lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc(O)cc1=O
InChIKey: DPQVSZAVFNPNOK-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 360.48, ALogP 3.01, HBA 6, HBD 1, PSA 72.19, QED 0.48
Compound (SMILES): CCCCCC1CC(CC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1
InChIKey: USYPSOXZEGPBPI-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 382.91, ALogP 4.06, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccco1
InChIKey: BTEYKWXBKQXAHV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.42, ALogP 3.14, HBA 4, HBD 2, PSA 88.41, QED 0.87
Compound (SMILES): Cc1cc(C)c(NC(=O)CCCC(=O)O)c(Cl)c1
InChIKey: HUSBLKGBYQDXHA-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 269.73, ALogP 3.15, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2nccnc2C(=O)O)cc1C
InChIKey: OQKMVONUCUTJBK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 271.28, ALogP 2.04, HBA 4, HBD 2, PSA 92.18, QED 0.89
Compound (SMILES): CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1
InChIKey: AKLBIJAHADISHT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.45, ALogP 2.89, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): CC1=Nn2c(nnc2C2CCCCC2)SC1
InChIKey: MHRYLMWIBKZLRT-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 236.34, ALogP 2.66, HBA 5, HBD 0, PSA 43.07, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
InChIKey: DRTGMAWTMKMCDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.57, ALogP 3.69, HBA 5, HBD 0, PSA 59.5, QED 0.71
Compound (SMILES): CCC1(CC)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21
InChIKey: BUZHKGXZGKMOHM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.43, ALogP 2.85, HBA 4, HBD 3, PSA 78.01, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCCC2c2cccnc2)c1
InChIKey: KYFNDZKGBWQQJH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 347.4, ALogP 2.91, HBA 5, HBD 0, PSA 93.41, QED 0.63
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: HSHAUODYVDVKSF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.43, ALogP 0.09, HBA 6, HBD 2, PSA 121.88, QED 0.67
Compound (SMILES): O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1
InChIKey: XENGVELZLYGIBJ-UKTHLTGXSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.2, ALogP 3.32, HBA 5, HBD 2, PSA 97.62, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccc(C)c(C)c1
InChIKey: GHFZLIUBUSEQLW-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 449.58, ALogP 5.31, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2ccccn2c1=O
InChIKey: LSJQTWCTMPIGRY-FOWTUZBSSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 389.41, ALogP 3.57, HBA 7, HBD 0, PSA 93.69, QED 0.38
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC3CC3)C(=O)N2C1=O
InChIKey: QXLKXHGQACBPEC-JPXDGAFASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 457.48, ALogP 0.85, HBA 7, HBD 0, PSA 121.37, QED 0.34
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIKey: XBVDZNROKFMWLL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.37, ALogP 1.59, HBA 7, HBD 1, PSA 116.24, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1
InChIKey: HUJPAYSZLDEATK-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 373.46, ALogP 3.76, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: WIRSURQJTPPIPH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.83, ALogP 4.41, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: OLWIOBBJLBPIJD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.58, ALogP 4.99, HBA 6, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: IONFHWANFSEYKJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.41, ALogP 1.5, HBA 5, HBD 2, PSA 93.19, QED 0.62
Compound (SMILES): Cc1[nH]c2nc(SCC(=O)c3ccc([N+](=O)[O-])cc3)nc-2cc1Br
InChIKey: SIXUFPCRMWZDMV-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 407.25, ALogP 3.86, HBA 6, HBD 1, PSA 101.78, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3cc(C)ccc3C)c3nc(C)ccc3c2=O)cc1
InChIKey: XLBMJJDZGVWJKT-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 396.49, ALogP 4.91, HBA 4, HBD 0, PSA 51.96, QED 0.46
Compound (SMILES): Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccc(F)cc1
InChIKey: JNHUHQXCBNCSAN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.71, ALogP 3.54, HBA 5, HBD 0, PSA 52.71, QED 0.65
Compound (SMILES): O=C(CCOc1ccccc1)NCc1ccccc1
InChIKey: SLTBEBSIBTXWJA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.32, ALogP 2.77, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc(C(C)=O)c2)cc1OC
InChIKey: YEPVNZOCKQTFIC-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 330.41, ALogP 3.94, HBA 4, HBD 2, PSA 59.92, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N(C)Cc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1
InChIKey: WUPQSNFWLHFMRG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.38, ALogP 5.29, HBA 4, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C(C)C)no2)c1
InChIKey: FUBYSGQBZRVACW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.48, ALogP 1.81, HBA 6, HBD 2, PSA 96.7, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)oc2N2CCOCC2)cc1
InChIKey: KEXNWHFQUJHJDP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.39, ALogP 1.96, HBA 6, HBD 0, PSA 72.64, QED 0.86
Compound (SMILES): N=C(NOS(=O)(=O)c1ccc(Br)cc1)c1ccncc1
InChIKey: WOHYBDHDSUHELX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.2, ALogP 2.08, HBA 5, HBD 2, PSA 92.14, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-n3nncc3-c3ccccc3)cc2)cc1
InChIKey: ZJMWGPMHRIVTGI-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 447.52, ALogP 3.44, HBA 6, HBD 1, PSA 97.19, QED 0.49
Compound (SMILES): O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1
InChIKey: MJMBCHAYJMARPU-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 320.85, ALogP 4.64, HBA 3, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc(-c2nc(-c3ccccn3)no2)cc1
InChIKey: GACWELRRCMKDCW-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)c(OC)c1
InChIKey: QCIRJZNNQOUEGL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.48, ALogP 4.56, HBA 5, HBD 1, PSA 73.59, QED 0.46
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N=C(S)Nc1ccccc1
InChIKey: WABWYBYEMDVSRE-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 435.55, ALogP 5.77, HBA 4, HBD 3, PSA 71.95, QED 0.24
Compound (SMILES): O=C(C[n+]1ccn(Cc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: VLYDUPDNZUYZLM-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.34, ALogP 2.62, HBA 4, HBD 0, PSA 69.02, QED 0.3
Compound (SMILES): CN1C(=O)c2ccccc2C(C(=O)NCC2CCCO2)C1c1c[nH]c2ccccc12
InChIKey: LPGNLWZFYXQVTR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.48, ALogP 3.37, HBA 3, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)CSc2sccc21
InChIKey: MDESVXURCXTBGM-UXBLZVDNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.36, ALogP 4.26, HBA 3, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)NNC(=O)c2ccccc2)c2ccccc2n1
InChIKey: KUUJHMPVWPOXRN-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 5462 nM (pChEMBL 5.260000228881836)
Descriptors: MW 394.5, ALogP 3.48, HBA 5, HBD 2, PSA 83.98, QED 0.4
Compound (SMILES): O=C1CC(c2c(F)cccc2Cl)c2c(ccc3ccccc23)N1
InChIKey: JLSBGLCGMJLBHS-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 325.77, ALogP 5.11, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC
InChIKey: JMZQLABMAKATBU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.42, ALogP 1.44, HBA 6, HBD 0, PSA 89.29, QED 0.78
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIKey: SLJAUEPRDFEAAA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.49, ALogP 2.95, HBA 6, HBD 2, PSA 101.15, QED 0.31
Compound (SMILES): Cc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(C)c1C(=O)Nc1ccccc1
InChIKey: SRCBJXRXPFYTJR-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 469.52, ALogP 4.9, HBA 7, HBD 1, PSA 113.06, QED 0.24
Compound (SMILES): CCOc1ccc(-n2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: HOQMVCXJJGYVLX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 392.48, ALogP 3.97, HBA 6, HBD 0, PSA 53.23, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)cc1
InChIKey: CUDGHXOJZKQYJR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.38, ALogP 2.22, HBA 6, HBD 1, PSA 94.32, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: PROGPZHETJREQH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 475.57, ALogP 3.77, HBA 7, HBD 1, PSA 87.66, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC(=O)N1CCc2ccccc21
InChIKey: XTJAHBWQBKMHDF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 2.26, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2coc(C)n2)cc1
InChIKey: RKWQCZSVULEZDQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 356.45, ALogP 3.86, HBA 4, HBD 0, PSA 63.41, QED 0.67
Compound (SMILES): Cn1nc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)O
InChIKey: JSPPWDNAGCEJFZ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 303.27, ALogP 1.14, HBA 6, HBD 2, PSA 102.68, QED 0.88
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(SCc3ccccc3)o2)SC1=S
InChIKey: LSOPXFMCYXTKBT-JYRVWZFOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 3.86, HBA 6, HBD 1, PSA 70.75, QED 0.46
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: RAPMVDQRLQNABP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.48, ALogP 4.05, HBA 6, HBD 2, PSA 92.18, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: RZYMZMQDQOJWQM-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.36, ALogP 1.58, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): Cn1cc[n+](C)c1P(=S)(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: OJQCZHSGEOGXGG-UHFFFAOYSA-M
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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.39, ALogP 1.61, HBA 2, HBD 0, PSA 8.81, QED 0.53
Compound (SMILES): O=C1/C(=C/c2ccncc2)SC(=S)N1N1CCOCC1
InChIKey: PPMHZCJITGOGQO-LUAWRHEFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.4, ALogP 1.53, HBA 6, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): c1ccc(OCCn2c(-c3ccco3)nc3ccccc32)cc1
InChIKey: YFXYPPMYYWKFQS-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 304.35, ALogP 4.38, HBA 4, HBD 0, PSA 40.19, QED 0.55
Compound (SMILES): CCN1CCN(CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: OZPXGHWLZCULDI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.79, ALogP 2.36, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC(=O)N1CCCc2ccccc21
InChIKey: QCPWWWBTUSZYMF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 2.65, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): O=c1c2ccccc2c2ccccc2c(=O)n1CC1CCCO1
InChIKey: TWXNAQPMENKMJN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 2.69, HBA 4, HBD 0, PSA 48.3, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(N)=O
InChIKey: OZFANALXKZFARG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.66, ALogP 2.4, HBA 3, HBD 1, PSA 69.12, QED 0.87
Compound (SMILES): Cc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1C
InChIKey: OETXXFCDWMZGKQ-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 309.32, ALogP 2.51, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): COc1ccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cc1OC
InChIKey: CZSLWJFLLJGXGP-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 389.92, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: UGBRZTFAAYLZEQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.24, ALogP 5.36, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): O=C(c1ccco1)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIKey: WGXYCFDMOFLIDN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.36, ALogP 3.23, HBA 7, HBD 1, PSA 85.84, QED 0.6
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCC(C)CC1
InChIKey: CABFEBBOJPREEP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.45, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): Cc1nn(CC(=O)NCc2ccccc2)c(=O)c2ccccc12
InChIKey: XQSHUJGQHWBKTF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 307.35, ALogP 2.02, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): COc1ccccc1Nc1c([N+](=O)[O-])cncc1[N+](=O)[O-]
InChIKey: DLCAXRMCEPKZTC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.24, ALogP 2.65, HBA 7, HBD 1, PSA 120.43, QED 0.66
Compound (SMILES): CCCc1oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2c1C(=O)OCC
InChIKey: SOCRSDFUFQUFAI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.48, ALogP 4.37, HBA 6, HBD 1, PSA 94.84, QED 0.55
Compound (SMILES): CC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: ASEYOZIRWCIDJX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.5, ALogP 1.95, HBA 7, HBD 0, PSA 85.16, QED 0.71
Compound (SMILES): c1cnc(SCCOc2cccc3ccccc23)nc1
InChIKey: FZRICGVLOQVALD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.37, ALogP 3.8, HBA 4, HBD 0, PSA 35.01, QED 0.4
Compound (SMILES): CN(C)CCN(Cc1ccco1)C(=O)c1oc2ccccc2c1NC(=O)COc1ccccc1
InChIKey: VQGWQQYSVVGMPB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 461.52, ALogP 4.25, HBA 6, HBD 1, PSA 88.16, QED 0.38
Compound (SMILES): O=C(Nc1cccc(F)c1)NC1CCCCCCC1
InChIKey: KQBMETCMIIYQPE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.34, ALogP 4.06, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C#N)cc1OCC
InChIKey: IBFHNZDUBMGVSG-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 410.47, ALogP 2.86, HBA 6, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): CC(C)c1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1
InChIKey: NHMJZEMLHXRQTM-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 408.5, ALogP 2.91, HBA 5, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): O=S1(=O)N=C(Nc2nncs2)c2ccccc21
InChIKey: AWGSASMHCRGOHV-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 266.31, ALogP 1.1, HBA 6, HBD 1, PSA 84.31, QED 0.84
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1ccccc1N1CCCC1
InChIKey: OGJQARAKPWBIDU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.87, ALogP 3.7, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CN(C)CCCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1.O=C(O)C(=O)O
InChIKey: HNMQLFHSLFPGFW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.58, ALogP 5.82, HBA 4, HBD 1, PSA 24.5, QED 0.5
Compound (SMILES): CC(O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: BTGYFMZRCNIJRW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 209.33, ALogP 1.93, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: PPDJTQGEKUYODN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.36, ALogP 2.42, HBA 7, HBD 0, PSA 98.67, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)ON(C)C1c1ccccc1
InChIKey: PLPYXFSFLOKFPT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.37, ALogP 3.58, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COC(=O)c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: CJTXOTLTFMCCSV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 236.66, ALogP 2.52, HBA 3, HBD 1, PSA 54.98, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1
InChIKey: JQZXAFCQUPVNCR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.38, ALogP 3.68, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=Cc1nc(-c2ccccc2Cl)n2ccccc12
InChIKey: WLNJXLNGLGIZDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.69, ALogP 3.47, HBA 3, HBD 0, PSA 34.37, QED 0.66
Compound (SMILES): Clc1ccc(Nc2nc(C3CC3)cs2)cc1
InChIKey: ZFBCAPDBULKKPX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.75, ALogP 4.42, HBA 3, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): O=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccnc2)N1Cc1ccco1
InChIKey: CWMDVXRKGVXIDD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.25, ALogP 4.29, HBA 5, HBD 0, PSA 76.55, QED 0.48
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C)n1CC1COc2ccccc2O1
InChIKey: DMJGWZLUEZKFHS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.53, ALogP 5.11, HBA 8, HBD 0, PSA 79.38, QED 0.27
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccc(Cl)cc2)N=C(N)c2ccccc21
InChIKey: VNTZJRCGIQLNFC-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 428.92, ALogP 5.04, HBA 5, HBD 1, PSA 82.48, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=[N+](\[O-])C2N(c3ccccc3)C(=S)SC2(C)C)cc1
InChIKey: ZTENRBUOFCPZTN-HMAPJEAMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.56, ALogP 4.32, HBA 4, HBD 0, PSA 32.55, QED 0.26
Compound (SMILES): CCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N
InChIKey: JTVROUJNGJVMLQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.37, ALogP 3.62, HBA 5, HBD 1, PSA 75.01, QED 0.82
Compound (SMILES): OCCOc1ccc(C2=NCCO2)cc1
InChIKey: NQDAXIZYJRXVHV-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 207.23, ALogP 0.83, HBA 4, HBD 1, PSA 51.05, QED 0.8
Compound (SMILES): O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)Nc1ccc(F)c(F)c1
InChIKey: JCCRJQAZJOTGEW-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 493.9, ALogP 4.6, HBA 6, HBD 1, PSA 81.29, QED 0.37