lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1ccc(CN=C(S)NCc2ccccc2)cc1
InChIKey: XGMZBBCHNFWWKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.48, ALogP 4.3, HBA 2, HBD 2, PSA 33.62, QED 0.45
Compound (SMILES): Cc1sc2ccc3sccc3c2[n+]1C.[I-]
InChIKey: AVNVHMZWOWEWST-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.34, ALogP 3.25, HBA 2, HBD 0, PSA 3.88, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: GGPCOHHMZFVBDG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.42, ALogP 2.7, HBA 5, HBD 1, PSA 54.04, QED 0.92
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n(C3CCCCC3)cc2n(C)c1=O
InChIKey: HXPQZFHBZKGUEF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.42, ALogP 3.21, HBA 5, HBD 0, PSA 48.93, QED 0.72
Compound (SMILES): Oc1ccccc1-c1nnc(S)n1Cc1ccccc1
InChIKey: IUHGQACRBIWIRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 283.36, ALogP 2.99, HBA 5, HBD 2, PSA 50.94, QED 0.73
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(Cl)cc1)N1CCOCC1)OCO2
InChIKey: ZVYDMWFVIVJDTC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 347.8, ALogP 3.2, HBA 5, HBD 1, PSA 51.16, QED 0.92
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: OYHXBMMYGNHLIE-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 328.37, ALogP 4.42, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): CCc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(C)(=O)=O)cc1
InChIKey: IAXZWXBVRUSWGK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.53, ALogP 4.27, HBA 6, HBD 2, PSA 89.26, QED 0.6
Compound (SMILES): Cc1cc(Cl)cc2sc(NC(=O)c3ccco3)nc12
InChIKey: AEOFSMBPFVKJKT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.75, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2nonc12
InChIKey: ZJIIHORMYKLGGH-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 456.46, ALogP 1.98, HBA 11, HBD 2, PSA 139.26, QED 0.29
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCN(c2cccc(Cl)c2)CC1
InChIKey: PZRCZOPITMIRAL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.8, ALogP 3.79, HBA 6, HBD 0, PSA 69.44, QED 0.71
Compound (SMILES): Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: MKRHOBOFCWCKMQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.38, ALogP 3.93, HBA 4, HBD 1, PSA 72.3, QED 0.87
Compound (SMILES): CC[n+]1c(C)sc2c(C)cc(C)cc21.[I-]
InChIKey: JMWLVRGYKGOHDR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 206.33, ALogP 3.13, HBA 1, HBD 0, PSA 3.88, QED 0.63
Compound (SMILES): COc1ccc(C(=O)CCC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: BRYMWRDRIWGPGF-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.36, ALogP 3.5, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): CC(C)C(CC(=O)NCc1ccco1)c1ccco1
InChIKey: HBZBFEFNBBSWSX-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 261.32, ALogP 3.32, HBA 3, HBD 1, PSA 55.38, QED 0.87
Compound (SMILES): O=c1c2c(-c3ccc(Cl)cc3)csc2nc2n1CCC2
InChIKey: AZIPSSOTXZOXSI-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.79, ALogP 3.72, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: ZMSDHYXFUJUMDA-OSBQEZSISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.47, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(Br)cc2)n1
InChIKey: NZHHAKVDBRMLFL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.22, ALogP 2.66, HBA 4, HBD 1, PSA 71.95, QED 0.93
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cnccn2)c1
InChIKey: DCDZFMSNLNXGCH-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 315.36, ALogP 2.03, HBA 8, HBD 1, PSA 74.95, QED 0.74
Compound (SMILES): CN(C)Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: PNBKDXJNLKRCBL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 237.26, ALogP -0.98, HBA 6, HBD 1, PSA 75.92, QED 0.73
Compound (SMILES): O=C(O)c1ccc(NCc2nc3ccccc3n2CCOc2ccccc2Cl)cc1
InChIKey: WCDGAMMJLZDUAT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.88, ALogP 5.08, HBA 5, HBD 2, PSA 76.38, QED 0.41
Compound (SMILES): Cc1ccc(Nc2c(-c3ccccn3)nc3cc(C)ccn23)cc1
InChIKey: OKBRSFBMWSQJOI-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 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)c(C)n1Cc1ccccc1
InChIKey: WNQUEXAZHLXJPX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 419.44, ALogP 2.92, HBA 6, HBD 0, PSA 92.83, QED 0.33
Compound (SMILES): CCN(CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1)c1ccccc1
InChIKey: MZHPXSAAXMLFON-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.57, ALogP 3.44, HBA 5, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIKey: PMOODWWXPZUASR-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 353.43, ALogP 1.99, HBA 6, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): N#Cc1ccc(CN2CC3(CCN(C(=O)c4ccco4)CC3)C2)cc1
InChIKey: RNNXKHODAWEJHN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.41, ALogP 2.89, HBA 4, HBD 0, PSA 60.48, QED 0.87
Compound (SMILES): Nc1[nH]nc2nc3ccccc3cc12
InChIKey: KEVOFPICRVTBPL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 184.2, ALogP 1.69, HBA 3, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): CCN=C(S)N=C(N)N[N+](=O)[O-]
InChIKey: HXGHHLVCSUYOKY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 191.22, ALogP -0.61, HBA 3, HBD 3, PSA 105.91, QED 0.18
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: NCEJFCLKSROESK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.46, ALogP 2.36, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1
InChIKey: STMMESPXOHBTOU-XNTDXEJSSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.4, ALogP 2.82, HBA 5, HBD 1, PSA 71.78, QED 0.52
Compound (SMILES): Oc1nc2sc3c(c2c2nncn12)CCCC3
InChIKey: ZUDNWEVGIZVFKE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.29, ALogP 1.92, HBA 6, HBD 1, PSA 63.31, QED 0.66
Compound (SMILES): CCC(CO)Nc1nc2ccc(Cl)cc2c2ccccc12
InChIKey: SFWJGPYRSHHELS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.79, ALogP 4.22, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2
InChIKey: NLMOFRMJBLFWOB-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 390.51, ALogP 1.82, HBA 8, HBD 0, PSA 78.69, QED 0.57
Compound (SMILES): Cn1c(=O)c2nncnc2n(C)c1=O
InChIKey: LGLSGALYZJZNIG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 193.17, ALogP -1.58, HBA 7, HBD 0, PSA 82.67, QED 0.5
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: ZZPYRWQPKUSUJH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 49786 nM (pChEMBL 4.302999973297119)
Descriptors: MW 362.43, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)cc1N1CCCC1
InChIKey: PXDJSUVMLSUBMG-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 261.32, ALogP 2.8, HBA 4, HBD 0, PSA 49.62, QED 0.62
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIKey: YYLPSIBJIXEAQE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.6, ALogP 4.54, HBA 7, HBD 1, PSA 97.83, QED 0.36
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KBGODNRRRTZUEZ-JZIVADLGSA-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 686.81, ALogP 5.73, HBA 7, HBD 2, PSA 117.1, QED 0.19
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc(O)c(O)cc23)C1
InChIKey: YPKVVPNXHVITTF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.26, ALogP 3, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CN=C(S)Nc1ccc(C(N)=O)cc1
InChIKey: JJSVZZCUINUPTD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.27, ALogP 1.11, HBA 2, HBD 3, PSA 67.48, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1C)C(=O)C1CCCN21
InChIKey: YJWMSCMIIJEVQG-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 484.62, ALogP 3.29, HBA 5, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): Nc1cc(N)nc(SCCOc2ccccc2)n1
InChIKey: HGEZYFPZCBLTMZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.34, ALogP 1.81, HBA 6, HBD 2, PSA 87.05, QED 0.49
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: CAFJNMSPGKZSPC-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 274.37, ALogP 1.71, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): CSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(O)c2)cn1
InChIKey: YAEFBUXBARGXLL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.52, ALogP 4.53, HBA 5, HBD 2, PSA 65.04, QED 0.39
Compound (SMILES): Nc1n[nH]c(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: MFCVRIKTZQSBOJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 279.28, ALogP 1.27, HBA 7, HBD 2, PSA 127.8, QED 0.36
Compound (SMILES): c1ccc2c(Nc3nnc(-c4ccncc4)s3)cccc2c1
InChIKey: FNNACNWDEVQPDH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.38, ALogP 4.5, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)cc1F
InChIKey: FGHWMXIXDSEMKW-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 393.42, ALogP 4.95, HBA 4, HBD 2, PSA 84.27, QED 0.44
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1CN1CCCCC1
InChIKey: YJLSEOKLMNCBLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.38, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(CCC1CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)NC1CC1
InChIKey: VTURWNFEPPAVQH-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.84, ALogP 4.27, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COCCN1CCN(C(=O)c2cc(COc3cc(C)ccc3C)on2)CC1
InChIKey: UYCPDMLYFSTJNK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 373.45, ALogP 2.27, HBA 6, HBD 0, PSA 68.04, QED 0.74
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1C
InChIKey: WMUJNTXMSHCOGT-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 408.46, ALogP 6.22, HBA 4, HBD 1, PSA 64.36, QED 0.38
Compound (SMILES): COc1ccc(C2N=C(c3ccccc3)NC(c3ccccc3)=N2)cc1
InChIKey: XQUOGOQYORWAMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 4.19, HBA 4, HBD 1, PSA 45.98, QED 0.77
Compound (SMILES): NC(=O)c1cn(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc12
InChIKey: YTVUIQVYWSEJBQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP 3.13, HBA 4, HBD 1, PSA 82.16, QED 0.62
Compound (SMILES): Cc1ccc2cc(C)c(SCC(=O)NCc3ccco3)nc2c1
InChIKey: OGUUAUVOXFNNFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.42, ALogP 3.85, HBA 4, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c3c(C(F)F)cc(C)nc32)n1
InChIKey: HGPPXJSOLYLIPG-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 303.32, ALogP 3.38, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2occc2n1CC(=O)Nc1ccc(OC)cc1OC
InChIKey: YQWFKUYIZTVEHB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.38, ALogP 3.07, HBA 7, HBD 1, PSA 91.93, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(=O)O
InChIKey: GOJUWIHSYRYBIR-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 418.48, ALogP 2.06, HBA 6, HBD 1, PSA 112.86, QED 0.57
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(NCc4ccc(N(C)C)cc4)ccc3c2)CC1
InChIKey: FBAPHZVPOOIAEB-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 438.6, ALogP 4.33, HBA 5, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2c(N)c(O)ccc12
InChIKey: OBCTUTOUGBMEOK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 191.19, ALogP 1.39, HBA 4, HBD 2, PSA 76.46, QED 0.37
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: DLOAQYTUCXVVAC-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 442.54, ALogP 2.71, HBA 5, HBD 2, PSA 104.39, QED 0.61
Compound (SMILES): CCCc1cc(C(=O)N2CCN(c3ccccc3C)CC2)cs1
InChIKey: NWGUZIIUTPEQKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.48, ALogP 3.97, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)NCc1ccccc1
InChIKey: YGRDKBKOVGQOSP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.48, ALogP 3.42, HBA 4, HBD 3, PSA 112.57, QED 0.54
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIKey: ANGNHBHLMJXGMV-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 402.52, ALogP 5.91, HBA 5, HBD 1, PSA 67.77, QED 0.44
Compound (SMILES): COc1ccccc1CCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1
InChIKey: HMBGVCLUGIHQPS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.63, ALogP 4.32, HBA 7, HBD 1, PSA 85.17, QED 0.41
Compound (SMILES): CCCCc1ccc(NC(S)=NCCc2ccc(F)cc2)cc1
InChIKey: DYZYHIFBALBRLH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.47, ALogP 5.11, HBA 1, HBD 2, PSA 24.39, QED 0.41
Compound (SMILES): COc1cc2c(OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey: KEGZEHANNYRNOK-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 422.39, ALogP 3.85, HBA 8, HBD 0, PSA 89.52, QED 0.46
Compound (SMILES): CCCSc1nc2ccsc2c(=O)n1CC
InChIKey: VOIXOROFDRQDIM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.38, ALogP 2.98, HBA 5, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(C)c1=O
InChIKey: SKDFBHSIJNHDMR-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 274.33, ALogP -0.22, HBA 7, HBD 0, PSA 67.15, QED 0.72
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: SQCMJZOLKPUGMN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.42, ALogP 1.86, HBA 6, HBD 1, PSA 84.4, QED 0.65
Compound (SMILES): Cc1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1C
InChIKey: XFMAXWPDQDAEIZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.39, ALogP 2.65, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): COc1cc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc(OC)c1OC
InChIKey: LMTCUJFGZCSUSH-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 440.46, ALogP 1.57, HBA 8, HBD 2, PSA 120.78, QED 0.52
Compound (SMILES): CC(=O)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1C
InChIKey: VCZCNKURKQUDGC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 285.73, ALogP 3.56, HBA 4, HBD 0, PSA 47.26, QED 0.68
Compound (SMILES): CCOc1ccc(NC(S)=NC(C)c2cccs2)cc1
InChIKey: BCQFBFAOXIBMPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.46, ALogP 4.61, HBA 3, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)o1
InChIKey: JBHFOQWSYKYYLA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.48, ALogP 4.44, HBA 5, HBD 1, PSA 69.17, QED 0.55
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1
InChIKey: MZNJXZDQDUYAJS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.94, ALogP 4.05, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccnc1
InChIKey: TZWBLAPETXQHLH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.45, ALogP 2.82, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): Cc1ccccc1N=C(NOCc1ccccc1)c1nonc1N
InChIKey: ZTMWNGJTVSIBAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2.76, HBA 6, HBD 2, PSA 98.56, QED 0.43
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccccc3)nnc12
InChIKey: QNVCKQLVCVHXIR-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 367.43, ALogP 1.89, HBA 7, HBD 1, PSA 81.29, QED 0.58
Compound (SMILES): Cc1c(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: QNFIAXIFYORZDK-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 468.51, ALogP 3.65, HBA 6, HBD 1, PSA 93.41, QED 0.44
Compound (SMILES): C[C@@]1(C(NC(=O)c2cccs2)c2ccc(-c3ccccc3)cc2)C[C@H]1C1CCCCC1
InChIKey: CSVWAUMVMIFHBS-JZCGGAAQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.63, ALogP 7.49, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): S=C(NCCc1ccccc1)NCc1cccs1
InChIKey: NGFPILQBEUNZPU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.43, ALogP 2.95, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2cnccn2)cc1
InChIKey: FQVOLPMKOZHTMO-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 285.33, ALogP 2.02, HBA 7, HBD 1, PSA 65.72, QED 0.75
Compound (SMILES): O=S1(=O)N=C(Oc2cccc3ccccc23)c2ccccc21
InChIKey: PVYYHPVCCGWYIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.35, ALogP 3.37, HBA 3, HBD 0, PSA 55.73, QED 0.69
Compound (SMILES): O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
InChIKey: VSUDELOVVTULKQ-CXUHLZMHSA-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 423.81, ALogP 3.05, HBA 5, HBD 2, PSA 108.71, QED 0.49
Compound (SMILES): CN1CCN(CC#CCC(O)(c2ccccc2)C2CCCC2)CC1.Cl
InChIKey: UTNARMLTDJECBD-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 326.48, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)cc1
InChIKey: UTUWGOUHVLSVIJ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.41, ALogP 3.31, HBA 5, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccccc1N1CCCCCC1
InChIKey: YZVPKTNHPGPCIU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.5, ALogP 4.94, HBA 5, HBD 1, PSA 58.37, QED 0.63
Compound (SMILES): CC(C)CC(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1
InChIKey: HRZMRHLNPUWMPX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 299.37, ALogP 2.61, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CCn1ncc(Br)c1C(=O)N(C)C12CC3CC(CC(C3)C1)C2
InChIKey: CXOOZXUQAWNEJX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.3, ALogP 3.71, HBA 3, HBD 0, PSA 38.13, QED 0.82
Compound (SMILES): COC(=O)CSc1cc(C)nc2ccc(OC)cc12
InChIKey: AWVIKXCYKGZSHM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.35, ALogP 2.82, HBA 5, HBD 0, PSA 48.42, QED 0.64