lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc(C)c(F)c2)c2oc3ccccc3c2n1
InChIKey: TXABQNWRMRXOQC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.43, ALogP 4.86, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C)cc2NC(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCC4)cc1
InChIKey: UZSRYNVWOXCPDV-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 443.5, ALogP 4.41, HBA 6, HBD 1, PSA 86.36, QED 0.46
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl
InChIKey: OGENFRZTSJHHEV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  3760 nM (pChEMBL 5.425000190734863)
Descriptors: MW 445.92, ALogP 3.58, HBA 5, HBD 0, PSA 84.66, QED 0.61
Compound (SMILES): CC(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: FTOPGVGTEHVJEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.35, ALogP 2.93, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): Cc1ccc2nc(O)c(-c3noc(C(C)C)n3)cc2c1
InChIKey: YOBMVDVCDIJCFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.3, ALogP 3.42, HBA 5, HBD 1, PSA 72.04, QED 0.77
Compound (SMILES): Cc1cc(C)c2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(O)nc2c1
InChIKey: GVEKAJLTABMZGU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.6, ALogP 3.99, HBA 9, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): CC1CC(NS(=O)(=O)c2cccs2)CC(C)(C)C1
InChIKey: JILVXKZYSMHVED-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 287.45, ALogP 3.24, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: GWRPVMKQEIVDKV-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.51, ALogP 3.09, HBA 4, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): Fc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIKey: KRMRPXXGFMAIAX-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 323.39, ALogP 5.78, HBA 3, HBD 0, PSA 25.5, QED 0.6
Compound (SMILES): CCCC1C2C(=O)N(c3ccccc3OC)C(=O)C2ON1c1ccccc1
InChIKey: HUDWMABWHZFEIK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 366.42, ALogP 3.17, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CN1C(=O)C(=CNc2ccc3c(c2)CCC3)C(=O)N(C)C1=O
InChIKey: UENCAVYVYQRPKA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 1.52, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CC(NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1
InChIKey: FTTLALLSNKHORJ-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 427.93, ALogP 4.25, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N
InChIKey: KPHVHDJMBYAUEL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.39, ALogP 3.16, HBA 6, HBD 1, PSA 75.59, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(C)C)cc1
InChIKey: CVAJHNKOQRSORZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.51, ALogP 2.45, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1C
InChIKey: KLZBOPQBGJBTRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 216.24, ALogP 2.39, HBA 2, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])c(C)cc(C)c2n1
InChIKey: QGVCWLLKDJWQQF-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 307.35, ALogP 4.81, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): Cc1c(NC(=S)NC(=O)C(C)(C)C)cccc1[N+](=O)[O-]
InChIKey: RZTQSQOMANMZAY-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 295.36, ALogP 2.76, HBA 4, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): COc1ccc(C(=N)NOC(=O)COc2ccccc2Cl)cc1
InChIKey: PUYBTWFYQDLCOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.76, ALogP 2.8, HBA 5, HBD 2, PSA 80.64, QED 0.5
Compound (SMILES): C=CCn1cccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c1=S
InChIKey: VCDROWHEFPYWRS-JLHYYAGUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.49, ALogP 5.6, HBA 3, HBD 0, PSA 22, QED 0.31
Compound (SMILES): C[C@@H]1C[C@H](OC(=O)c2ccccc2O)CC(C)(C)C1
InChIKey: WSSJONWNBBTCMG-NEPJUHHUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.35, ALogP 3.76, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: PXNPETXQSBYPPB-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.31, ALogP 4.11, HBA 4, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): COc1ccc(CCNCc2cc(C)n(-c3ccc(OC)cc3)c2C)cc1.O=C(O)C(=O)O
InChIKey: UHZQGRKPCLOQEK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.49, ALogP 4.44, HBA 4, HBD 1, PSA 35.42, QED 0.6
Compound (SMILES): Cc1ncoc1C(=O)Nc1nccs1
InChIKey: VNRNUCJRGNRSSJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 209.23, ALogP 1.69, HBA 5, HBD 1, PSA 68.02, QED 0.82
Compound (SMILES): CN(C)CCNC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WUNYYXQFONGXED-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  76540 nM (pChEMBL 4.116000175476074)
Descriptors: MW 365.4, ALogP 3.54, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3cccs3)c(O)nc2c1
InChIKey: UATBAFSQEUUOOO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.39, ALogP 3.28, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C)CCC3
InChIKey: MFADRCQAABXHDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.5, ALogP 5.07, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)N4CCOCC4)cc23)c1
InChIKey: RCTPQRLRNLGKTF-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 357.44, ALogP 2.78, HBA 6, HBD 0, PSA 56.59, QED 0.72
Compound (SMILES): C=CCNC(=S)NC(=O)c1ccc(C)c(Br)c1
InChIKey: IVPQDFFJOXYGFM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 313.22, ALogP 2.55, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): CC(=O)c1cc(F)c(N2CCN(C(=O)COc3ccccc3F)CC2)cc1C
InChIKey: XIWXBWCPXYRGJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CC(=O)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1
InChIKey: VLFBMNZAKSLYOL-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.36, ALogP 3.33, HBA 4, HBD 0, PSA 58.45, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIKey: RNQSQDKZDKJTJB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.45, ALogP 3.89, HBA 4, HBD 2, PSA 91.92, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)o1
InChIKey: CVKCEGNTEYRDCP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.42, ALogP 3.16, HBA 6, HBD 1, PSA 89.27, QED 0.78
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+](=O)[O-]
InChIKey: INGBPGPHKBRDPO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.4, ALogP 2.38, HBA 11, HBD 1, PSA 138.21, QED 0.26
Compound (SMILES): COc1ccc2[nH]c(O)c(NC(C)=O)c2c1
InChIKey: XZABMVNOSCYVBT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.23, ALogP 1.84, HBA 3, HBD 3, PSA 74.35, QED 0.72
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(OC)cc4)c(=O)n(C)c3n2)cc1
InChIKey: WYQAGMVGCFMCMS-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.4, ALogP 3.2, HBA 8, HBD 0, PSA 88.36, QED 0.52
Compound (SMILES): CCCC(C(=O)O)N1C(=O)/C(=C/c2cccn2C)SC1=S
InChIKey: AOEJRFGNFVCDHD-FLIBITNWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.43, ALogP 2.48, HBA 5, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): O=C(NNC(=O)c1ccccc1Br)c1ccc2[nH]cnc2c1
InChIKey: NCFTVUOKUOWRPS-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7345 nM (pChEMBL 5.130000114440918)
Descriptors: MW 359.18, ALogP 2.4, HBA 3, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: IFIFAVZMHAIDCM-NQMKFHIASA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.37, ALogP 0.58, HBA 5, HBD 1, PSA 87.21, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)[C@H]([C@@H](c1ccccc1)N1CCOCC1)N1CCOCC1
InChIKey: QZUIQRACPQHJJM-MOPGFXCFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.5, ALogP 2.38, HBA 5, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1SC(=O)c1ccccc1OC
InChIKey: ODPYIOHOZXZFHR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 4.89, HBA 5, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)c1cnc2sccn2c1=O
InChIKey: JCPIGGMDKYYJBA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.36, ALogP 1.73, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2)cc1
InChIKey: HXHRYNDOCAEFMT-HAVVHWLPSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.51, ALogP 5.01, HBA 3, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1
InChIKey: GDZGRRZFXQCXCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.52, ALogP 4.43, HBA 7, HBD 0, PSA 64.66, QED 0.42
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cccnc3)sc2c1
InChIKey: YJBOFODASUMAHK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 299.36, ALogP 3.34, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1OC
InChIKey: SKXUBCZIKHHMHG-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Cc1c(N=NC2=C(O)CCCC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: YNUZUYPGBODBTD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.36, ALogP 3.09, HBA 7, HBD 1, PSA 88.95, QED 0.88
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCCO2
InChIKey: COOMVNSNQTZVQM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.54, ALogP 3.06, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): NC(=O)c1sc2nc(-c3ccccc3)ccc2c1N
InChIKey: GSGCYZMWGQJNNC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.33, ALogP 2.64, HBA 4, HBD 2, PSA 82, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccco1
InChIKey: LAUHYJXIRLADBR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2N)c1
InChIKey: IITJFEVOEXSPSN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.5, ALogP 2.81, HBA 9, HBD 2, PSA 113.52, QED 0.39
Compound (SMILES): CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)C1
InChIKey: DHPGZBYSQINRCS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.53, ALogP 2.89, HBA 4, HBD 0, PSA 70.58, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c(C)c1
InChIKey: VYMLMGFLDWGKOR-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.55, ALogP 5.15, HBA 5, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): COc1cc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OC
InChIKey: JUNRINYOIHIGJU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.38, ALogP 3.71, HBA 8, HBD 3, PSA 118.59, QED 0.34
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 25017.7 nM (pChEMBL 4.599999904632568)
Descriptors: MW 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NC1=NCCS1
InChIKey: VPMWGEHWRUKTCZ-CSKARUKUSA-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 383.55, ALogP 2.56, HBA 7, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)Nc1ccc2c(c1)OCO2
InChIKey: FYKHBBWYNPHTRP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.32, ALogP 2.18, HBA 5, HBD 3, PSA 88.69, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1ccccc1
InChIKey: PAXVTQTZQGGPFN-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 355.27, ALogP 5.43, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: HPOVLKMMKKJBON-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.28, ALogP 3.33, HBA 4, HBD 1, PSA 68.65, QED 0.78
Compound (SMILES): CC(c1ccccn1)N(Cc1ccco1)C(S)=Nc1cccc(F)c1
InChIKey: DTYGUMFGNRJXSW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.44, ALogP 4.99, HBA 3, HBD 1, PSA 41.63, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: GABKOWKIAUWFRO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.5, ALogP 3.91, HBA 9, HBD 1, PSA 95.07, QED 0.46
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)Nc2nccs2)=C(C#N)C1c1ccccc1Cl
InChIKey: NQBNLJAZKSYVMM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.97, ALogP 4.45, HBA 7, HBD 2, PSA 94.88, QED 0.68
Compound (SMILES): CCOCCCNC(=O)Cc1cc(O)nc(O)n1
InChIKey: OEZHHXISYDPCAE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.27, ALogP -0.03, HBA 6, HBD 3, PSA 104.57, QED 0.59
Compound (SMILES): COc1ccc(N=NC2C(=O)N(c3ccccc3)N=C2C)cc1
InChIKey: VMIFGCLMTUIMRX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.34, ALogP 3.57, HBA 5, HBD 0, PSA 66.62, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: KBCMVZKQIWGJPL-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 452.54, ALogP 3.3, HBA 7, HBD 2, PSA 94.36, QED 0.45
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
InChIKey: PAMSSFRAZPTHSI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.28, ALogP 1.4, HBA 6, HBD 0, PSA 69.9, QED 0.7
Compound (SMILES): O=C1NC(c2ccc(Br)cc2)=N/C1=C/c1ccco1
InChIKey: TXHRCMKCCUUPHC-XYOKQWHBSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 317.14, ALogP 2.96, HBA 3, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc1
InChIKey: FKADNBRTKJTMNF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.84, ALogP 3, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: PRERTPZNIPPBIT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.88, ALogP 3.66, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)c1ccnn1C
InChIKey: FYAIGCZBRGMVDP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.28, ALogP 1.02, HBA 5, HBD 1, PSA 64.74, QED 0.84
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccc(C(C)C)cc2)CC(=O)N1
InChIKey: CBJHBEYCBQVFEG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.44, ALogP 4.07, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)[C@H](CO)O1
InChIKey: ZNDLMMWGIFFBCM-FJTYRZEVSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.54, ALogP 3.49, HBA 6, HBD 1, PSA 67.18, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Cc2cn3ccsc3n2)n(-c2ccccc2)n1
InChIKey: POLODSDKFZPSMC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 64.22, QED 0.62
Compound (SMILES): COc1ccc(OC)c(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: LUOFHHKBPHOEJL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.56, ALogP 4.43, HBA 8, HBD 2, PSA 107.2, QED 0.29
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1
InChIKey: ZUXPMPJPHIJOFZ-NZQKXSOJSA-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 475.55, ALogP 3.75, HBA 8, HBD 1, PSA 145.39, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: FANSIJGTNPAROL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.37, ALogP 3.45, HBA 6, HBD 1, PSA 90.66, QED 0.67
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2C)c1
InChIKey: YMRWZBOJHQJZBM-DNVCBOLYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 3.2, HBA 5, HBD 0, PSA 62.21, QED 0.84
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)C2(C(N)=O)CC2)c1C
InChIKey: REFRBECQNFNPRI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.44, ALogP 2.25, HBA 4, HBD 2, PSA 90.01, QED 0.83
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: DPQRPCLAEIJYJM-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 283.28, ALogP 1.73, HBA 4, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCSCC4)ncnc3c2c1
InChIKey: GYZNQIQZTIPLPF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.35, ALogP 2.8, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NN=C(S)Nc2ccccc2)cc1
InChIKey: ZXTQBJSOXBDTSR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.37, ALogP 2.74, HBA 3, HBD 3, PSA 62.72, QED 0.35
Compound (SMILES): COc1ccc(N2C(=O)CS/C2=C\[N+](=O)[O-])cc1
InChIKey: AOIKBISFFCTHDO-WDZFZDKYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.28, ALogP 1.85, HBA 5, HBD 0, PSA 72.68, QED 0.62
Compound (SMILES): Cn1c(O)cc(=O)nc1SCC(=O)Nc1cccc2ccccc12
InChIKey: UMYJEVFBCKZRCF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.39, ALogP 2.37, HBA 6, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1O
InChIKey: OPECAIAUVAIHJJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 3.38, HBA 4, HBD 2, PSA 61.8, QED 0.91
Compound (SMILES): Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SAEBWBBOYMILOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 11175 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.59, ALogP 2.13, HBA 7, HBD 1, PSA 97.41, QED 0.61
Compound (SMILES): O=C1CCCC(=O)C1=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: FQAPCXUZAYJSDP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  37636 nM (pChEMBL 4.423999786376953)
Descriptors: MW 365.41, ALogP 0.8, HBA 7, HBD 1, PSA 105.14, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: YFXWAMDABVLKSA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin) by displacement titration based isothermal titration colorimetry
Measurement: Kd = 1582000 nM (pChEMBL 2.799999952316284)
Descriptors: MW 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(O)nc12
InChIKey: LCBKNOLYOFSMCY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.48, ALogP 1.84, HBA 9, HBD 1, PSA 98.42, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: KWKLEJNEQIUZII-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.87, ALogP 4.36, HBA 5, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)c2c1
InChIKey: IQNUHSAHJVXATQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.82, ALogP 3.83, HBA 5, HBD 1, PSA 76.49, QED 0.76
Compound (SMILES): CCCOc1cccc(-c2nnc(N)s2)c1
InChIKey: KIYCJASHWBQCPR-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 235.31, ALogP 2.58, HBA 5, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)o1
InChIKey: QJTFSZFYOWRTLZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.36, ALogP 4.03, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): c1ccc2c(c1)ncn2CCCOc1ccc2c(c1)CCC2
InChIKey: NWCOFZGRQWJPBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.38, ALogP 3.99, HBA 3, HBD 0, PSA 27.05, QED 0.66