPWIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.37, ALogP 3.92, HBA 2, HBD 1, PSA 12.36, QED 0.66
Compound (SMILES): Cc1cc(C)cc(OC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c1
InChIKey: AMXVCYRHSFZNJT-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.36, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.53
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(CCc4ccccc4)c3nc12
InChIKey: GDBXLWKJWBUEQZ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 7896 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.53, ALogP 2.59, HBA 7, HBD 2, PSA 101.48, QED 0.43
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccccc3)c3ccccn3)cc(=O)c2cc1Cl
InChIKey: IQDHUWNGWBDOAP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.85, ALogP 5, HBA 4, HBD 0, PSA 63.41, QED 0.48
Compound (SMILES): COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCCc1ccccc1
InChIKey: IJFMJYGZOMXZAD-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.47, ALogP 3.49, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CCCCC2)cc1
InChIKey: KRSHJBOTEXWMAQ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.48, ALogP 5.6, HBA 4, HBD 2, PSA 80.57, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(COCc2ccccc2Cl)OCc2ccccc2Cl)n(C)c1=O
InChIKey: WXHIVVZZPCXDJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.39, ALogP 3.54, HBA 8, HBD 0, PSA 80.28, QED 0.35
Compound (SMILES): COc1cccc(C(=O)O/N=C(\N)c2ccncc2)c1OC
InChIKey: HYLYUCPTOWEMDB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.3, ALogP 1.58, HBA 6, HBD 1, PSA 96.03, QED 0.39
Compound (SMILES): Cc1ccc(OCCNC(=O)c2ccccc2O)cc1
InChIKey: SZVNNPPFJGXQBJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.32, ALogP 2.51, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1
InChIKey: ONYQWSAKZLZVOG-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 386.47, ALogP 3.53, HBA 5, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): CC(C)CNC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIKey: FMWWVYYHLQOXDB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 427.45, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.53
Compound (SMILES): Cl.O=C(CSC1=NCCN1)NC12CC3CC(CC(C3)C1)C2
InChIKey: GKZOADAFZMEKOX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.44, ALogP 1.76, HBA 4, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): N#CC1=C(SCC(=O)Nc2ccc(C(=O)O)cc2)NC(=O)CC1c1ccco1
InChIKey: RDLJOOFXRMOICK-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 397.41, ALogP 2.69, HBA 6, HBD 3, PSA 132.43, QED 0.68
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: PCLNJQQUFNAFMN-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.76, ALogP 2.13, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CCN(CC)Cc1c(O)ccc2occ(C(=O)c3ccc(OC)cc3)c12
InChIKey: XKJDSSLILHNZSP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.42, ALogP 4.22, HBA 5, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): Fc1ccc(OCCCCCn2ccnc2)cc1
InChIKey: HRCADLUJXNOEPD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.3, ALogP 3.27, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): O=C(Nc1cc(F)ccc1F)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: AOKAAGCHZZHADB-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 475.5, ALogP 4.43, HBA 5, HBD 1, PSA 72.16, QED 0.46
Compound (SMILES): CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2
InChIKey: HKEXSVHEPUVAPQ-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 630 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 376.21, ALogP 3.32, HBA 5, HBD 0, PSA 65.37, QED 0.6
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)N1CCCCC1
InChIKey: OHKTWFHDALUOPU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.52, ALogP 3.97, HBA 5, HBD 1, PSA 70.99, QED 0.4
Compound (SMILES): O=C(c1cncc(Br)c1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: PLLQGQBBUYEOPJ-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 433.31, ALogP 1.43, HBA 7, HBD 0, PSA 74.69, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)CC1
InChIKey: LEJQYKLFQCEFIV-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 424.48, ALogP 3.53, HBA 6, HBD 0, PSA 69.36, QED 0.59
Compound (SMILES): CCN1CCc2c(sc(-n3cccc3)c2C(C)NC(=O)Nc2ccc(Br)cc2)C1
InChIKey: ZTRTXAPXDPSGPC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.44, ALogP 5.56, HBA 4, HBD 2, PSA 49.3, QED 0.51
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2csc3c2CCCC3)n1
InChIKey: JZEMCQIPOQXYAA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.47, ALogP 3.44, HBA 6, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1OC(=O)CCC.[Na+]
InChIKey: KRBZRVBLIUDQNG-JBVYASIDSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.39, ALogP 1.69, HBA 11, HBD 2, PSA 163.99, QED 0.45
Compound (SMILES): CCc1ccc2oc(-c3ccc(C)c(NC(=O)Cc4ccccc4)c3)nc2c1
InChIKey: BNHBWGCEDGWYNI-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 370.45, ALogP 5.55, HBA 3, HBD 1, PSA 55.13, QED 0.5
Compound (SMILES): CC(C)CCNC(=O)Cn1c(SCc2cccc(F)c2)nc2ccncc21
InChIKey: ZOEDYEWCYVOXFA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.5, ALogP 4.03, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCCCCCCCSc1n[nH]c(N)n1
InChIKey: ZENVYDNEKHBMPM-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 228.36, ALogP 2.84, HBA 4, HBD 2, PSA 67.59, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CC(=O)Nc1ccccc1C(=O)OC
InChIKey: WEAXFFZWFSZZNH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.36, ALogP 2.23, HBA 6, HBD 2, PSA 110.8, QED 0.6
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: RYZDOQKAVMTMEV-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 433.53, ALogP 1.67, HBA 6, HBD 0, PSA 79.39, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIKey: SCDILUAZXZHHAK-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 305.37, ALogP 2.25, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C1C=CC(=O)C(C2=C3C(=O)N(CCc4ccccc4)CC(=O)N3CCC2)=C1
InChIKey: BUOLDNZXUBADKY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.41, ALogP 1.58, HBA 4, HBD 0, PSA 74.76, QED 0.75
Compound (SMILES): COc1ccc(CCN(C)C2CCCN(C(=O)CCSC)C2)cc1OC
InChIKey: UKOYDAVGKJIOAX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 380.55, ALogP 2.92, HBA 5, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): Cc1ccc(C)c(NC(S)=Nc2cccnc2)c1
InChIKey: OQYHNKPEKXBZEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.36, ALogP 3.73, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: IXDLOPZMHOMLAB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.34, ALogP 1.7, HBA 9, HBD 2, PSA 157.33, QED 0.5
Compound (SMILES): Cc1c(OCc2ccc(C(=O)O)o2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: ABKKIHXIMHPKJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.33, ALogP 3.46, HBA 5, HBD 1, PSA 89.88, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)N1c2ccccc2CCc2ccccc21
InChIKey: VGKXNIMVSZFWCO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.38, ALogP 4.5, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)C(C)N1CCCC1)c1ccccc1CC2.Cl
InChIKey: LPPWHHHLFWEJAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.51, ALogP 4.5, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccccc3Cl)[nH]2)CC1
InChIKey: CADAGQIVDPUEEB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.96, ALogP 3.57, HBA 6, HBD 1, PSA 74.35, QED 0.59
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1F
InChIKey: ZNSWOQRVLYTDIS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.85, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2OCc2cc(=O)n3c(C)csc3n2)cc(OC)c1OC
InChIKey: BUPLNMIHHXXBEC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.53, ALogP 3.92, HBA 9, HBD 1, PSA 100.39, QED 0.41
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: SFRUMHJJLICHGR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.54, ALogP 2.44, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): COCCN1CC(=O)N2C(c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: DNRCBIJRBVKDQJ-AJZOCDQUSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.48, ALogP 2.51, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): c1ccc(C2=Nn3c(nnc3-c3cccnc3)SC2)cc1
InChIKey: NZJZSQHLGGGFJH-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 293.36, ALogP 2.7, HBA 6, HBD 0, PSA 55.96, QED 0.73
Compound (SMILES): Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1cccc(F)c1
InChIKey: JTPIZFRLMZCCLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.3, ALogP 2.44, HBA 6, HBD 0, PSA 82.96, QED 0.54
Compound (SMILES): Cc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)cc1
InChIKey: MVPJUQANQDIJQE-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 392.5, ALogP 5.17, HBA 3, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): CSc1nc(N2CCOCC2)c2sccc2n1
InChIKey: ZKBCQBSOBYLQKT-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 267.38, ALogP 2.25, HBA 6, HBD 0, PSA 38.25, QED 0.62
Compound (SMILES): Cc1ccc(Cl)c(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: BOJVMECORMSWKS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.77, ALogP 1, HBA 8, HBD 0, PSA 88.12, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2c3cccc4cccc(c34)C2Sc2ncccn2)cc1
InChIKey: OITMRGUQXMGHLC-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 433.56, ALogP 4.8, HBA 5, HBD 1, PSA 71.95, QED 0.46