lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=C/C(=C\c3cccc(OC(C)=O)c3)C(=O)O2)cc1
InChIKey: IQGMCCNMZJSDHT-MHWRWJLKSA-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 336.34, ALogP 3.6, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): CCOc1ccc(OCCOc2ncnc3ccccc23)cc1
InChIKey: JYURMQWCJZURCT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.35, ALogP 3.49, HBA 5, HBD 0, PSA 53.47, QED 0.63
Compound (SMILES): COc1cccc(CCc2nnc(CCC(=O)N3CCN(Cc4ccccn4)CC3)o2)c1
InChIKey: ZIKRFNKUTURKDC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.53, ALogP 2.54, HBA 7, HBD 0, PSA 84.59, QED 0.51
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccn5)CC4)c3c2c1
InChIKey: JMHFCSDYGXDBMP-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 403.44, ALogP 2.19, HBA 7, HBD 0, PSA 84.47, QED 0.49
Compound (SMILES): c1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: SCCBABNBFARERN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.35, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CCCCCCc1cc2cc(C(=O)NCc3ccccc3)c(=N)oc2cc1O
InChIKey: RLVFMXKTONSNPK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.47, ALogP 4.67, HBA 4, HBD 3, PSA 86.32, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2conc2N)cc1
InChIKey: HJVCIRVWHZHBFA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 3.22, HBA 3, HBD 1, PSA 52.05, QED 0.8
Compound (SMILES): CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1
InChIKey: SAQQPOHVEIJYJD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.34, ALogP 4.34, HBA 5, HBD 1, PSA 73.99, QED 0.54
Compound (SMILES): O=C(O)CCCNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C(=O)O
InChIKey: LJPZARGEVWUBRZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.42, ALogP 2.16, HBA 6, HBD 5, PSA 170.1, QED 0.36
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21
InChIKey: CBDVEMJKSUSVCA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.43, ALogP 3.99, HBA 8, HBD 0, PSA 82.52, QED 0.34
Compound (SMILES): CCNC(S)=NNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12
InChIKey: OUMOCZYTTNFGNH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.5, ALogP 3.84, HBA 4, HBD 3, PSA 75.61, QED 0.26
Compound (SMILES): Cc1ccccc1Oc1nnc(-c2cccs2)c2ccccc12
InChIKey: KKOGLPMOQUYTKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.4, ALogP 5.46, HBA 4, HBD 0, PSA 35.01, QED 0.5
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)c1C
InChIKey: RCERJEZRWSEORA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 495.61, ALogP 3.21, HBA 8, HBD 1, PSA 98.58, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2cc(O)nc(O)n2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: OQEHWSKGFOUSJT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.86, ALogP 2.6, HBA 8, HBD 4, PSA 150.74, QED 0.45
Compound (SMILES): C[C@]12CC[C@H](OS(=O)(=O)[O-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.[Na+]
InChIKey: GFJWACFSUSFUOG-ZJTJBYBXSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.5, ALogP 3.71, HBA 4, HBD 1, PSA 80.67, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: QNOJOPUYGJYESD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.29, ALogP 3.27, HBA 5, HBD 2, PSA 78.05, QED 0.83
Compound (SMILES): COc1cc(CNc2cccc(F)c2)cc(Br)c1O
InChIKey: GCQGWYITLNNDEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.17, ALogP 3.91, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CCO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: PGDJFUSTPHYOHG-OUKQBFOZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 249.34, ALogP 3.96, HBA 4, HBD 1, PSA 41.82, QED 0.81
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: AQGQGXJINFPOMP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.9, ALogP 2.54, HBA 5, HBD 0, PSA 68.61, QED 0.57
Compound (SMILES): O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: MPNPNWNKSXTRFL-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 429.44, ALogP 0.81, HBA 10, HBD 2, PSA 134.99, QED 0.5
Compound (SMILES): CCCCN(CCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O)c1ccccc1
InChIKey: VETOAYKSODNVIW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.58, ALogP 4.13, HBA 4, HBD 1, PSA 65.01, QED 0.54
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(=O)CC)cc2c1
InChIKey: YNKFXXQJYVOWRR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.37, ALogP 2.07, HBA 5, HBD 2, PSA 82.89, QED 0.82
Compound (SMILES): COc1cccc(-c2noc(CCC(=O)Nc3cccnc3)n2)c1
InChIKey: BYOJTBSQSQIHQC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.34, ALogP 2.71, HBA 6, HBD 1, PSA 90.14, QED 0.75
Compound (SMILES): O=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)Nc1cccc(C(F)(F)F)c1
InChIKey: CGKCLZLQSHPTCV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 463.42, ALogP 3.97, HBA 6, HBD 2, PSA 92.15, QED 0.35
Compound (SMILES): Cn1nc(CC(=O)Nc2cccnc2N2CCOCC2)c2ccccc2c1=O
InChIKey: XTVVIAIUUCOSDI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.42, ALogP 1.35, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): Cc1nc2cc(N3CCN(C)CC3)c(NC(=O)Cc3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: AELCCCWWNDHJKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.6, ALogP 3.69, HBA 6, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl
InChIKey: HRDMLRBMGLZCGT-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 369.92, ALogP 5.19, HBA 1, HBD 3, PSA 39.85, QED 0.56
Compound (SMILES): C=CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O
InChIKey: ZWGWOKUCQZEWFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.72, ALogP 3.23, HBA 3, HBD 0, PSA 45.79, QED 0.8
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cn(C3CCCC3)c(=O)c21
InChIKey: FTUPOGHQOUNCGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.56, ALogP 4.71, HBA 5, HBD 0, PSA 50.48, QED 0.43
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
InChIKey: DBXVYGJZQBGTEM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.35, ALogP 3.35, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCCC1
InChIKey: ZOQUZJUDOXNLBG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.26, ALogP 4.61, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): C[N+](C)(CCCOc1ccccc1)c1ccccc1.O=C([O-])c1cc2ccccc2cc1O
InChIKey: KPJWDDFIHYNHBB-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nsc(N)n2)cc1
InChIKey: UBMNEXQQVNBMEU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.34, ALogP 1.23, HBA 6, HBD 2, PSA 97.97, QED 0.87
Compound (SMILES): O=C1CC(N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1Cc1ccccc1
InChIKey: AJKYNIOLWYQIJP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7530 nM (pChEMBL 5.123000144958496)
Descriptors: MW 498.61, ALogP 1.16, HBA 7, HBD 0, PSA 90.47, QED 0.55
Compound (SMILES): COC(=O)c1ccc2nc(C)cc(O)c2c1
InChIKey: CYEOHPNHZLBIFV-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 217.22, ALogP 2.04, HBA 4, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): c1ccc(Cn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
InChIKey: URIHKRCZXXJGGB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.36, ALogP 4.29, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: WZBQKJDPNFFEPQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.62, ALogP 3.68, HBA 7, HBD 1, PSA 92.26, QED 0.4
Compound (SMILES): C=CCNC1=NN=C(c2cc(C)n(CCOC)c2C)CS1.Cl
InChIKey: YXESRLWMMWSZQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.44, ALogP 2.33, HBA 6, HBD 1, PSA 50.91, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: PXLBRCPUPPMGEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.42, ALogP 3.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)cc1
InChIKey: JUWDHEIGQWQVLQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 6587 nM (pChEMBL 5.179999828338623)
Descriptors: MW 320.35, ALogP 2.93, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): Cc1cccc(-n2c(SCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c1
InChIKey: DNRBCWQDUMLWOW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 427.49, ALogP 4.04, HBA 6, HBD 0, PSA 72.27, QED 0.28
Compound (SMILES): c1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: LNWCSHCCFJYCEZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 3.03, HBA 7, HBD 0, PSA 62.97, QED 0.49
Compound (SMILES): COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1
InChIKey: CKKBMXQJCGCPOW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.05, ALogP 4.61, HBA 4, HBD 1, PSA 61.28, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3s2)ccc1C
InChIKey: ZYXJPUFZBZVUQR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.62, ALogP 3.75, HBA 7, HBD 1, PSA 105.67, QED 0.43
Compound (SMILES): CC(C)c1nnc(NC(=O)COc2ccccc2[N+](=O)[O-])s1
InChIKey: IRBVLLMADVJVLC-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 322.35, ALogP 2.59, HBA 7, HBD 1, PSA 107.25, QED 0.65
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C(C1C=CCCC1)C(C#N)=C(N)O2
InChIKey: AWRPSJDSMLJPIV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.35, ALogP 1.65, HBA 6, HBD 2, PSA 114.02, QED 0.65
Compound (SMILES): C=CCn1c(C)cc(C2=NN=C(NCC)SC2)c1C.Cl
InChIKey: NPROGCSZXVCDKG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.41, ALogP 2.71, HBA 5, HBD 1, PSA 41.68, QED 0.86
Compound (SMILES): COC(=O)c1ccc(CSc2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1
InChIKey: KNBUNOSCNAVNTI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.44, ALogP 3.48, HBA 8, HBD 2, PSA 109.61, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2
InChIKey: REWVMUAUVMMFHG-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 409.47, ALogP 2.1, HBA 8, HBD 1, PSA 125.26, QED 0.74
Compound (SMILES): CCOc1ccc(Nc2nnc(-n3nc(C)cc3C)c3ccccc23)cc1
InChIKey: MYKYLKPCRFMHHY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.43, ALogP 4.57, HBA 6, HBD 1, PSA 64.86, QED 0.57
Compound (SMILES): COc1cc(-c2nnc(COc3ccc4cc(Br)ccc4c3)o2)cc(OC)c1OC
InChIKey: ROHYKLMIDBCDLF-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 471.31, ALogP 5.26, HBA 7, HBD 0, PSA 75.84, QED 0.36
Compound (SMILES): CC(=O)c1cccc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)c1
InChIKey: SXXQKDCXEMIHHA-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 402.49, ALogP 5, HBA 4, HBD 1, PSA 62.55, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)NCC2CCCO2)CC1.O=C(O)C(=O)O
InChIKey: BJWXJBIBDJKGPT-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  51950 nM (pChEMBL 4.283999919891357)
Descriptors: MW 333.43, ALogP 1.11, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): c1ccc(Cc2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIKey: KBNGFJXOWGLOQH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.4, ALogP 3.29, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: DZWLZPWRNXQUGF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.5, ALogP 2.63, HBA 7, HBD 2, PSA 90.82, QED 0.61
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4ccc(F)cc4F)o3)nc2c1
InChIKey: VMWOVMRTBZFIDV-UKTHLTGXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.35, ALogP 5.47, HBA 3, HBD 1, PSA 65.61, QED 0.49
Compound (SMILES): Cc1ccc(C2CC(=O)Nc3c2ccc2ccccc32)cc1[N+](=O)[O-]
InChIKey: RGKMALREZDAGAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.36, ALogP 4.53, HBA 3, HBD 1, PSA 72.24, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1
InChIKey: NLTLITXEBVJOLW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.52, ALogP 5.72, HBA 4, HBD 1, PSA 54.88, QED 0.34
Compound (SMILES): CCOC(=O)n1cc(-c2cnc(CNC(=O)C(C)(c3ccccc3)c3ccccc3)o2)c2ccccc21
InChIKey: BYVINHSPJLKANF-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 493.56, ALogP 5.92, HBA 6, HBD 1, PSA 86.36, QED 0.3
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(Cl)cc2)C1
InChIKey: GUEFTEWLVKIZIA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.94, ALogP 2.7, HBA 5, HBD 1, PSA 92.51, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1
InChIKey: GVGOTQVLXVDHNZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 465.58, ALogP 3.02, HBA 9, HBD 1, PSA 118.29, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc12
InChIKey: QLSZUYSDGLOYEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.46, ALogP 3.66, HBA 5, HBD 0, PSA 54.9, QED 0.66
Compound (SMILES): CCN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C1CCS(=O)(=O)C1
InChIKey: FVUUVWGUYVREEU-FMIVXFBMSA-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 532.64, ALogP 2.03, HBA 7, HBD 0, PSA 118.13, QED 0.38
Compound (SMILES): O=C(NC(=S)Nn1cnnc1)c1cccc(Br)c1
InChIKey: QHFVVVNLGBSWFN-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 326.18, ALogP 1.3, HBA 5, HBD 2, PSA 71.84, QED 0.81
Compound (SMILES): O=C(Nc1ccc2nc(SCCOc3ccccc3Cl)sc2c1)c1ccco1
InChIKey: GIVUCBXUYKCZAC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.94, ALogP 5.97, HBA 6, HBD 1, PSA 64.36, QED 0.29
Compound (SMILES): COc1ccc(/C=C2/N=C(SC3CCOC3=O)N(c3cccc(OC)c3)C2=O)cc1
InChIKey: YOIAKAGZABNQGK-LDADJPATSA-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 424.48, ALogP 3.5, HBA 7, HBD 0, PSA 77.43, QED 0.54
Compound (SMILES): CCN(CCO)c1ccc(-n2c(N)c(C(=O)OC)c3nc4ccccc4nc32)cc1
InChIKey: VKTAJKWBQUDFIB-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.46, ALogP 2.76, HBA 8, HBD 2, PSA 106.5, QED 0.48
Compound (SMILES): COC(=O)CC1Oc2ccc(C)cc2NC1=O
InChIKey: GSPIARUBRADJEA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.24, ALogP 1.26, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1C
InChIKey: GBWFUYLBTCRFAT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.47, ALogP 4.35, HBA 4, HBD 1, PSA 54.35, QED 0.74
Compound (SMILES): C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIKey: IWGCSJGRLLQWQD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.57, ALogP 4.02, HBA 8, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): COCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C
InChIKey: WUCNYSBFFCEBPV-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 386.48, ALogP 3.11, HBA 6, HBD 2, PSA 93.21, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)OC(C)C)c(C)n3S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QYXZQKVANFTBAV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 540.66, ALogP 5.17, HBA 7, HBD 1, PSA 111.54, QED 0.32
Compound (SMILES): Cc1noc(C)c1CN(C(S)=NC1CC2CCC1C2)c1ccccc1
InChIKey: VVZGPQIKDROWTH-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 3739.51 nM (pChEMBL 5.429999828338623)
Descriptors: MW 355.51, ALogP 4.77, HBA 3, HBD 1, PSA 41.63, QED 0.49
Compound (SMILES): CC1CCOC2(O1)C(=O)N(CN1CCN(c3ccccc3F)CC1)c1ccccc12
InChIKey: LBQXLIVUYMIKEB-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 0, PSA 45.25, QED 0.78
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIKey: SNGBUPRRCXXPHP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.52, ALogP 4.36, HBA 8, HBD 0, PSA 65.08, QED 0.41
Compound (SMILES): N#CC(C#N)=Cc1cc2ccccc2nc1N1CCOCC1
InChIKey: CLLGGNPSZVGIJD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.33, ALogP 2.5, HBA 5, HBD 0, PSA 72.94, QED 0.79
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIKey: BPPKSTRNRPVONX-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.33, ALogP 1.05, HBA 8, HBD 0, PSA 127.65, QED 0.58
Compound (SMILES): CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BLEAGDQCDRKTLY-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 2.86, HBA 8, HBD 0, PSA 68.54, QED 0.6
Compound (SMILES): COc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5ccc(C)cc5)C4)nnc(C)c3c2C)cc1
InChIKey: HTLZCOHYNKOERW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): CN1C(=O)C2(Nc3ccccc3-c3nc4ccccc4n32)c2ccccc21
InChIKey: SFSPAIAVOJLFOM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.4, ALogP 3.81, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CCc2nc3cccnc3n2Cc2cccs2)c1
InChIKey: ANYDLXHXHRPQAT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.56, ALogP 4.91, HBA 7, HBD 1, PSA 78.27, QED 0.37
Compound (SMILES): COC(=O)CCC(=O)NNC(=O)Cc1ccccc1
InChIKey: HLRABJIVDCLZDN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.28, ALogP 0.33, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: NJDZHVTZBBYKHM-HXUWFJFHSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 462.94, ALogP 4.6, HBA 7, HBD 0, PSA 79.13, QED 0.4
Compound (SMILES): CC1CCCN(CCCOc2ccccc2-c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FLDPSEXGBRGAQE-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 309.45, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCOC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIKey: GTKARLRAAHIIHX-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 453.46, ALogP 4.18, HBA 6, HBD 0, PSA 65.07, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(-c3csnn3)o2)c1
InChIKey: GQJYDGFCSQTZBT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.27, ALogP 4.48, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: GXOHVCNJTONGJV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.84, ALogP 4.08, HBA 8, HBD 0, PSA 117.48, QED 0.47
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccc(C)cc1)Cc1ccccn1
InChIKey: TULKCIBSKRYRTN-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 377.51, ALogP 5.02, HBA 3, HBD 1, PSA 37.72, QED 0.37
Compound (SMILES): COCCOCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: IROSNQOXEUSVTN-VAWYXSNFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.41, ALogP 3.87, HBA 4, HBD 0, PSA 36.28, QED 0.59
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1
InChIKey: OTICARRAKZKIBS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.3, ALogP 4.07, HBA 5, HBD 1, PSA 68.02, QED 0.78