lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCn1ccnc1
InChIKey: TXJUGEQXMMVYCP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.23, ALogP 3.16, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CSCCC(NC(C)=O)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: VWRFWVKNUVYEDF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.47, ALogP 2.84, HBA 6, HBD 1, PSA 85.61, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)N1c2ccccc2CC1C
InChIKey: RNBFWIAQXHEEHD-BSYVCWPDSA-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 470.52, ALogP 3.24, HBA 8, HBD 1, PSA 114.73, QED 0.48
Compound (SMILES): O=C(O)C1SCCN1S(=O)(=O)c1ccc(N=NN2CCOCC2)cc1
InChIKey: LUFWANKMKMLTFJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.46, ALogP 1.17, HBA 7, HBD 1, PSA 111.87, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)cc1
InChIKey: ZXRXZGRSZBBFGN-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 375.52, ALogP 5.27, HBA 2, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): CC1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)CC1
InChIKey: XFCIALVQYTVFRK-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 488.61, ALogP 4.99, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): O=C1CC(=O)N(c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: NBBXJYZBGRVZKU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.19, ALogP 0.39, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(Br)cc1
InChIKey: HWDXFNLMCFYJCY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.24, ALogP 5.22, HBA 4, HBD 2, PSA 75.36, QED 0.46
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1
InChIKey: NIVJTDXKYXWXLG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 4.66, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: RDDBKPFIAZCUSX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 270.31, ALogP 0.82, HBA 5, HBD 1, PSA 81.31, QED 0.89
Compound (SMILES): CC1Cc2cc(/C=C3/SC(=S)N(C)C3=O)ccc2O1
InChIKey: UBSKXNGUCFCSGJ-KPKJPENVSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.4, ALogP 2.84, HBA 4, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCCn1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: AYKWCJNPCPEPLT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.91, ALogP 4.45, HBA 4, HBD 1, PSA 53.4, QED 0.71
Compound (SMILES): O=C(CSc1ccccc1NS(=O)(=O)c1ccc(F)cc1)Nc1nnc(C(F)(F)F)s1
InChIKey: HNIRLBMQLSLDBV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.5, ALogP 4.23, HBA 7, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COc2ccccc2C)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: PBTUWXCLUPICOD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.62, ALogP 4.67, HBA 6, HBD 2, PSA 96.97, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)cc1Cl
InChIKey: YVQKECVAICTPDB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.93, ALogP 5, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): CCOc1ccc2[nH]c3nc(SCC(=O)OC(C)C)nnc3c2c1
InChIKey: ZXDFGJQRLVIKQZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.41, ALogP 2.95, HBA 7, HBD 1, PSA 89.99, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: ICVSMZGTNJTHIS-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 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIKey: DSKSAKUOHYKFIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.5, ALogP 3.42, HBA 4, HBD 0, PSA 52.27, QED 0.82
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(CNS(C)(=O)=O)n2-c2ccc(C)cc2)c1
InChIKey: OCGQOBMOSUYLLI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.55, ALogP 2.61, HBA 8, HBD 1, PSA 103.18, QED 0.4
Compound (SMILES): CCOc1ccc2oc(C(=O)Nc3ccc4c(c3)OCO4)c(C)c2c1
InChIKey: YZABJKQJXWLEOK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.35, ALogP 4.12, HBA 5, HBD 1, PSA 69.93, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1Br
InChIKey: WVBIYFGWADZVQP-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 335.16, ALogP 3.92, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cl.Fc1ccccc1C(c1nnnn1C1CCCC1)N1CCN(Cc2ccccc2)CC1
InChIKey: AZZRPXBPRBYNHI-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 420.54, ALogP 3.83, HBA 6, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIKey: HAJSESFJLZBYFC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.46, ALogP 2.46, HBA 6, HBD 1, PSA 105.39, QED 0.72
Compound (SMILES): CCOc1ccc(CCNC(=O)Cc2ccc(NC(=O)C3=C(C)OCCS3)cc2)cc1
InChIKey: FEGLFVRECWOKJL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.57, ALogP 3.92, HBA 5, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1
InChIKey: KQXGUMFOKFQRCK-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 423.91, ALogP 2.77, HBA 8, HBD 1, PSA 114.8, QED 0.61
Compound (SMILES): CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2
InChIKey: PYEYDJHUHJDFDQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 415.49, ALogP 3.84, HBA 6, HBD 1, PSA 86.85, QED 0.49
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1ccc(C(C)C)cc1
InChIKey: PDRVWPLYMUNBLE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 466.61, ALogP 3.94, HBA 5, HBD 0, PSA 75.51, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2ccc(F)cc2)cc1S(=O)(=O)Nc1cc(C)ccc1Br
InChIKey: WDFSMCAXGPFCAW-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 493.35, ALogP 4.96, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): CCn1c(CSc2nc[nH]n2)nc2cc(C(=O)O)ccc21
InChIKey: HMPOTKOSSZYUFA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.35, ALogP 2.16, HBA 6, HBD 2, PSA 96.69, QED 0.7
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1
InChIKey: RMPYXRVHDAWNLE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.47, ALogP 3.47, HBA 4, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(c3ccc(-c4ccccc4)cc3)CC2)CC1
InChIKey: OTFNZDCCONHPIZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.62, ALogP 5.42, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccncc2)c1
InChIKey: NBOHPUOONLEKHS-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 480.53, ALogP 3.82, HBA 7, HBD 1, PSA 106.15, QED 0.36
Compound (SMILES): Cc1cc2nnc(SC3CCOC3=O)n2c2ccccc12
InChIKey: RCNKGMDBJGCTNU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.36, ALogP 2.6, HBA 6, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCCCC1
InChIKey: WYHMWFKGUAUIDI-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 282.39, ALogP 3.28, HBA 2, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)NC1(C(=O)NCc2ccc3c(c2)OCO3)CCCCC1
InChIKey: WSIIXULBOAFCNO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.46, ALogP 3.56, HBA 4, HBD 3, PSA 88.69, QED 0.72
Compound (SMILES): Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCC2)c2ccncc2)c1
InChIKey: IKXVMYYJOONFSX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 489.58, ALogP 4.24, HBA 6, HBD 2, PSA 117.43, QED 0.46
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1
InChIKey: QQJPYJFXUTXRMD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.79, ALogP 2.38, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4sccc4C(C)=O)c3)cc(=O)oc2c1
InChIKey: JTIDHFMZOXWHJL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.46, ALogP 5.41, HBA 6, HBD 0, PSA 65.74, QED 0.33
Compound (SMILES): Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3cc(Cl)sc3Cl)nc2c1.Cl
InChIKey: PZPXWVWBBNLYOF-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 26160.14 nM (pChEMBL 4.579999923706055)
Descriptors: MW 428.41, ALogP 5.49, HBA 5, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): CC(=O)c1ccc(OCC(C)C)c(CN2CCCCC2)c1.Cl
InChIKey: UKDUARQRQKRUIW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.42, ALogP 3.91, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2ccccc2F)n1
InChIKey: DGUHFYPKCKXDAI-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 375.4, ALogP 5.31, HBA 5, HBD 0, PSA 61.04, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIKey: UQUVPLMRFOKXJJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.81, ALogP 3.26, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=C(COC(=O)Cc1ccc(Br)cc1)NCc1ccc(F)cc1
InChIKey: YOIPRLPENKJMFA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.21, ALogP 2.99, HBA 3, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cccnc2)c(=O)c2ccccc12
InChIKey: UPVHZFYPEOACDZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.31, ALogP 1.57, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIKey: FUOZZSMWBZCJBY-BRXNTPPASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 546.62, ALogP 2.71, HBA 7, HBD 0, PSA 110.29, QED 0.37
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
InChIKey: WNFIBAMSQWHKEX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.57, ALogP 4.55, HBA 8, HBD 1, PSA 109.42, QED 0.38
Compound (SMILES): CC(SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O
InChIKey: YHYJAVZKZROKPT-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 386.5, ALogP 2.01, HBA 5, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): COC(=O)/C(=C1/Oc2cc3c(cc2S1)OCO3)C(F)(F)F
InChIKey: GKOGIBVIGYQYIH-PKNBQFBNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.24, ALogP 2.85, HBA 6, HBD 0, PSA 53.99, QED 0.59
Compound (SMILES): C/C=C/C1=CC(=O)C[C@H](c2ccc(OC)c(OC)c2)C1
InChIKey: NQMCYNKLPBRZTO-ISZGNANSSA-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 272.34, ALogP 3.65, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2nnnc2N1
InChIKey: XVAOPEWSEGSXRG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.4, ALogP 2.66, HBA 7, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): Cc1cccc(C)c1OCCCCc1c(C)n[nH]c1C
InChIKey: JEYXIJNAQRWGGT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.39, ALogP 4.05, HBA 2, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): N#C[C@H]1[C@H](c2ccccc2)[C@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N21
InChIKey: RGCFIAXIUKVGCX-MVVJZGTDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.47, ALogP 4.97, HBA 4, HBD 0, PSA 67.89, QED 0.58
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(O)nc2c1
InChIKey: HKTXMLSEGYKOND-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.53, ALogP 4.44, HBA 7, HBD 1, PSA 79.96, QED 0.43
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCc2ccccc21
InChIKey: LXXZCPRVMMGMJX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.54, ALogP 2.68, HBA 6, HBD 0, PSA 83.47, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1ccc(OCc2ccccc2Cl)cc1
InChIKey: YEJXJAUTVNNZCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.96, ALogP 6.79, HBA 6, HBD 1, PSA 69.68, QED 0.27
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccc(Br)cc1
InChIKey: MWMTYYXEAVESLH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.22, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nccc(O)n2)cc1
InChIKey: OASBVFAQMBBWIK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.34, ALogP 2.12, HBA 6, HBD 2, PSA 92.18, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(C)S(=O)(=O)c1ccc(C)cc1
InChIKey: HHIZRUCKMDETPC-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 452.6, ALogP 3.39, HBA 5, HBD 0, PSA 83.99, QED 0.67
Compound (SMILES): CCc1ccccc1N=C(S)N(CCc1ccncc1)C(C)C
InChIKey: PHNVRPCBZUZNJP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.5, ALogP 4.51, HBA 2, HBD 1, PSA 28.49, QED 0.48
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(CCCO)nn32)c1
InChIKey: PVMDOPVQRDTKFN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.54, ALogP 3.16, HBA 9, HBD 3, PSA 119.76, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: UNBPZNCRXJCBKB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.91, ALogP 3.07, HBA 6, HBD 3, PSA 97.92, QED 0.42
Compound (SMILES): CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIKey: UKNSBNVKSFTZOJ-XRUKWLHHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 828.01, ALogP 3.01, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)c1ccccc1
InChIKey: VXSDPCBECMZJLM-LBPRGKRZSA-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 372.43, ALogP 1.97, HBA 5, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(CCN=C(N)N=C(N)N)cc1Cl.Cl
InChIKey: BUGSTAHPLSYGSE-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 297.79, ALogP 1.26, HBA 2, HBD 3, PSA 112.01, QED 0.56
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(c3nnnn3Cc3ccco3)C(C)C)c(O)nc12
InChIKey: LRBIOTSODMGLHL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 4.25, HBA 9, HBD 1, PSA 102.33, QED 0.38
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1
InChIKey: RLLRWAGOFLYIDU-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.33, ALogP 2.72, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3-c3ccccc3SC4)C2)cc1
InChIKey: ZCBUWBFXMDMHPB-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 426.57, ALogP 3.75, HBA 6, HBD 0, PSA 68.09, QED 0.64
Compound (SMILES): CC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccccn2)CC1
InChIKey: CMPNHXSJNNSVFD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.4, ALogP 1.13, HBA 4, HBD 0, PSA 56.75, QED 0.84
Compound (SMILES): COCCCN=C(S)N1CCN(S(C)(=O)=O)CC1
InChIKey: NJKOYXFHPGICEB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 295.43, ALogP -0.11, HBA 4, HBD 1, PSA 62.21, QED 0.33
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: IHTZZPHRCNBFOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.43, ALogP 3.46, HBA 4, HBD 1, PSA 76.38, QED 0.67
Compound (SMILES): Cc1ccccc1OC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: TYPZQCYZCBVDNO-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 299.33, ALogP 3.13, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCC(Sc1nc(N)c(NC(=O)c2ccc(OC)cc2)c(O)n1)C(=O)O
InChIKey: KTVVGPYCNXTUSR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.41, ALogP 1.98, HBA 8, HBD 4, PSA 147.66, QED 0.42
Compound (SMILES): O=c1cc(CO)oc(CN2CCCC2)c1O
InChIKey: RDGCCXWKTLHSOD-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 225.24, ALogP 0.43, HBA 5, HBD 2, PSA 73.91, QED 0.78
Compound (SMILES): CC(C)c1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: LURQPROMVJIBBE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.31, ALogP 4.16, HBA 4, HBD 2, PSA 92.47, QED 0.64
Compound (SMILES): CCC(C)N(C(=O)C(F)(F)F)C(C(=O)NC1CCCCC1)c1ccncc1
InChIKey: SGRDDAZIWFPEJR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.43, ALogP 3.76, HBA 3, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)Cc2ccccc2)no1
InChIKey: OICHQNAHIZPOPB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.33, ALogP 1.54, HBA 5, HBD 1, PSA 89.27, QED 0.9
Compound (SMILES): CSCCC(NC(=O)C1CCC(C)CC1)C(=O)OCC(=O)c1ccc(Cl)cc1
InChIKey: KDTYRWCLPWOJPC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 425.98, ALogP 4.13, HBA 5, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIKey: RJGSKIJWXMYTPC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 449.58, ALogP 2.87, HBA 7, HBD 1, PSA 84.46, QED 0.48
Compound (SMILES): N#Cc1ccccc1OC[C@H](O)CNCCNC(=O)Nc1ccccc1
InChIKey: HTLWRKRZKFAAAH-QGZVFWFLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.41, ALogP 1.71, HBA 5, HBD 4, PSA 106.41, QED 0.51
Compound (SMILES): N#Cc1ccccc1OCc1nnc(-c2ccccc2Br)o1
InChIKey: VJTTVMHLSVNJCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 356.18, ALogP 3.95, HBA 5, HBD 0, PSA 71.94, QED 0.71
Compound (SMILES): O=C(OCc1cccc([N+](=O)[O-])c1)c1cc(O)nc2ccccc12
InChIKey: FFRIWJZOKWHAGU-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.29, ALogP 3.21, HBA 6, HBD 1, PSA 102.56, QED 0.45
Compound (SMILES): CCCc1c(C)nn(-c2ncccc2[N+](=O)[O-])c1C
InChIKey: LSMZUMQAGVVVMH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.3, ALogP 2.74, HBA 5, HBD 0, PSA 73.85, QED 0.63
Compound (SMILES): O=c1oc(-c2ccco2)nc2c1cnn2-c1ccccc1
InChIKey: ITKDRIBPGQEEOY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.25, ALogP 2.63, HBA 6, HBD 0, PSA 74.06, QED 0.56
Compound (SMILES): Cc1cccc(-n2cc(CN3CCN(c4ccccn4)CC3)c(-c3cccc(F)c3)n2)c1
InChIKey: HYEWJEWBPMYXKI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 4.7, HBA 5, HBD 0, PSA 37.19, QED 0.46
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIKey: BWFREXVXUKMALW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.92, ALogP 1.64, HBA 7, HBD 1, PSA 119.08, QED 0.64
Compound (SMILES): COc1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1
InChIKey: SJGAZXVWFPPTRQ-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.42, ALogP 3.28, HBA 4, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: JVIMMSSODDEGEO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.58, ALogP 2.79, HBA 6, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: VQSWUFPVFLZOBR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.36, ALogP 3.85, HBA 3, HBD 3, PSA 83.37, QED 0.66
Compound (SMILES): O=C(Nc1ccc(CN2CCCCC2)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: KZJHDJKAEBIOGU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.35, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.47