lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccccc1OC
InChIKey: KCXPKQKLBBJLDC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.42, ALogP 3.14, HBA 6, HBD 1, PSA 81.12, QED 0.68
Compound (SMILES): O=C1CCNc2cc3ccccc3cc21
InChIKey: AIBRSQPCCIXKIF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.24, ALogP 2.84, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): Cc1ccnc(N2C(=O)c3ccccc3C2O)c1
InChIKey: NEKYOTRRQORTES-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.26, ALogP 2.04, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Br)o1
InChIKey: KCMZXFSMDWJEGA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 395.21, ALogP 4.87, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: YPSHUGXUGWKYQI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 426.33, ALogP 4.34, HBA 5, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)c3cc4oc(C)cc4n3Cc3c(F)cccc3Cl)CC2)CC1
InChIKey: CTBPMGZIZCMXLU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 573.07, ALogP 4.97, HBA 6, HBD 1, PSA 97.02, QED 0.45
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2)cc1-c1nc2ccccc2n1C
InChIKey: LKCLDBWNAGGALM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.82, ALogP 4.46, HBA 4, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): CCCCCCc1cc2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)oc2cc1O
InChIKey: YKENATCGIDPECY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.46, ALogP 4.59, HBA 5, HBD 1, PSA 84.58, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: AJZYCLUWDCVNLC-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.47, ALogP 4.74, HBA 7, HBD 1, PSA 94.05, QED 0.46
Compound (SMILES): Cn1c(-c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)nc2ccccc21
InChIKey: WQIMUBLPKIDRQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 418.5, ALogP 4.96, HBA 6, HBD 1, PSA 74.55, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)c(OC)c1
InChIKey: LHZIGNUPBFCUEJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.41, ALogP 4.24, HBA 5, HBD 1, PSA 73.59, QED 0.56
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)ccc1O
InChIKey: IMNCAAKVONXCMJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.39, ALogP 3.56, HBA 6, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): CCOC(=O)/C(=C/C=C1\Sc2cc(OCC)c(OCC)cc2N1CC)C(C)=O
InChIKey: HGCWNMWVPWSWCL-MBOPZJHMSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.52, ALogP 4.34, HBA 7, HBD 0, PSA 65.07, QED 0.26
Compound (SMILES): CNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)o1
InChIKey: QGIOMYWMHLGASD-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.52, ALogP 3.21, HBA 7, HBD 2, PSA 93.62, QED 0.69
Compound (SMILES): CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(Cl)c1
InChIKey: SFCHZMLCEOMTIH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.92, ALogP 4.8, HBA 4, HBD 2, PSA 78.45, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: MDFGBLBCMOXAMG-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 340.39, ALogP 4.6, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Cc1ncc(N=Nc2ccccc2Cl)c(-c2ccccc2)n1
InChIKey: IUYSGWIAVDUSDX-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.77, ALogP 5.52, HBA 4, HBD 0, PSA 50.5, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCC(=O)NCc3ccco3)c3ccccc32)cc1
InChIKey: OMJXBESEKMVXDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 4.08, HBA 6, HBD 2, PSA 85.5, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CTSJBTMUPNNKAO-UHFFFAOYSA-M
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 338.46, ALogP 3.23, HBA 4, HBD 0, PSA 29.24, QED 0.69
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2)c1=O
InChIKey: KFDKMBIZEXPTMG-RMKNXTFCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1923.85 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.23, ALogP 3.76, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nccc(O)n3)ccc21
InChIKey: ALEUTTNIZDFZSP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.46, ALogP 4.04, HBA 6, HBD 2, PSA 80.04, QED 0.4
Compound (SMILES): CN1/C(=C\P(=O)(N(C)C)N(C)C)C(C)(C)c2ccccc21
InChIKey: DTASYMNYAIJUBZ-QINSGFPZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.38, ALogP 3.57, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): COCCN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccccc1C
InChIKey: MPBXAXBXUGIWFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.92, ALogP 3.2, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CSCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: YMSKQRDFWGXKSR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.41, ALogP 3.35, HBA 5, HBD 1, PSA 72.3, QED 0.67
Compound (SMILES): N#Cc1c(OCC(=O)c2ccccc2)nc2c(c1-c1ccco1)CCc1ccccc1-2
InChIKey: USQFYYJXTYCJKI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.44, ALogP 5.24, HBA 5, HBD 0, PSA 76.12, QED 0.42
Compound (SMILES): CCC(=O)N=C(NC(=O)CC)Nc1nc2ccccc2s1
InChIKey: WQUITCPFPXMADZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.38, ALogP 2.53, HBA 4, HBD 2, PSA 83.45, QED 0.67
Compound (SMILES): Cc1nc2cc(-c3nc4cc(N)ccc4o3)ccc2[nH]1
InChIKey: USMSCRUBPSZWRK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.29, ALogP 3.26, HBA 4, HBD 2, PSA 80.73, QED 0.52
Compound (SMILES): CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: UCPNGYVYKDMCAU-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 7639 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.42, ALogP 2.12, HBA 7, HBD 1, PSA 97.29, QED 0.42
Compound (SMILES): COC(=O)Oc1nsnc1N1CCOCC1
InChIKey: WDYHDFHUFZODCS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 245.26, ALogP 0.52, HBA 8, HBD 0, PSA 73.78, QED 0.7
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl
InChIKey: LMFHEKISBFYIEW-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.81, ALogP 3.87, HBA 5, HBD 1, PSA 89, QED 0.83
Compound (SMILES): CCSC1=N/C(=C\C=C2/Oc3ccccc3N2CC)C(=O)S1
InChIKey: MNYFVQMYUGLTJW-RGPVUHAUSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 4529 nM (pChEMBL 5.340000152587891)
Descriptors: MW 332.45, ALogP 4.01, HBA 6, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): CCSC1=N/C(=C\C=C2/Oc3ccccc3N2CC)C(=O)S1
InChIKey: MNYFVQMYUGLTJW-RGPVUHAUSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 4529 nM (pChEMBL 5.340000152587891)
Descriptors: MW 332.45, ALogP 4.01, HBA 6, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): O=C1NC[C@@H](Cc2cccc3ccccc23)N(CC2CCCCC2)C1=O
InChIKey: YNFCGBPJBSYMQI-LJQANCHMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.46, ALogP 3.29, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(C)c1ccc(NC(=S)N(C)CCc2ccccn2)cc1
InChIKey: SLMBOBUURXHRJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.47, ALogP 4.08, HBA 2, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc2c(c1)OCO2
InChIKey: HCGOQNQKMDKIRS-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.34, ALogP 3.17, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCCCC3)n2CCNC2=NCCC2)n(C)c1=O
InChIKey: KFUWFGMILRCEGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.46, ALogP 0.21, HBA 9, HBD 1, PSA 89.45, QED 0.83
Compound (SMILES): CCOc1ccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIKey: BKVHGSXWOWPNFO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.5, ALogP 2.69, HBA 8, HBD 0, PSA 74.29, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C
InChIKey: ARIUSWZNCVPGGW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 353.4, ALogP -0.12, HBA 7, HBD 1, PSA 99.4, QED 0.81
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc2c(c1)CCC2
InChIKey: WQGOSMQPWWHBRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)C2C1
InChIKey: ZKKJIQYWHTXKBL-WMCAAGNKSA-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 379.45, ALogP 2.63, HBA 7, HBD 1, PSA 126.93, QED 0.84
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2cccc(Cl)c2)on1
InChIKey: MKAVIWZRNUPKTA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)s1
InChIKey: RQJWOPRNGMGRLG-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.53, ALogP 3.19, HBA 7, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): CCn1c(COc2ccccc2OC)nnc1SCC#N
InChIKey: PLQLBXLWSXEVNQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.38, ALogP 2.5, HBA 7, HBD 0, PSA 72.96, QED 0.73
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1
InChIKey: MWVKGUDSYZRMOT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.41, ALogP 2.36, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): CCOc1cc(C(=O)O)cc(Cl)c1OC
InChIKey: WBAXVERGIUQKDL-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 230.65, ALogP 2.45, HBA 3, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: CKZOMJJQSWEBFS-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.51, ALogP 2.07, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): Oc1ccccc1-c1cc(C(F)(F)C(F)F)nc(-c2ccccc2)n1
InChIKey: QRDUPZWKIMRACK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.3, ALogP 4.87, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCOc1ccccc1C(=O)NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: HEEFVZFRPZOZRL-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.48, ALogP 0.82, HBA 5, HBD 3, PSA 127.59, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: OMMDTOGIJYKLOT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.45, ALogP 1.37, HBA 8, HBD 1, PSA 98.88, QED 0.54
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
InChIKey: FDXCKUNLXKUBME-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 330.3, ALogP 0.91, HBA 8, HBD 1, PSA 120.2, QED 0.54
Compound (SMILES): CCOC(=O)C1CCCN(CC(O)COc2ccc(OC)cc2C(C)(C)C)C1
InChIKey: WATXPUBQTSDBQD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.52, ALogP 3.01, HBA 6, HBD 1, PSA 68.23, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)COc1ccccc1
InChIKey: PBNOOYDCZWEDQI-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 257.29, ALogP 2.71, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCc1nc2scc(-c3ccccc3)c2c(=O)n1N
InChIKey: JACZCJRDMBCQOZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.37, ALogP 2.79, HBA 5, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): O=C1NC(=O)C(=CNc2ccccc2[N+](=O)[O-])C(=O)N1
InChIKey: DAEAMPRRTRIREQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.21, ALogP 0.26, HBA 6, HBD 3, PSA 130.44, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1
InChIKey: AEWMPIMTTHDBJJ-GAJHUEQPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.53, ALogP 5.04, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): COc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)CC(C)C2)cc(OC)c1OC
InChIKey: IAPCCGCKECZCOG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.57, ALogP 3.9, HBA 9, HBD 1, PSA 81.35, QED 0.61
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)N1CCOCC1
InChIKey: FBBHLJOKGJCDMY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 431.49, ALogP 2.62, HBA 8, HBD 1, PSA 85.42, QED 0.55
Compound (SMILES): Fc1ccccc1Cn1nnc2c(NCc3ccccn3)ncnc21
InChIKey: GPTNPWVIQSLYEJ-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 335.35, ALogP 2.42, HBA 7, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): N#CCCN(C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccc(F)cc1
InChIKey: VKNZOYSOCQVGGP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 547.97, ALogP 4.2, HBA 6, HBD 1, PSA 116.57, QED 0.38
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12
InChIKey: JTRXWCLQFAZHGP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.54, ALogP 3.52, HBA 6, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): CC1(C)CC(NC(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)CCO1
InChIKey: LPRWQOSALDYZMV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.38, ALogP 3.96, HBA 5, HBD 1, PSA 73.59, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2nnc(C(C)C)s2)cc1OC
InChIKey: JWAVAXNSPWTVNC-SOFGYWHQSA-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 333.41, ALogP 3.33, HBA 6, HBD 1, PSA 73.34, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C
InChIKey: TXULQXRZUDMCAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.43, ALogP 3.57, HBA 6, HBD 1, PSA 116.34, QED 0.6
Compound (SMILES): CC1CCN(Cc2cnc(Cl)s2)CC1
InChIKey: KQSLAMLHLQUTEA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 1778.45 nM (pChEMBL 5.75)
Descriptors: MW 230.76, ALogP 3.03, HBA 3, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CC1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIKey: UCFAZPAUOIGREJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 204.23, ALogP 1.35, HBA 4, HBD 1, PSA 76.11, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)C3CC3)s2)CC1
InChIKey: IXGDASOJALJKCE-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 433.56, ALogP 2.34, HBA 8, HBD 1, PSA 87.66, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KLJUMRRTURTMGG-JAXWBCMNSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  491 nM (pChEMBL 6.309000015258789)
Descriptors: MW 393.44, ALogP 3.84, HBA 4, HBD 2, PSA 101.34, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)cc1
InChIKey: PTNQZUPEVRMMDI-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 355.42, ALogP 2.4, HBA 7, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1-n1ncc2c(NNC(=O)c3ccco3)ncnc21
InChIKey: AKJCABOLDGYQBW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.78, ALogP 3.13, HBA 7, HBD 2, PSA 97.87, QED 0.54
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(-c3csc(C)n3)cc2)c1
InChIKey: RRUBGZVGYAYPBI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): COCc1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1
InChIKey: LMQMCGZTJKVFLQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 341.41, ALogP 1.49, HBA 7, HBD 1, PSA 98.25, QED 0.82
Compound (SMILES): CNC(=O)c1c(C)nc(SCC(=O)NCc2ccc(OC)cc2)c(C#N)c1-c1ccco1
InChIKey: YJFUEWULEOCESC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.52, ALogP 3.3, HBA 7, HBD 2, PSA 117.25, QED 0.51
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)cc3c2CCCC3=O)cc1
InChIKey: LEMQANPFHDCCBQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCc1ccco1
InChIKey: AOVCKGOIOGCBLP-PKHIMPSTSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 441.48, ALogP 2.21, HBA 6, HBD 2, PSA 110.11, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)c(C)c1
InChIKey: BEXOXAVTMFDCNE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 2.7, HBA 5, HBD 1, PSA 90.81, QED 0.7
Compound (SMILES): O=C(CSc1nnc(COc2cccc3ccccc23)o1)N1c2ccccc2CCc2ccccc21
InChIKey: DIXRHLQSDQNBIB-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 493.59, ALogP 6.36, HBA 6, HBD 0, PSA 68.46, QED 0.26
Compound (SMILES): COc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: QVXBYSLFYDEYBE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 387.87, ALogP 4.38, HBA 6, HBD 1, PSA 57.54, QED 0.65
Compound (SMILES): CCOC(=O)C1(CCOC)CCN(C(=O)c2ccc(CSC)o2)CC1
InChIKey: XJSGGCTUBWCISP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.48, ALogP 2.96, HBA 6, HBD 0, PSA 68.98, QED 0.66
Compound (SMILES): Nc1cccnc1Sc1cc(Cl)cc(Cl)c1
InChIKey: GEIFGEWMNSQMIH-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 271.17, ALogP 4.12, HBA 3, HBD 1, PSA 38.91, QED 0.89
Compound (SMILES): COc1cc(C(=O)NCc2nc(C)cs2)ccc1OC1CCN(C(C)=O)CC1
InChIKey: KLFOCSAWGYZVSX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.5, ALogP 2.78, HBA 6, HBD 1, PSA 80.76, QED 0.8
Compound (SMILES): COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O
InChIKey: JHJPDDBIHSFERA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.41, ALogP 3.29, HBA 4, HBD 2, PSA 66.76, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: JBTDDSJJFDNVCO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.46, ALogP 3.32, HBA 8, HBD 2, PSA 114.19, QED 0.35
Compound (SMILES): CCN(C(=O)/C=C/c1ccccc1)C1CCCCC1
InChIKey: MBEQPKQLCZOANA-BUHFOSPRSA-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 257.38, ALogP 3.88, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(Nc1ccccc1)c1cccnc1
InChIKey: HLOSIEUNEDTQHV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 198.27, ALogP 3.25, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): ClC1=CCC2CN(CCN3CCCCC3)CC2C1
InChIKey: VBAVWASTSFNHBO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.83, ALogP 2.94, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC(C)OCCCNC(=O)COc1ccc2oc3c(c2c1)CCCC3
InChIKey: PUJOSXZZCIWMMV-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.44, ALogP 3.62, HBA 4, HBD 1, PSA 60.7, QED 0.74
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O)NCCCn1ccnc1
InChIKey: OHPFALOQGLDPFU-GDNBJRDFSA-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  20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 404.88, ALogP 2.78, HBA 6, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): Cc1cccc(CSc2nc(O)c3c(n2)CCCC3)c1
InChIKey: CTYRBXFLKOAZKS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.4, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.69