lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(C)s2)c2ccccc2n1
InChIKey: NNHCIFIEOHNHGT-ZVHZXABRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.49, ALogP 5.04, HBA 5, HBD 1, PSA 63.58, QED 0.38
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1
InChIKey: DICKQDCOOVAMTH-LDADJPATSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.39, ALogP 3.61, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): COc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1O
InChIKey: QGGLCGBRBYFWPB-GBUMRVLUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 333.41, ALogP 1.38, HBA 5, HBD 2, PSA 79.39, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\Sc2ccccc2)c2ccccc2)cc1
InChIKey: HSJMOYSGKJQCOK-MRCUWXFGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.5, ALogP 4.92, HBA 3, HBD 0, PSA 46.5, QED 0.37
Compound (SMILES): Cc1ccccc1N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl
InChIKey: ACWIYMILUIVTKE-UFFVCSGVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.88, ALogP 4.06, HBA 6, HBD 2, PSA 83.69, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1cccs1
InChIKey: OUFIWFMTINSGQF-RQZCQDPDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.37, ALogP 1.39, HBA 5, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1Cl
InChIKey: MQLUGEONUXSZBB-GIDUJCDVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.11, ALogP 3.35, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccc1O
InChIKey: QPDAZSCVOUSMJN-YDZHTSKRSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94101 nM (pChEMBL 4.026000022888184)
Descriptors: MW 447.46, ALogP 1.73, HBA 11, HBD 3, PSA 160.58, QED 0.28
Compound (SMILES): Cl.Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1
InChIKey: YAGPIZQYDVZNIF-PGCULMPHSA-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 381.42, ALogP 3.78, HBA 8, HBD 2, PSA 91.47, QED 0.5
Compound (SMILES): O/N=C1/CCCSc2ccccc21
InChIKey: VFJJDUKSHZJVKP-LUAWRHEFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 193.27, ALogP 2.75, HBA 3, HBD 1, PSA 32.59, QED 0.51
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccccc2)n1C
InChIKey: KDANUBQYZCPYAK-XNTDXEJSSA-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 260.37, ALogP 2.98, HBA 5, HBD 1, PSA 42.21, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/OC(C)C(=O)Nc2ccc(C)cc2)cc1
InChIKey: IQYCJXZBMIAVSW-PXLXIMEGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.47, ALogP 4.22, HBA 4, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): CN(/N=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: IWOAVJSKIPNPKL-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.29, ALogP 2.89, HBA 4, HBD 0, PSA 34.06, QED 0.62
Compound (SMILES): Oc1ccccc1/N=C/c1c(O)ccc2oc3c(c12)CCCC3
InChIKey: CHDRKZJGMVGURL-RGVLZGJSSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 307.35, ALogP 4.47, HBA 4, HBD 2, PSA 65.96, QED 0.69
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1
InChIKey: IGKUEXHMULJANR-WUXMJOGZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.24, ALogP 2.04, HBA 7, HBD 1, PSA 106.45, QED 0.51
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccccc2Cl)c(=O)o1
InChIKey: KQGNPEBRJDJPJP-VIZOYTHASA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 278.69, ALogP 2.75, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)CSc1nc2ccccc2o1)c1ccc(O)cc1
InChIKey: GWEGZJUVNIMVDC-YBFXNURJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.39, ALogP 3.17, HBA 6, HBD 2, PSA 87.72, QED 0.42
Compound (SMILES): N#Cc1c(/N=C/c2cccs2)sc2c1CCC2
InChIKey: PQDKZDOAEAIAGE-OVCLIPMQSA-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 258.37, ALogP 3.92, HBA 4, HBD 0, PSA 36.15, QED 0.75
Compound (SMILES): CSc1nncn1/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: MPJZHQCBGIHRMN-WUXMJOGZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.28, ALogP 1.79, HBA 7, HBD 0, PSA 86.21, QED 0.36
Compound (SMILES): Cc1cc(N(CCCl)CCCl)ccc1/C=N/NC(=O)c1ccco1
InChIKey: YUSOZANRPRLVOT-UDWIEESQSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 3.64, HBA 4, HBD 1, PSA 57.84, QED 0.44
Compound (SMILES): CCc1cc(/C(Cc2ccccn2)=N\O)c(O)cc1O
InChIKey: CCFPAUUMEAYRKP-LGMDPLHJSA-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 272.3, ALogP 2.48, HBA 5, HBD 3, PSA 85.94, QED 0.45
Compound (SMILES): COc1cccc(/C=N/n2nnc3c(cnn3-c3ccccc3)c2=O)c1
InChIKey: GGYCQSIZBDCWQJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.35, ALogP 1.87, HBA 8, HBD 0, PSA 87.19, QED 0.53
Compound (SMILES): N#C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCCCC1
InChIKey: CEUPTVNFWMHQJB-ZMERPEMGSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67539 nM (pChEMBL 4.170000076293945)
Descriptors: MW 300.32, ALogP 2.35, HBA 6, HBD 2, PSA 118.41, QED 0.38
Compound (SMILES): COc1ccc2cc(/C(C)=N/NC(=S)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)ccc2c1
InChIKey: LIPWYVNXMYDZET-TWKHWXDSSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 583.74, ALogP 3.42, HBA 8, HBD 2, PSA 104.73, QED 0.25
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(Br)ccc1O
InChIKey: OFXQLUQMLVASEI-LZYBPNLTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): CC/N=C1/Sc2nc3ccc(OCC)cc3cc2CN1CCOC.Cl
InChIKey: XKHYETZPYYGBKL-LTRPLHCISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.47, ALogP 3.56, HBA 5, HBD 0, PSA 46.95, QED 0.8
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cc(Br)cs2)cc1
InChIKey: UZUDFVMVQQIRSJ-MKMNVTDBSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 325.19, ALogP 3.65, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cccc(NC(=O)c2ccccc2F)c1
InChIKey: ZSVJHZBBJZICQN-LGJNPRDNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.3, ALogP 4.7, HBA 4, HBD 3, PSA 90.79, QED 0.37
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccs1
InChIKey: RUEBODAYVGBGIW-OQLLNIDSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.4, ALogP 4.32, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(-n2cccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1
InChIKey: KBJXRQWNPKSJQG-XIEYBQDHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.56, ALogP 4, HBA 10, HBD 1, PSA 117.61, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIKey: CCAMNSFQNUUGRB-YDZHTSKRSA-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 438.28, ALogP 4.17, HBA 4, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): Cc1ccc(CN(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ZSICWDLOXQTADF-MFKUBSTISA-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 480.55, ALogP 3.55, HBA 6, HBD 1, PSA 121.98, QED 0.29
Compound (SMILES): NC(=S)N/N=C/c1ccccc1OCc1cccc(Cl)c1
InChIKey: LXWXXNAEICBAJF-GIJQJNRQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.82, ALogP 3.09, HBA 3, HBD 2, PSA 59.64, QED 0.5
Compound (SMILES): O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1ccc(Br)cc1
InChIKey: ATLCZWDEYFPENC-VYIQYICTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 495.4, ALogP 5, HBA 5, HBD 1, PSA 74.66, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O
InChIKey: PTVSZBCJGCHNAJ-KEBDBYFISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.35, ALogP 4.04, HBA 5, HBD 1, PSA 60.28, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2-c2cccnc2)c1
InChIKey: KLGQQTFNYXCYNG-LZYBPNLTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.34, ALogP 2.42, HBA 8, HBD 1, PSA 99.1, QED 0.34
Compound (SMILES): C/C(=N\Cc1ccncc1)C1=C(O)c2ccccc2C1=O
InChIKey: OGNQJGMJRHRBLV-YBFXNURJSA-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 278.31, ALogP 3.21, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): COc1cccc(/C=N/c2cccc3c(=O)[nH][nH]c(=O)c23)c1O
InChIKey: MBGKJUFCKDORAQ-CAOOACKPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.3, ALogP 1.68, HBA 5, HBD 3, PSA 107.54, QED 0.64
Compound (SMILES): CC(/C=N\NC(=O)Cn1c(C)nc2ccccc21)=C\c1ccccc1
InChIKey: JISNCSCWBDGERG-NQNNONOWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.41, ALogP 3.55, HBA 4, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIKey: YJRXPJMPKSMMJK-WEQABYLISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.42, ALogP 3.87, HBA 4, HBD 2, PSA 83.7, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=c3\sc4nc5ccc(Br)cc5n4c3=O)o2)ccc1Cl
InChIKey: SSDANWONHVJNPV-NVMNQCDNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.75, ALogP 4.83, HBA 6, HBD 1, PSA 84.81, QED 0.38
Compound (SMILES): Cc1nnc(N/N=C/C2CC=CCC2)nc1O
InChIKey: ZVMYQFHBMMKIBH-KPKJPENVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.28, ALogP 1.64, HBA 6, HBD 2, PSA 83.29, QED 0.47
Compound (SMILES): CCOc1cccc(NC(=O)C2CC(=O)N(C)/C(=N\c3cccc(F)c3)S2)c1
InChIKey: SSVFJKBFEZVCPG-BSYVCWPDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.46, ALogP 3.81, HBA 5, HBD 1, PSA 71, QED 0.83
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c1
InChIKey: NSZWRKFNXRBDMS-CYVLTUHYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.47, ALogP 2.3, HBA 5, HBD 1, PSA 92.67, QED 0.64
Compound (SMILES): COc1ccc(OC)c(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1.O=S(=O)(O)O
InChIKey: GIKDPBZMGPXALF-NWBUNABESA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.34, ALogP 3.24, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): CO/N=C/c1ccc(Oc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: UIBGZGQMTKXKIE-MHWRWJLKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.29, ALogP 3.68, HBA 5, HBD 0, PSA 73.96, QED 0.48
Compound (SMILES): CNC(=S)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1
InChIKey: REHMQQADKYVDHV-VXLYETTFSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.3, ALogP 3.46, HBA 3, HBD 2, PSA 45.65, QED 0.48
Compound (SMILES): COc1ccc(/C(C)=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIKey: SZKVOPRJTVKVOM-ZNRFAHEQSA-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 392.42, ALogP 3.81, HBA 7, HBD 2, PSA 112.75, QED 0.27
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccc(O)cc1O
InChIKey: RHLYNXCEDOTFSP-CXUHLZMHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.32, ALogP 1.69, HBA 5, HBD 3, PSA 102.23, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1O
InChIKey: CZQNHMZPTYJMNZ-WOJGMQOQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.51, ALogP 1.97, HBA 6, HBD 3, PSA 103.26, QED 0.38
Compound (SMILES): Cc1cc(N/N=C/c2ccc(N(C)C)cc2)nc(NCc2ccccc2)n1
InChIKey: CYJFBURBBCQKBM-HZHRSRAPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.47, ALogP 3.91, HBA 6, HBD 2, PSA 65.44, QED 0.49
Compound (SMILES): O=C(O/N=C1/CCCc2occc21)c1ccc(F)cc1
InChIKey: FBJFPAFRLYRXIX-LGMDPLHJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.26, ALogP 3.32, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1cc(C(F)(F)F)ccc1N1CCCC1
InChIKey: LKJHMFSAGKKMNI-VULFUBBASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.4, ALogP 5.92, HBA 3, HBD 1, PSA 35.83, QED 0.57
Compound (SMILES): CCOCCCn1/c(=N/C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: OKUWPICMSLXCLZ-ZBJSNUHESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.45, ALogP 1.7, HBA 8, HBD 0, PSA 104.26, QED 0.33
Compound (SMILES): CCCCCOc1ccc(/C=c2\sc3ncnn3c2=O)cc1
InChIKey: CPEAINGECMNXQV-UVTDQMKNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.4, ALogP 2.27, HBA 6, HBD 0, PSA 56.49, QED 0.65
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: RUMGAFDJZMHIIS-WSDLNYQXSA-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 344.37, ALogP 3.9, HBA 4, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cc2cccn2C)s1
InChIKey: QRKXAWCVAJDJTP-NTEUORMPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.35, ALogP 2.09, HBA 4, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): O=c1c(/C=N/c2cc(O)nc(S)n2)coc2c1ccc1ccccc12
InChIKey: UAYMKVKOOQOLLF-UFWORHAWSA-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 = 4676.86 nM (pChEMBL 5.329999923706055)
Descriptors: MW 349.37, ALogP 3.48, HBA 7, HBD 2, PSA 88.58, QED 0.25
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/N1CCOCC1
InChIKey: IXVOERMHLPAIBO-MHWRWJLKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.33, ALogP 1.46, HBA 8, HBD 1, PSA 106.02, QED 0.52
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2ccc[nH]2)c1
InChIKey: PHLCBBNIZKAAQP-MFOYZWKCSA-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 256.31, ALogP 1.89, HBA 3, HBD 3, PSA 69.28, QED 0.56
Compound (SMILES): CCN1CCN(/C=N/c2nc3c(s2)CCCC3)CC1
InChIKey: REKZQHGSLDPAMG-RVDMUPIBSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 278.42, ALogP 2.32, HBA 4, HBD 0, PSA 31.73, QED 0.63
Compound (SMILES): CC/C(=N\NC(=S)Nc1cc(C)ccc1C)c1ccc(OC(F)F)cc1
InChIKey: NNPZJJMJXISPLB-XQNSMLJCSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.46, ALogP 5.01, HBA 3, HBD 2, PSA 45.65, QED 0.42
Compound (SMILES): Cc1cs/c(=N/C(=S)Nc2ccccc2)n1C
InChIKey: KOKFXPFIJLSBNY-WYMLVPIESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.39, ALogP 2.69, HBA 3, HBD 1, PSA 29.32, QED 0.8
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)cc1
InChIKey: VOTSMEYTINJVEA-LSFURLLWSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.57, ALogP 2.46, HBA 12, HBD 2, PSA 149.47, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OC(C)C)C1c1ccco1
InChIKey: AEDSOYQNRBGKFU-PTNGSMBKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 1.51, HBA 10, HBD 1, PSA 126.9, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccccc1OCC(=O)N1CCCC1)C(=O)Nc1ccccc1F
InChIKey: XASZQGNYHHWPOW-YDZHTSKRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.42, ALogP 1.92, HBA 5, HBD 2, PSA 100.1, QED 0.43
Compound (SMILES): CC(/C=N/n1c(S)nnc1C1CCCCC1)=C\c1ccccc1
InChIKey: DYJLDAJLALHJNM-QQWZAAIYSA-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 326.47, ALogP 4.55, HBA 5, HBD 1, PSA 43.07, QED 0.66
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIKey: JYDBWIDHTFOVFZ-LPYMAVHISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.44, ALogP 2.77, HBA 7, HBD 2, PSA 109.1, QED 0.4
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOC(C)C
InChIKey: WCDWVKDIUPIWPS-RELWKKBWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.42, ALogP 1.78, HBA 7, HBD 0, PSA 101.75, QED 0.5
Compound (SMILES): COc1cc(/C=N/Nc2n[nH]c3c4ccccc4nc-3n2)ccc1O
InChIKey: YMTMOLJCTPWEQA-GIJQJNRQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.34, ALogP 2.62, HBA 7, HBD 3, PSA 108.31, QED 0.39
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccc(N2CCOCC2)o1
InChIKey: SYDOJZXAQGNGEP-XDHOZWIPSA-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 343.38, ALogP 1.95, HBA 6, HBD 1, PSA 76.3, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1
InChIKey: LQJPHZXMKIKHNK-LDADJPATSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.41, ALogP 3.39, HBA 5, HBD 1, PSA 53.41, QED 0.66
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
InChIKey: WTRKEGRJMVOHPV-ZBJSNUHESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.48, ALogP 3.75, HBA 6, HBD 1, PSA 71.36, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)c1cncc(Br)c1
InChIKey: FMGCUUYOBNZBAR-GIDUJCDVSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373, ALogP 2.96, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2nc(C)cs2)=C(C#N)C1c1cccs1
InChIKey: DBCSYFDELLOSOP-KNTRCKAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.61, ALogP 4.98, HBA 9, HBD 2, PSA 107.6, QED 0.56
Compound (SMILES): CCCCn1c(SC/C(O)=C(/C#N)C(C)=N)nc2ccccc2c1=O
InChIKey: BRJACYJNKWQTLV-JCZQYWQXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.45, ALogP 3.66, HBA 7, HBD 2, PSA 102.76, QED 0.26
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccc(N)cc1
InChIKey: HSYPSUYBPAOGKB-UDWIEESQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.34, ALogP 3.65, HBA 4, HBD 2, PSA 63.3, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1cccc(N2CCCC2=O)c1
InChIKey: IFNIPHXNGDAQIK-RGVLZGJSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.25, ALogP 3.05, HBA 4, HBD 2, PSA 82, QED 0.61
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: HQQAGEXTLIVRIV-CYSJBEJYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.46, ALogP 4.74, HBA 5, HBD 1, PSA 80.9, QED 0.15
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C/c2cc(Br)ccc2O)[nH]n1
InChIKey: ZJZDWBMDIPWEIB-GIJQJNRQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5251 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.23, ALogP 2.65, HBA 5, HBD 3, PSA 95.3, QED 0.47
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3ccc(F)cc3)c2c1
InChIKey: FCIINDKJSDJDMO-RGVLZGJSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.34, ALogP 4.14, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(Cl)c1
InChIKey: CYYZSGYEAZJPDJ-NTUHNPAUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.7, ALogP 1.04, HBA 8, HBD 1, PSA 128.2, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: IFBWUVGRCCHEGR-YBFXNURJSA-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 336.4, ALogP 3.04, HBA 7, HBD 1, PSA 77.22, QED 0.57
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1C
InChIKey: RPKOCDHAVBDRHZ-DICXZTSXSA-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 411.51, ALogP 4.84, HBA 4, HBD 1, PSA 55.62, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)O/N=C2/CCCc3ccc(OC)cc32)cc1
InChIKey: NYALZPMIXYUPGG-UZYVYHOESA-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 340.38, ALogP 3.99, HBA 5, HBD 1, PSA 69.15, QED 0.67
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/C=C/c1ccco1
InChIKey: VXVVMRDWWQCBQD-KGUOSTGJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.38, ALogP 3.29, HBA 7, HBD 1, PSA 65.44, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1
InChIKey: UQLSPHPMYIIASW-PXLXIMEGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.45, ALogP 3.23, HBA 6, HBD 1, PSA 94.06, QED 0.37
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2Cl)nc(NCc2ccccc2)n1
InChIKey: JCIFSCHJLFKSNT-LPYMAVHISA-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 351.84, ALogP 4.5, HBA 5, HBD 2, PSA 62.2, QED 0.51
Compound (SMILES): COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)nc2N)cc1
InChIKey: GJHJPGBFQCLNNC-RGVLZGJSSA-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 322.37, ALogP 3.03, HBA 6, HBD 1, PSA 74.66, QED 0.73
Compound (SMILES): CCOC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: GWTHRDOBDZCSLM-GZTJUZNOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.42, ALogP 2.13, HBA 4, HBD 2, PSA 76.71, QED 0.35