lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)S/C1=N/c1ccc(OC)cc1
InChIKey: VJPWEKULSIRIJI-UMWYYCSLSA-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 369.49, ALogP 4.27, HBA 5, HBD 0, PSA 46.83, QED 0.76
Compound (SMILES): Cc1cc2ncn(/N=C/c3ccc4c(c3)OCO4)c2cc1C
InChIKey: FNZIIEWEQMRYPZ-UFWORHAWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.33, ALogP 3.26, HBA 5, HBD 0, PSA 48.64, QED 0.68
Compound (SMILES): COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)c(OC)c1
InChIKey: WHJMAVKRZMGXCB-PCLIKHOPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.47, ALogP 3.96, HBA 5, HBD 1, PSA 69.15, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: QOIYEQPBXLIFLD-YZSQISJMSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.48, ALogP 4.11, HBA 4, HBD 1, PSA 56.14, QED 0.67
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=N)N1CCN(c2ccc(Cl)cc2)CC1)=C(/O)OCC
InChIKey: AQBVDJJIZNZGHD-KEVODGHSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.91, ALogP 3.26, HBA 7, HBD 2, PSA 109.88, QED 0.13
Compound (SMILES): CC(Oc1ccc(C(C)(C)C)cc1)c1ccnc2nc(/N=C/N(C)C)nn12
InChIKey: XXJZXWHJOWHGRD-LPYMAVHISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 366.47, ALogP 3.78, HBA 6, HBD 0, PSA 67.91, QED 0.51
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1cc(Br)c(O)c(Br)c1
InChIKey: COSUZGVXHAHASW-GJFCQGFISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.12, ALogP 3.5, HBA 5, HBD 1, PSA 49.88, QED 0.76
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: IUCUMFICPJQPJT-WGOQTCKBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.47, ALogP 4.1, HBA 5, HBD 2, PSA 71.31, QED 0.37
Compound (SMILES): CC(C)(C)c1cnnn1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JZOSAQCTCBKVGN-UDWIEESQSA-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 364.41, ALogP 3.92, HBA 7, HBD 1, PSA 98.24, QED 0.42
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC
InChIKey: NIPMSDJZBJJBEX-SSDVNMTOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.48, ALogP 3.48, HBA 5, HBD 0, PSA 60.36, QED 0.56
Compound (SMILES): CCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O
InChIKey: WMVWANYBUHFNCK-WSBZWDBJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.53, ALogP 4.34, HBA 6, HBD 0, PSA 63.49, QED 0.48
Compound (SMILES): Cc1cc(C)nc(N/N=C/C2=C(O)CC(c3ccccc3)CC2=O)n1
InChIKey: FQQPRJXWIHJAJR-RGVLZGJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.4, ALogP 3.45, HBA 6, HBD 2, PSA 87.47, QED 0.66
Compound (SMILES): O=C(Cn1ccs/c1=N\C(=O)c1ccco1)c1ccccc1
InChIKey: VTWGHLRFLCGOAD-MSUUIHNZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.35, ALogP 2.77, HBA 5, HBD 0, PSA 64.57, QED 0.7
Compound (SMILES): O=C(Cc1nnc(NC(=O)c2ccccc2)s1)N/N=C/c1cccc(O)c1
InChIKey: MEYYLBYLWUESTG-YBFXNURJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.42, ALogP 2.19, HBA 7, HBD 3, PSA 116.57, QED 0.45
Compound (SMILES): O=C1C=C(NCCNc2c(F)c(F)c(CO)c(F)c2F)CCC1
InChIKey: NGFGLYDPEQFTEG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 332.3, ALogP 2.37, HBA 4, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): CCCCCCCC(=O)N/N=C/c1ccncc1
InChIKey: RYFNJQYYCLXJPZ-FOWTUZBSSA-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 247.34, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccncc2)cc1OC
InChIKey: OPWINDRODWVOLA-ZVHZXABRSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.43, ALogP 3.12, HBA 6, HBD 2, PSA 101.91, QED 0.47
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/CCN2CCNCC2)cc1
InChIKey: MRMJWYNIJMJKBG-PCLIKHOPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.5, ALogP 2.49, HBA 9, HBD 2, PSA 118.05, QED 0.31
Compound (SMILES): COc1cccc(/C=N/NC(=O)CCCc2ccc(OC)c(C)c2)c1
InChIKey: OQUWJIAIXPMDQP-KGENOOAVSA-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 340.42, ALogP 3.49, HBA 4, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): COc1ccc(/C=N/Nc2nc(O)c3ccccc3n2)cc1
InChIKey: OGMOYJLLORHQOP-LICLKQGHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.31, ALogP 2.79, HBA 6, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(OC)c1
InChIKey: MLRZRTMTUZYHLI-LFVJCYFKSA-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 453.52, ALogP 3.29, HBA 6, HBD 1, PSA 97.3, QED 0.42
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1ccco1
InChIKey: MNQKGNGDCDQZGJ-QGMBQPNBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.29, ALogP 1.98, HBA 8, HBD 0, PSA 91.74, QED 0.41
Compound (SMILES): CCc1c(C(=O)N/N=C/c2sccc2C)nnn1-c1nonc1N
InChIKey: NLSIFVLQIHBLQI-GIDUJCDVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.38, ALogP 0.93, HBA 10, HBD 2, PSA 137.11, QED 0.52
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
InChIKey: YZMZDYWTFZWINF-CIAFOILYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.46, ALogP 2.87, HBA 5, HBD 2, PSA 71.95, QED 0.34
Compound (SMILES): Cc1noc(C)c1/C=N/Nc1ccccn1
InChIKey: VLDGNTVZKJEMNM-NTUHNPAUSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 216.24, ALogP 2.13, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)c1c(/N=C/c2ccccc2O)cnn1C
InChIKey: VZCZPDQJDSDGQM-RGVLZGJSSA-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 350.38, ALogP 3.14, HBA 6, HBD 2, PSA 88.74, QED 0.69
Compound (SMILES): CN(C)/C=N/c1nonc1-c1nc[nH]n1
InChIKey: RHPKWZOVIHXBMC-RUDMXATFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 207.2, ALogP 0.08, HBA 6, HBD 1, PSA 96.09, QED 0.56
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: LPHZEKQQCNOOLY-MZJWZYIUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.62, ALogP 4.27, HBA 8, HBD 2, PSA 113.65, QED 0.16
Compound (SMILES): CCCCOc1ccccc1NC(=O)CC1S/C(=N\CC)N(CC)C1=O
InChIKey: PSVBSSSHGQBESQ-VXPUYCOJSA-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 377.51, ALogP 3.53, HBA 5, HBD 1, PSA 71, QED 0.67
Compound (SMILES): O=S(=O)(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1
InChIKey: OCCWLCHDRUJEOE-CPNJWEJPSA-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 424.32, ALogP 2.6, HBA 5, HBD 1, PSA 71, QED 0.59
Compound (SMILES): CCc1cc(CC)c(/C=N/NC(N)=O)c(CC)c1/C=N/NC(N)=O
InChIKey: ZWPYBHVQAFHSHG-PQEHHWQQSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  11082.15 nM (pChEMBL 4.954999923706055)
Descriptors: MW 332.41, ALogP 1.38, HBA 4, HBD 4, PSA 134.96, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3cccnc3)CC2)cc1
InChIKey: VNEAIHVMTDEIPY-KGENOOAVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.48, ALogP 1.94, HBA 5, HBD 1, PSA 91.73, QED 0.63
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UPZYMVLOSCMILW-BGABXYSRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.54, ALogP 3.01, HBA 9, HBD 0, PSA 120.21, QED 0.27
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2
InChIKey: IHSBQUNDZINXHS-GIJQJNRQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.74, ALogP 3.6, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): Fc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)c(F)c1
InChIKey: WUNJROQRQGUTAD-UDWIEESQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.34, ALogP 3.25, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): Cc1ccc(Sc2oc(/C=N/n3cnnc3)cc2Br)cc1
InChIKey: KYIFWUUWPAIDTB-CNHKJKLMSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 363.24, ALogP 3.98, HBA 6, HBD 0, PSA 56.21, QED 0.66
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3ccc(F)cc3)n2n1
InChIKey: VLZPBIHYCDBOGL-RQZCQDPDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.3, ALogP 2.15, HBA 5, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2)cc1
InChIKey: VLWNPQJCJOBSDK-UDWIEESQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 9970 nM (pChEMBL 5.000999927520752)
Descriptors: MW 388.45, ALogP 0.82, HBA 5, HBD 2, PSA 107.94, QED 0.54
Compound (SMILES): CCNc1ccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1[N+](=O)[O-]
InChIKey: YYEBAWNWKVJNSQ-WGOQTCKBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.53, ALogP 3.88, HBA 8, HBD 2, PSA 117.69, QED 0.3
Compound (SMILES): CCOc1ccccc1/C=N/c1ccccc1C(=O)Nc1ccccc1
InChIKey: NWVFFHZQABIZMB-XQNSMLJCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.41, ALogP 5.09, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): Cn1/c(=N\c2ccccc2)sc2ccccc21
InChIKey: VBSAAKLJRDUJHZ-CCEZHUSRSA-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 240.33, ALogP 3.47, HBA 3, HBD 0, PSA 17.29, QED 0.62
Compound (SMILES): COCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(NC(C)=O)ccc21
InChIKey: LMYFMNVSLTVKLT-GSIVLMJGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.93, ALogP 4.1, HBA 5, HBD 1, PSA 72.69, QED 0.6
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=S)Nc2ccccc2)C1
InChIKey: DBQLVOPQWCHCRZ-KNTRCKAVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.44, ALogP 4.26, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cn1
InChIKey: ZIRCGIZZWYNZBD-JAIQZWGSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.33, ALogP 3.32, HBA 6, HBD 1, PSA 110.63, QED 0.43
Compound (SMILES): COc1ccccc1/C=N/N=C(/N)N[N+](=O)[O-]
InChIKey: XCJCMGKNITUTBG-IZZDOVSWSA-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 237.22, ALogP 0.13, HBA 5, HBD 2, PSA 115.14, QED 0.33
Compound (SMILES): CCCCC#Cc1cncc(C(=O)N/N=C/c2cccc(OC)c2)c1
InChIKey: BJLLGUVEBJGRQK-HYARGMPZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.38
Compound (SMILES): C=CCNC(=S)/N=c1/ccccn1CC
InChIKey: QVUWABDDWWLZLK-RAXLEYEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 221.33, ALogP 1.47, HBA 2, HBD 1, PSA 29.32, QED 0.62
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: BENPLMLRCGFRGE-LSFURLLWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.03, ALogP 4.19, HBA 9, HBD 2, PSA 113.77, QED 0.22
Compound (SMILES): CC(C)CNc1c(N)c(=O)oc2ccccc12
InChIKey: JYJUAOUFEZVSQN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.28, ALogP 2.44, HBA 4, HBD 2, PSA 68.26, QED 0.8
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1)c1ccncc1
InChIKey: ASHZHQPKGGNJDL-MHWRWJLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.26, ALogP 3.06, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CCc2nnc(O)nc2O)ccc1O
InChIKey: SYZCXZMJNCGBHL-LZYBPNLTSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  32700 nM (pChEMBL 4.485000133514404)
Descriptors: MW 347.33, ALogP 0.47, HBA 9, HBD 4, PSA 150.05, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIKey: USKKYSQAEHTQLC-CPNJWEJPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.4, ALogP 3.86, HBA 4, HBD 2, PSA 56.31, QED 0.54
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)cc1
InChIKey: UHDOSOWVAOKUIS-CAOOACKPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.78, ALogP 2.96, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): C=CCOc1ccc(/C=N/c2cccc(Cl)c2)c(O)c1
InChIKey: XMYFBSKMPLZPFZ-WOJGMQOQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.75, ALogP 4.36, HBA 3, HBD 1, PSA 41.82, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccsc1)c1ccc2ccccc2n1
InChIKey: CVDKLOOAPMPIAA-CXUHLZMHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.34, ALogP 3.06, HBA 4, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1/N=C/c1cccc(O)c1
InChIKey: LNKGIOGBYYJFHT-LGJNPRDNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.43, ALogP 3.62, HBA 4, HBD 1, PSA 69.97, QED 0.53
Compound (SMILES): CSc1n[nH]c(NC2=CC(=O)CCC2)n1
InChIKey: ZZFJGCBICTWSCI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.29, ALogP 1.58, HBA 5, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Cl)s1)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: NPHNUYYZULBYOO-MXAYSNPKSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 462.36, ALogP 5.23, HBA 5, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)cc1OC
InChIKey: ICOYLQPFQJJIFP-HYARGMPZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.42, ALogP 1.9, HBA 5, HBD 2, PSA 89.02, QED 0.4
Compound (SMILES): BrC(/C=N/N1CCN(Cc2ccccc2)CC1)=C/c1ccccc1
InChIKey: DYNORDCFBLDDQF-RQRAPYSXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.32, ALogP 4.23, HBA 3, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: CFNOJUJIMQDXCO-ZDLGFXPLSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 335.82, ALogP 2.67, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): CC(C)c1ccc(C(=O)N/N=C/c2cccc(Cl)c2Cl)cc1
InChIKey: DTMVLUNPNVWVIO-KEBDBYFISA-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 335.23, ALogP 4.88, HBA 2, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): COC(=O)c1c(/N=C/N(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIKey: LIPWCRFXAHYZJZ-PGGKNCGUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.88, ALogP 4.39, HBA 6, HBD 0, PSA 58.03, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(C)(C)C)c(OC)c1.Cl
InChIKey: OZGYHOATXXNKAK-KYIGKLDSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.31, ALogP 2.43, HBA 4, HBD 1, PSA 42.85, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(C)sc1/N=C/C1C(=O)CCCC1=O
InChIKey: MFUISDMSXAXTOX-LZYBPNLTSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.37, ALogP 2.87, HBA 6, HBD 0, PSA 72.8, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OCC)C1c1cccnc1
InChIKey: DIHRXPQLPUBAEI-WJDWOHSUSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 478.53, ALogP 0.73, HBA 10, HBD 1, PSA 126.4, QED 0.51
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(C)c1)C(=S)Nc1ccccc1
InChIKey: DLNVOOZGDOEQHZ-CAPFRKAQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.41, ALogP 3.79, HBA 4, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1c(F)cccc1F
InChIKey: GNSWSHKYFNJSBV-CMDGGOBGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.34, ALogP 0.11, HBA 7, HBD 2, PSA 139.35, QED 0.39
Compound (SMILES): Cc1c(/N=C/c2ccc(Br)s2)cccc1[N+](=O)[O-]
InChIKey: BPWDRHYDVKYRHL-VGOFMYFVSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.19, ALogP 4.48, HBA 4, HBD 0, PSA 55.5, QED 0.47
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccccc3C)ccc21
InChIKey: YYUIDFBYOZEEOO-UDWIEESQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.4, ALogP 3.44, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Fc1ccccc1/C=N/Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: ZZVCWFVEEJCMAK-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.37, ALogP 4.28, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1COc1c(F)c(F)c(F)c(F)c1F
InChIKey: XPKODWLCKZWZIO-WXMAUWIXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.42, ALogP 4.75, HBA 6, HBD 1, PSA 78.38, QED 0.15
Compound (SMILES): Cc1ccc(N(C)/N=C/c2ccc(Cl)cc2Cl)nn1
InChIKey: RTZHPMFQRIGOIK-LZYBPNLTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.17, ALogP 3.56, HBA 4, HBD 0, PSA 41.38, QED 0.64
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIKey: PCPVQKJINZHAPX-XDJHFCHBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.42, ALogP 3.69, HBA 6, HBD 1, PSA 106.07, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2O)c(C)c1
InChIKey: QZJODJMYPMHFBO-VULFUBBASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.59, ALogP 4.46, HBA 8, HBD 2, PSA 122.36, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: DDGFZUFDVFIHJQ-UDWIEESQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.4, ALogP 3.75, HBA 5, HBD 2, PSA 83.7, QED 0.54
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C1\CCOc2c(C)cccc21
InChIKey: MMXQYQPADDMCBB-CAPFRKAQSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 324.38, ALogP 2.99, HBA 4, HBD 1, PSA 59.92, QED 0.88
Compound (SMILES): Cc1cccc(OCC(=O)NC(C)C(=O)N/N=C/c2c(OCc3ccccc3)ccc3ccccc23)c1
InChIKey: NSBANKOWHBCXIJ-FDAWAROLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 495.58, ALogP 4.76, HBA 5, HBD 2, PSA 89.02, QED 0.25
Compound (SMILES): N#C/C(C1=NCCC1)=C(/O)c1ccccc1
InChIKey: HSFKSTVQFMQOQJ-QBFSEMIESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 212.25, ALogP 2.71, HBA 3, HBD 1, PSA 56.38, QED 0.6
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(Nc2cccc(C)c2C)s1
InChIKey: KCTQJNVXQHSSCM-XKPIDOGLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.48, ALogP 4.37, HBA 8, HBD 3, PSA 105.68, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccnc3)c2Cl)cc1
InChIKey: NCEKLZDXTCNZPC-SRZZPIQSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.81, ALogP 3.3, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cccs1
InChIKey: BWUDWSULOHFXOD-DEDYPNTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.42, ALogP 4.09, HBA 4, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CNc2ccc(C)cc2)ccc1OC(=O)c1ccccc1
InChIKey: ORYFEWKXGZHWTQ-JVWAILMASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.02, QED 0.23
Compound (SMILES): CCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(CC)cc1
InChIKey: OSYCDDDZJMNXHL-ZCXUNETKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.51, ALogP 2.65, HBA 4, HBD 0, PSA 66.81, QED 0.82
Compound (SMILES): COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(\C#N)C(=O)c1ccccc1
InChIKey: IPLFWVOFBNKJTJ-FYJGNVAPSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465.58, ALogP 3.61, HBA 10, HBD 1, PSA 125.69, QED 0.21
Compound (SMILES): C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C)o1
InChIKey: VXKGSYGUZGTEJK-MHWRWJLKSA-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 284.28, ALogP 3.2, HBA 6, HBD 1, PSA 104.46, QED 0.53
Compound (SMILES): Cn1ncc(Br)c1C(=O)N/N=C/c1cccc(OC2CSC2)c1
InChIKey: NOYZIXIUVWUJPF-UBKPWBPPSA-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 = 997.6 nM (pChEMBL 6)
Descriptors: MW 395.28, ALogP 2.44, HBA 6, HBD 1, PSA 68.51, QED 0.62
Compound (SMILES): C/C(=N\CCc1ccccc1)C1=C(O)OCC1=O
InChIKey: HIDLSJBFGPDOJC-XNTDXEJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.28, ALogP 2.06, HBA 4, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)/C(=N/Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2OC)C(C)=O)cc1
InChIKey: NOQQSUQINFZGPU-ZZIIXHQDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 526.57, ALogP 3.51, HBA 9, HBD 3, PSA 144.42, QED 0.2
Compound (SMILES): Oc1oc(/C=N/c2ccc(F)cc2F)c2ccccc12
InChIKey: SNIHNRNAEIXLEW-QGMBQPNBSA-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 273.24, ALogP 4.17, HBA 3, HBD 1, PSA 45.73, QED 0.71
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1O
InChIKey: CXUQOYKAJBBLPQ-UUILKARUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.22, ALogP 2.35, HBA 5, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): COC(=O)c1ccc(/C=N/OCC(=O)NC2CCCCCCC2)cc1
InChIKey: MDSUBMUUUNOBIP-DEDYPNTBSA-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 346.43, ALogP 3.05, HBA 5, HBD 1, PSA 76.99, QED 0.49