lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O
InChIKey: BIBFAJNEBAYEMB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 411.48, ALogP 2.99, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1[N+](=O)[O-]
InChIKey: YSQNAGIVDNCZDW-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 337.4, ALogP 2.54, HBA 5, HBD 2, PSA 93.5, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccco2)no1
InChIKey: MPHNYXGIZYEALO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 234.25, ALogP 2.82, HBA 4, HBD 1, PSA 68.27, QED 0.87
Compound (SMILES): CCN(CC(=O)NC(c1ccccc1)c1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: ZSZREHAKXWTLGT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.52, ALogP 4.06, HBA 5, HBD 2, PSA 78.35, QED 0.44
Compound (SMILES): COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1C(C(=O)OC)CC2
InChIKey: YMPUJZJKXKWHEM-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.41, ALogP 2.72, HBA 6, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): COc1ccccc1Cc1nc(-c2ccc(C)cc2)no1
InChIKey: HMCFDTODLVTOJE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.33, ALogP 3.64, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: GYVKGWGRCTXWEH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 2.38, HBA 6, HBD 1, PSA 85.57, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)C1=NOC2(C=CC(=O)C=C2)C1
InChIKey: UWUVOZZSSZJAKJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.27, ALogP 1.54, HBA 5, HBD 0, PSA 64.96, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2NCCN2CCOCC2)cc1
InChIKey: AGLRVQFITFFTRR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 494.58, ALogP 2.37, HBA 9, HBD 2, PSA 137.31, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCCC2)cc1
InChIKey: FSKSVPYYRDWVDD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.51, ALogP 3.67, HBA 7, HBD 0, PSA 96.18, QED 0.62
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(NC(=O)COc3ccccc3)s2)n1
InChIKey: REEGAFRJKHCIHP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.53, ALogP 3.05, HBA 9, HBD 2, PSA 106.1, QED 0.43
Compound (SMILES): COC(=O)C1C(c2ccccc2)C(C(=O)OCc2ccco2)C1c1ccccc1
InChIKey: ITOVSSYSAXUENV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.44, ALogP 4.31, HBA 5, HBD 0, PSA 65.74, QED 0.59
Compound (SMILES): COc1ccc(C(=O)c2cc(C(C)=O)c(Nc3ccccc3)s2)cc1
InChIKey: DHTQLGNYKGYCOK-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 351.43, ALogP 4.93, HBA 5, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCCN2CCN(c3ccc(OC)cc3)CC2)C1=S
InChIKey: QAFWJAQXSMLLJO-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 539.7, ALogP 3.06, HBA 7, HBD 1, PSA 77.59, QED 0.44
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCCC3=CCCCC3)[n+]2[O-])cc1
InChIKey: VJNCCYQQDJEHCF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.39, ALogP 2.72, HBA 7, HBD 1, PSA 109.16, QED 0.27
Compound (SMILES): O=C1CC(Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccc1
InChIKey: NYMDPNWQNYFALJ-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 330.39, ALogP 3.58, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): Nc1nc(CSc2nnnn2-c2ccccc2)nc(N2CCCc3ccccc32)n1
InChIKey: QAJDVWYSJLVRQZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.5, ALogP 2.81, HBA 10, HBD 1, PSA 111.53, QED 0.49
Compound (SMILES): CCc1nnc2sc(-c3cc(-c4ccccc4)nc4ccccc34)nn12
InChIKey: MKNAPMDEIUWDEB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.44, ALogP 4.63, HBA 6, HBD 0, PSA 55.97, QED 0.47
Compound (SMILES): COc1ccccc1Cc1noc(COc2cccc(C)c2C)n1
InChIKey: QYRKBKSKHGBLSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 3.86, HBA 5, HBD 0, PSA 57.38, QED 0.69
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1
InChIKey: ICMSXGFNVFNCDB-KRWDZBQOSA-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 302.42, ALogP 2.06, HBA 4, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)=[N+]([O-])C1(CCCCC1)[N+]=2[O-]
InChIKey: AUYXGRJVKAVYEZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.25, ALogP 0.25, HBA 4, HBD 0, PSA 95.28, QED 0.31
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3nc(O)c(O)nc3c2)CC1
InChIKey: JBMDVRIFKUWBDD-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  7010 nM (pChEMBL 5.1539998054504395)
Descriptors: MW 434.91, ALogP 2.51, HBA 7, HBD 2, PSA 106.86, QED 0.65
Compound (SMILES): c1ccc(-c2nnc(N3CCOCC3)nc2-c2ccccc2)cc1
InChIKey: XAYFWWVZSYKDIS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.38, ALogP 3.04, HBA 5, HBD 0, PSA 51.14, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)c1
InChIKey: QIZLBSOCEJVBTG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.4, ALogP 1.9, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: JOQSDXLMQAHWIF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.77, ALogP 4.02, HBA 5, HBD 1, PSA 73.59, QED 0.77
Compound (SMILES): O=C(Cn1cc2c(n1)CCCCC2)NCc1ccccn1
InChIKey: CUTFOGJPTMKGOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.36, ALogP 1.86, HBA 4, HBD 1, PSA 59.81, QED 0.87
Compound (SMILES): Cc1cccc(COCC(CC(C)C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CCC2=O)c1
InChIKey: SRTJQLWZRSEJBL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.57, ALogP 5.32, HBA 3, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): COC(=O)NC(c1ccco1)C(C(C)=O)C(=O)OC
InChIKey: ZSRGJHOEXYVBFY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.25, ALogP 1.05, HBA 6, HBD 1, PSA 94.84, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cn3ccc(C)cc3n2)ccc1C
InChIKey: VBPMHJRGROYNJF-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 343.45, ALogP 3.77, HBA 4, HBD 1, PSA 63.47, QED 0.77
Compound (SMILES): C[N+]1(C)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.[I-]
InChIKey: SVDQMWPHPQHTDT-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.47, ALogP 4.16, HBA 2, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): Cc1sc2nc(CN3CCCC3)nc(NCc3ccncc3)c2c1C
InChIKey: CICIVKLTRWSFFI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.5, ALogP 3.91, HBA 6, HBD 1, PSA 53.94, QED 0.75
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: ISMBVCFQNZNCEW-CCEZHUSRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.48, ALogP 4.64, HBA 5, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4c(O)nc5ccccc5c4n3C)CC2)c1C
InChIKey: UUEDCLCRRCYJKD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.51, ALogP 4.01, HBA 5, HBD 1, PSA 61.6, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cc3ccccc3nc2c1
InChIKey: KTLYTJKMYQFECQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 269.22, ALogP 3.2, HBA 5, HBD 0, PSA 99.17, QED 0.4
Compound (SMILES): Cc1ccc(C[C@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1
InChIKey: GAODIMGJPXDDHA-GOSISDBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.47, ALogP 5.32, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIKey: JZMJEOOTUCBTHD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.37, ALogP 3.29, HBA 7, HBD 0, PSA 82.81, QED 0.61
Compound (SMILES): CCOc1ccc(N=C(S)N(C)N=C(S)Nc2ccc(OCC)cc2)cc1
InChIKey: FULKVJOQCNRHDQ-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.56, ALogP 4.65, HBA 4, HBD 3, PSA 58.45, QED 0.27
Compound (SMILES): Cc1cccc2[nH]c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc3c12
InChIKey: IRQKMWLRGOXGDP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.41, ALogP 2.97, HBA 5, HBD 1, PSA 78.26, QED 0.59
Compound (SMILES): N#Cc1ccc2ccn(CC(=O)NC3CCCCCC3)c2c1
InChIKey: ZCBQCHQJMSUGAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.39, ALogP 3.35, HBA 3, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)n2C(=O)c2ccccc2)cc1
InChIKey: SPNJBMMPFIYEGF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 427.53, ALogP 5.28, HBA 5, HBD 1, PSA 63.99, QED 0.43
Compound (SMILES): CN(C(=O)C1CCOC1)c1nnc(-c2cnccn2)s1
InChIKey: VENDVMYZUADUQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.34, ALogP 0.99, HBA 7, HBD 0, PSA 81.1, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)c(-n3nc4ccccc4n3)cc2O)cc1
InChIKey: WBGXBTUOTRRBCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.48, ALogP 3.19, HBA 7, HBD 3, PSA 126.21, QED 0.41
Compound (SMILES): Cc1cccc(OCc2nnc(S)n2C2CCCCC2)c1
InChIKey: GKTJCTAQGYUVBZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 14993.25 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.43, ALogP 3.96, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1.Cl.Cl
InChIKey: RJNSNFZXAZXOFX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.55, ALogP 2.31, HBA 6, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): CCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)cc(C)nc12
InChIKey: CGHIEUYDJQXAJE-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 325.37, ALogP 3.2, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1
InChIKey: ILBKHLJIVOZMET-YVLHZVERSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 491.36, ALogP 4.57, HBA 6, HBD 2, PSA 97.22, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)Cc1ccc(F)cc1
InChIKey: CIQRLKRVTOMNMV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.9, ALogP 4.81, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCCCCN1CCCC1
InChIKey: UISYEFIZPZGKAQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.46, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC
InChIKey: GMDYEIVTBWEDSQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.4, ALogP 3.07, HBA 6, HBD 0, PSA 68.08, QED 0.57
Compound (SMILES): CCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIKey: JVKDTYYHJCVNBF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.46, ALogP 4.96, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccn(Cc2ccccc2)c1=O
InChIKey: NDBNNTLGDRSRGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.39, ALogP 2.92, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(Br)cc2)cc1
InChIKey: VYHMVUYNWQDJFP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.41, ALogP 5.07, HBA 4, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCCO)C(C)=O)cc2c1
InChIKey: XSXGKKGVCUQQAU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.37, ALogP 2.07, HBA 5, HBD 2, PSA 82.89, QED 0.82
Compound (SMILES): CCOC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CRYSZFVLVFHQLM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.4, ALogP 3.36, HBA 4, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): O/C(=C(\C([S-])=NCCN1CCOCC1)[n+]1ccccc1)c1ccc(Cl)s1
InChIKey: YZXQWSDUGGJJRH-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 409.96, ALogP 2.85, HBA 6, HBD 1, PSA 48.94, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OCc3ccccc3)c(Cl)cc2Cl)cc1
InChIKey: YHAKEJQVGNZXFY-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 402.28, ALogP 5.83, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)c1
InChIKey: ONCXVVIDIBXPDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.54, ALogP 4.1, HBA 5, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ncc(Br)cc3Br)C2=O)cc1
InChIKey: UZSUNNUMJPQCDX-WQLSENKSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.12, ALogP 3.49, HBA 5, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): COc1ccc(C)cc1Nc1cc(C)nc2nc(C)nn12
InChIKey: NJFXAEQKXUTKDU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.34, ALogP 2.8, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CN(C)c1ccc(-n2nnnc2SC2Cc3ccccc3C2=O)cc1
InChIKey: GINHACGNEGUGIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.44, ALogP 2.63, HBA 7, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COC(=O)N1CC=CC1(C)C(=O)NCc1ccc(C)o1
InChIKey: YFRPLMBESQOHKS-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 278.31, ALogP 1.6, HBA 4, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: DCFSIJLWXJXSQC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.35, ALogP 4.54, HBA 5, HBD 0, PSA 71.88, QED 0.52
Compound (SMILES): COc1ccccc1CN(C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F.O=C(O)C(=O)O
InChIKey: FFMFVVYAGVDTST-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 386.8, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1C
InChIKey: IRMSCTGMMJQDCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.6, ALogP 3.38, HBA 6, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC
InChIKey: WHQBQFRRIMQSJF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.39, ALogP 3.37, HBA 6, HBD 0, PSA 65.49, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(CCNC(=O)c3ccco3)cs2)cc1OC
InChIKey: GXXZDXUAKHMDEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.42, ALogP 3.39, HBA 6, HBD 1, PSA 73.59, QED 0.7
Compound (SMILES): Brc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1
InChIKey: UZDNOSVJMUZODT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.29, ALogP 4.96, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CCc1cc2c(N3CCN(c4ccccc4)CC3)ncnc2s1
InChIKey: QLJQQYHYZBUQIJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.45, ALogP 3.58, HBA 5, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): C=Cn1ccnc1P(=S)(c1ccc2c(c1)c1ccccc1n2CC)c1nccn1C=C
InChIKey: VAIWXADYRRVRQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.52, ALogP 4.16, HBA 6, HBD 0, PSA 40.57, QED 0.37
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc(OC)c1OC
InChIKey: XRXJJQVVKJZHGL-LICLKQGHSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.61, ALogP 4.16, HBA 9, HBD 1, PSA 89.99, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(NCCCN3CCOCC3)nc(N)c2[N+](=O)[O-])cc1C
InChIKey: JXNSQQRBHSLNMA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.47, ALogP 2.46, HBA 9, HBD 3, PSA 131.47, QED 0.35
Compound (SMILES): CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)c(C)c1)C1CCS(=O)(=O)C1
InChIKey: LSJBZSQSZFVHKG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.49, ALogP 0.61, HBA 6, HBD 1, PSA 109.85, QED 0.66
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3sc4c(c3c2=O)CCN(C)C4)cc1
InChIKey: LPLVEOKBZMCNNV-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 499.64, ALogP 3.63, HBA 10, HBD 1, PSA 89.35, QED 0.32
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cccc(Cl)c2)=N[C@H]1c1cccc(F)c1
InChIKey: DUUGWZZBWVUIJS-VWLOTQADSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54716 nM (pChEMBL 4.26200008392334)
Descriptors: MW 477.97, ALogP 5.63, HBA 5, HBD 1, PSA 53.93, QED 0.47
Compound (SMILES): Cc1ccc(O)c(NN=C2C(=O)CC(C)(C)CC2=O)c1
InChIKey: VMZCIMCIGRPJHS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.32, ALogP 2.43, HBA 5, HBD 2, PSA 78.76, QED 0.64
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1
InChIKey: ORSHASBOSZNMPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.32, ALogP 3.76, HBA 7, HBD 1, PSA 89.35, QED 0.57
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FNGXNBMJCVXGLN-FIYUJZNDSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 533.6, ALogP 2.89, HBA 6, HBD 1, PSA 92.08, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: IZVYASHFQZYPRV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.49, ALogP 4.96, HBA 7, HBD 1, PSA 110.7, QED 0.42
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2=O
InChIKey: JPFMWFILUYRRCC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.31, ALogP 2.81, HBA 4, HBD 0, PSA 55.84, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2c(Cl)cc(O)cc2Cl)cc1
InChIKey: ZTXWNIBRQUVRQR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.11, ALogP 5.02, HBA 5, HBD 1, PSA 88.09, QED 0.49
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccc(OC)cc3)c(=O)c2cc1OCC
InChIKey: GFFQVCNJVMMNES-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.51, ALogP 2.59, HBA 7, HBD 2, PSA 111.65, QED 0.46
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: QQXGTKKFPYCAEN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 502.6, ALogP 4.12, HBA 6, HBD 1, PSA 93.53, QED 0.43
Compound (SMILES): Cc1ccsc1/C=C1\CCC(C2CCCC2)C1=O
InChIKey: OKAJPBHKYZZEGW-JLHYYAGUSA-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 260.4, ALogP 4.61, HBA 2, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: CKUUKNWQYXYTAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.2, ALogP 3.59, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): S=C(Nc1cccc2ccccc12)N1CCN(c2ncccn2)CC1
InChIKey: RZXASCUIRBZRRI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.46, ALogP 3.15, HBA 4, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIKey: HQMUXLRASKQXRC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.41, ALogP 4.27, HBA 4, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)o2)C2=C(O)CC(c3ccc(F)cc3)CC2=N1
InChIKey: NETSCAXCRGLEIN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.52, ALogP 5.65, HBA 6, HBD 1, PSA 81.26, QED 0.58
Compound (SMILES): CCCCn1c(SCC(=O)Nc2nccs2)nc2ccccc2c1=O
InChIKey: JRUYRGXFZFOLCZ-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 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 374.49, ALogP 3.38, HBA 7, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): Cc1nc2cnc(N3CCOCC3)nc2n(CCC#N)c1=O
InChIKey: QUCQHSFJFZKYLN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.32, ALogP 0.25, HBA 8, HBD 0, PSA 96.93, QED 0.8
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)c3ccccc3)o2)cc(OC)c1OC
InChIKey: DZZMZNCXGOHIEV-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 386.43, ALogP 3.74, HBA 8, HBD 0, PSA 83.68, QED 0.43