lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2CCc1ccccc1
InChIKey: USIXZOLLUCSZLX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.41, ALogP 3.6, HBA 4, HBD 1, PSA 76.11, QED 0.92
Compound (SMILES): Cc1cc(C(=O)C(C)Sc2cccc[n+]2[O-])c(C)n1-c1ccc(Cl)cc1
InChIKey: VHWPNWBMMFUPHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.9, ALogP 4.74, HBA 4, HBD 0, PSA 48.94, QED 0.28
Compound (SMILES): Cc1cccn2cc(-c3ccc(F)cc3)nc12
InChIKey: UDBRHPCMIXCPEW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 226.25, ALogP 3.45, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): Oc1ccc(Cl)cc1C1=NNC(c2cccs2)C1
InChIKey: AHIZOMCHRPASHW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.55, HBA 4, HBD 2, PSA 44.62, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIKey: HUQSCHCMTTYOIN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.44, ALogP 4.34, HBA 5, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): N#C/C(=C(/O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: MDHFVZWARGLKRX-GDNBJRDFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.73, ALogP 4.07, HBA 5, HBD 2, PSA 115.84, QED 0.32
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N=C1NCCc1ccc(O)cc1
InChIKey: LQCYIDMRLLJZSQ-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 303.36, ALogP 1.98, HBA 4, HBD 3, PSA 90.79, QED 0.78
Compound (SMILES): CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NCC(c1ccco1)N1CCCCC1)C2=O
InChIKey: RNIRNQSBSOEUSI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.58, ALogP 3.06, HBA 5, HBD 2, PSA 94.89, QED 0.66
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1
InChIKey: JUJDGIXVODYHMM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.55, ALogP 3.72, HBA 8, HBD 0, PSA 69.48, QED 0.48
Compound (SMILES): O=C1CC(N2CCCCC2)C(=O)N1c1ccccc1
InChIKey: AOYLGAWEXWQMBZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.32, ALogP 1.8, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: WDMJXGQJRZEAAS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 498.99, ALogP 5.2, HBA 8, HBD 1, PSA 91.41, QED 0.3
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)sc2nc3n(c(=O)c12)CCC3
InChIKey: WOQWZOVLUYFODG-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 417.49, ALogP 4.76, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C(OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl
InChIKey: AUMDXFYDFZZDDG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.8, ALogP 4.39, HBA 7, HBD 1, PSA 120.91, QED 0.33
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: JTXAJEKAJALIJE-FYYLOGMGSA-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 463.9, ALogP 4.83, HBA 5, HBD 0, PSA 62.21, QED 0.56
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1.Cl
InChIKey: GVESMTVVFACQAX-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19180 nM (pChEMBL 4.71999979019165)
Descriptors: MW 417.96, ALogP 5.44, HBA 5, HBD 0, PSA 49.58, QED 0.47
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
InChIKey: PIPAJLPNWZMYQA-WFVVYAPDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: KVDHVTQKKLVMJD-PBWFPOADSA-O
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12
InChIKey: ZTOQBZKRTGMFIF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.6, ALogP 4.26, HBA 6, HBD 1, PSA 98.08, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: ADVNIXIJJUZLHD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.6, ALogP 3.64, HBA 8, HBD 0, PSA 84.86, QED 0.43
Compound (SMILES): COc1cc(OC)c(Nc2c3c(nc4nc(-c5cccs5)nn24)CCCC3)cc1Cl
InChIKey: CTPBQUDIYZQTHB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.94, ALogP 5.15, HBA 8, HBD 1, PSA 73.57, QED 0.46
Compound (SMILES): Clc1ccc(-c2noc(CCCOc3ccccc3)n2)cc1
InChIKey: KOSUUJNKQCCUBR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.77, ALogP 4.4, HBA 4, HBD 0, PSA 48.15, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3nc(COc4ccccc4)c(C)o3)cc2)c1
InChIKey: QHAWIJNOPZTBEV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.46, ALogP 5.49, HBA 5, HBD 1, PSA 73.59, QED 0.43
Compound (SMILES): CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-FVXRFPEOSA-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 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): Cc1ccc(F)cc1NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: ZHOYONDDWQXKAI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.41, ALogP 5.32, HBA 5, HBD 1, PSA 68.02, QED 0.33
Compound (SMILES): CC(n1cc(C[C@H](N)C(=O)O)c2ccccc21)n1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIKey: DETVQFQGSVEQBH-PMACEKPBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.5, ALogP 2.57, HBA 6, HBD 4, PSA 136.5, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1
InChIKey: VOZWTVJISAVWFI-QMTYFTJSSA-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 460.53, ALogP 2.96, HBA 4, HBD 2, PSA 94.74, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC
InChIKey: SEUTUSVHLAHJLQ-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 441.51, ALogP 3.24, HBA 6, HBD 1, PSA 97.83, QED 0.58
Compound (SMILES): CCOc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1
InChIKey: OAXPXVNFKSPKHV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.52, ALogP 5.03, HBA 5, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(c3oc(/C=C/c4ccccc4OC)nc3C#N)CC2)cc1
InChIKey: LGVLWYWSMNENJP-KPKJPENVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.48, ALogP 4.06, HBA 7, HBD 0, PSA 74.76, QED 0.6
Compound (SMILES): CC(C)OC(=O)c1cc2c(OC[C@@H](O)CNC(C)(C)C)cccc2[nH]1
InChIKey: SJYFDORQYYEJLB-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 348.44, ALogP 2.86, HBA 5, HBD 3, PSA 83.58, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(C)cc3)cnc3cc(OC)c(OC)cc23)cc1
InChIKey: KJMFPBXBHSOHKG-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 478.57, ALogP 5.54, HBA 7, HBD 1, PSA 86.75, QED 0.36
Compound (SMILES): Cc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c2cccn12
InChIKey: AUAOYXOPMJWDHJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.4, ALogP 1.29, HBA 6, HBD 0, PSA 62.85, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(CSc3nnc(NC(=O)COc4ccccc4F)s3)cc(=O)c2c1
InChIKey: NKGGBGVWHMOOPQ-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 456.52, ALogP 4.14, HBA 7, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccoc3)nc3ccccc23)c1
InChIKey: JVHUVQVECYYYSO-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 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)cc1
InChIKey: YEAMNRZELPBGOV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.37, ALogP 2.67, HBA 5, HBD 2, PSA 88.77, QED 0.69
Compound (SMILES): Cc1cc(F)ccc1OC1C=CC(c2ccc3c(c2)OCO3)OC1CO
InChIKey: CBOKKADTZKMXAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.37, ALogP 3.3, HBA 5, HBD 1, PSA 57.15, QED 0.85
Compound (SMILES): CN(C)Cc1ccccc1-c1nccc(N(C)C)n1
InChIKey: JLLCLFPJMLIDQM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.35, ALogP 2.27, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UMJUNUMSJDTYTM-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 331.4, ALogP 3.34, HBA 5, HBD 2, PSA 102.24, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1
InChIKey: FBPVCYMNRUKLFU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67539 nM (pChEMBL 4.170000076293945)
Descriptors: MW 344.46, ALogP 3.76, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Br)cc2F)sc2nc3n(c(=O)c12)CCC(C)CC3
InChIKey: QCSMFXJPMQNEEP-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 479.38, ALogP 5.28, HBA 5, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1
InChIKey: OQGZIIXWZVNAQA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.95, ALogP 4.21, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(/C=C3\SC(N)=NC3=O)o2)cc1
InChIKey: PYDLGAVMODRLLW-JYRVWZFOSA-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 363.42, ALogP 2.25, HBA 6, HBD 2, PSA 114.76, QED 0.81
Compound (SMILES): CC(C)CN1CCC(=O)N(CCSc2ccccc2)CC1
InChIKey: BDFDRELGDIRLOT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.48, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCCCC3)c(=O)c2c1
InChIKey: FOQICAKTBPKLFB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.51, ALogP 3.26, HBA 4, HBD 2, PSA 99.34, QED 0.67
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: NSVBJKLIWFMPHN-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 429.5, ALogP 4.06, HBA 8, HBD 1, PSA 95.71, QED 0.51
Compound (SMILES): O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccc(F)cc1
InChIKey: GHSIIQYXUXRVJA-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  2332 nM (pChEMBL 5.631999969482422)
Descriptors: MW 402.42, ALogP 1.37, HBA 5, HBD 1, PSA 92.78, QED 0.4
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCc4ccc(C)cc4)C3)sc2c1
InChIKey: VKJFJZOAHWSTSK-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 409.56, ALogP 4.54, HBA 5, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c(C)c1
InChIKey: NBXMTMFXZYMKMP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.47, ALogP 5.54, HBA 4, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1
InChIKey: HCYVKCJYEJLRBL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.85, ALogP 3.44, HBA 6, HBD 1, PSA 94.2, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1
InChIKey: XEUHZOUOUOKIRY-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 500.51, ALogP 3.99, HBA 7, HBD 3, PSA 146.62, QED 0.36
Compound (SMILES): CCC(CC)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12
InChIKey: PIJDWNSPXFRERR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.52, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]2O)c1
InChIKey: AJQYLTPCKXXOGQ-AYRAGVBKSA-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 645.61, ALogP 2, HBA 15, HBD 1, PSA 183.94, QED 0.22
Compound (SMILES): CCCCCn1c(NCc2ccccc2OC)nc2ccccc21
InChIKey: IBPSAZIRVZJYLH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.44, ALogP 4.85, HBA 4, HBD 1, PSA 39.08, QED 0.6
Compound (SMILES): CCc1ccc(C2=CC(c3c(F)cccc3Cl)n3c(nc4ccccc43)N2)cc1
InChIKey: OUZHDVSWCTVUDX-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 403.89, ALogP 6.45, HBA 3, HBD 1, PSA 29.85, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cnc(C)cn4)c3c2)c1
InChIKey: HWQKXWWKSLBGGN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: XXSAJIANMYESMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.36, ALogP 4.35, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): Cc1ccc(Cn2ccnc2SCC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: JXJNHTYSRYOVAC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.53, ALogP 4.58, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)sc2nc3n(c(=O)c12)CCC3
InChIKey: BRUSGSXQPCAEKG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.42, ALogP 2.64, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12)OCc1ccccc1
InChIKey: ZSUDQOOAUIJSQP-MLZMWGOWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 535.55, ALogP 1.95, HBA 9, HBD 3, PSA 146.99, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NCc1ccc(F)cc1
InChIKey: WKSNVZGAQCZSLN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.89, ALogP 3.67, HBA 5, HBD 1, PSA 89.27, QED 0.61
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)N2CCOc3ccc(C)cc32)cc1
InChIKey: CVWHSROGAADIPY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.41, ALogP 3.53, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc12
InChIKey: GWJPZODEJKTZCR-MBSDFSHPSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 11427 nM (pChEMBL 4.940000057220459)
Descriptors: MW 518.57, ALogP 3.71, HBA 6, HBD 3, PSA 138.85, QED 0.29
Compound (SMILES): CCCCN(CC)Cc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)o1
InChIKey: BIFQMSUQDCUZCB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.96, ALogP 3.36, HBA 6, HBD 2, PSA 100.88, QED 0.57
Compound (SMILES): CCc1sc(Nc2cccc(C)c2)nc1-c1cc2cccc(OC)c2oc1=O
InChIKey: FMXFJTDLELINRL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.48, ALogP 5.54, HBA 6, HBD 1, PSA 64.36, QED 0.45
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]21C
InChIKey: BOBLHFUVNSFZPJ-UVUAMPLCSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.53, ALogP 2.99, HBA 7, HBD 1, PSA 106.97, QED 0.6
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(NCc3cccnc3)ncn2)cc1
InChIKey: ZHFMFRZJDXHRCF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.4, ALogP 2.85, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CCOC(=O)OCC1OC(c2ccccc2)C=CC1Oc1cccc(N(C)C)c1
InChIKey: BJQHPHLOVQMVEG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.47, ALogP 4.37, HBA 6, HBD 0, PSA 57.23, QED 0.51
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OPHQGUWFNHXLHY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.47, ALogP 4.41, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): COc1ccccc1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1S(=O)(=O)c1ccc(C)cc1
InChIKey: KLERVSJEPAGLAM-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 496.59, ALogP 5.59, HBA 7, HBD 2, PSA 98.49, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccc(F)c(F)c4)ccc32)cc1
InChIKey: ZXRPCNARVNQRND-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.49, ALogP 4.67, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CC(=O)c1cccc(Nc2cc(C)nc3nc(-c4ccccc4C)nn23)c1
InChIKey: KRCOXMQMAFKCKD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.42, ALogP 4.35, HBA 6, HBD 1, PSA 72.18, QED 0.55
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: XTZAKJOQFBZKKG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.87, ALogP 4.67, HBA 4, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1ccc(C)cc1
InChIKey: POHZSTUCZUDQCW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.49, ALogP 5.7, HBA 2, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): Cc1cccc(OCCSc2nc3ccc(NC(=O)COc4ccccc4C)cc3s2)c1
InChIKey: ZBHNJXFASIVHIA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.61, ALogP 6.1, HBA 6, HBD 1, PSA 60.45, QED 0.24
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1
InChIKey: YRXKNBRJRUBHOV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.33, ALogP 6.97, HBA 3, HBD 1, PSA 55.13, QED 0.32
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4ccc(C)c(F)c4)CC3)ccc21
InChIKey: ZCCRQPULTHOTNY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.56, ALogP 4.04, HBA 4, HBD 1, PSA 74.65, QED 0.64
Compound (SMILES): COCCNC1=N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIKey: VWURODAJFFFZOZ-NRFANRHFSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 472.38, ALogP 4.05, HBA 6, HBD 1, PSA 63.16, QED 0.49
Compound (SMILES): CCc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: GPHHHPCQSXBUGS-XDJHFCHBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.55, ALogP 6.03, HBA 7, HBD 0, PSA 80.28, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
InChIKey: QEVHRUUCFGRFIF-ZVZYUEBCSA-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 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): CCCCNc1c(-c2ccc(SC(C)CC)cc2)nc2ccccn12.O=C(O)C(F)(F)F
InChIKey: IELDVTGSGKCIKE-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 353.54, ALogP 6.1, HBA 4, HBD 1, PSA 29.33, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(F)cc1F
InChIKey: ZBXSFCNRPHBRJD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.45, ALogP 3.06, HBA 6, HBD 1, PSA 84.42, QED 0.67
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: OSSFIZQHIXDDLH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.37, ALogP 1.89, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1
InChIKey: SNASXXBOSZBPHD-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 389.86, ALogP 4.34, HBA 6, HBD 1, PSA 77.25, QED 0.61