lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/C=C/c1ccco1
InChIKey: UVNSEDVEFHGOJA-KLKIZMIFSA-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 315.29, ALogP 2.38, HBA 6, HBD 1, PSA 106.97, QED 0.48
Compound (SMILES): C=CC/N=C1\SC(C)C(=O)N1S(=O)(=O)c1ccccc1
InChIKey: PJJITABFDXOZBX-YPKPFQOOSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.4, ALogP 1.88, HBA 5, HBD 0, PSA 66.81, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: BSYMLBAUOYPUHG-LTGZKZEYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.44, ALogP 3.38, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): COc1cccc(/N=C/c2c[nH]nc2O)c1
InChIKey: UCDDICLHFYMDKK-WUXMJOGZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 217.23, ALogP 1.87, HBA 4, HBD 2, PSA 70.5, QED 0.77
Compound (SMILES): Fc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1F
InChIKey: PBNOFRNDWOUJHM-CAOOACKPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.26, ALogP 3.29, HBA 3, HBD 2, PSA 53.07, QED 0.57
Compound (SMILES): CC1CCN(Cc2c(C(=O)N/N=C/c3cc(Br)ccc3O)nnn2-c2nonc2N)CC1
InChIKey: HVORMKASIWAKGX-LSFURLLWSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 10197 nM (pChEMBL 4.989999771118164)
Descriptors: MW 504.35, ALogP 1.7, HBA 11, HBD 3, PSA 160.58, QED 0.34
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIKey: PESAKLYUWLBBTB-LPYMAVHISA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.45, ALogP 4.75, HBA 6, HBD 2, PSA 79.51, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIKey: YOSCHXBWQNRKNN-VXLYETTFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.31, ALogP 3.13, HBA 5, HBD 2, PSA 71.53, QED 0.57
Compound (SMILES): CCC(CC)=N/N=C/c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12
InChIKey: DVJLWRRGZDRSCE-CIAFOILYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 3.58, HBA 6, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc(F)c1
InChIKey: XBTBHSBTLSZTCX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.32, ALogP 2.02, HBA 5, HBD 1, PSA 67.07, QED 0.69
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(N=Nc3ccccc3)ccc2O)[nH]n1
InChIKey: MYRZXWUXBILNBB-IEDMXBAFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.37, ALogP 3.6, HBA 6, HBD 3, PSA 115.09, QED 0.37
Compound (SMILES): CSc1nncc(/C(C)=N\Nc2ccccc2)n1
InChIKey: YALMAOZXWDQBIS-DHDCSXOGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.34, ALogP 2.43, HBA 6, HBD 1, PSA 63.06, QED 0.52
Compound (SMILES): Cc1c(/N=C/C=C/c2ccccc2)cnn1C
InChIKey: RZKONRBUXFZTJI-UJHPFZFGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.29, ALogP 3.14, HBA 3, HBD 0, PSA 30.18, QED 0.74
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)c(OC)c1
InChIKey: BHIUFNZKXFDGDQ-RGVLZGJSSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.43, ALogP 3.05, HBA 8, HBD 1, PSA 86.45, QED 0.53
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1Cl
InChIKey: STFJWRJQXBOAKC-NDENLUEZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.8, ALogP 3.28, HBA 7, HBD 0, PSA 94.27, QED 0.34
Compound (SMILES): O=C(O)c1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccccc2)cc1
InChIKey: ISMLBMOCJICDPO-RWEWTDSWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.42, ALogP 4, HBA 5, HBD 3, PSA 112.13, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIKey: BQUUTNOUIXDXTN-NJNXFGOHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  8095 nM (pChEMBL 5.0920000076293945)
Descriptors: MW 434.47, ALogP 3.77, HBA 6, HBD 2, PSA 105.06, QED 0.59
Compound (SMILES): CC1(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)CC1(Br)Br
InChIKey: OJMKDDVNHXYWDF-YIXHJXPBSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.01, ALogP 2.53, HBA 5, HBD 1, PSA 97.74, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=N/c2ccccc2)c1O
InChIKey: NNZAAVIYYYNWKW-CXUHLZMHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 272.3, ALogP 2.96, HBA 4, HBD 2, PSA 74.68, QED 0.66
Compound (SMILES): COc1cc(/C=N\Nc2cc(=O)n(C)c(=O)n2C)ccc1O
InChIKey: HGWUMYPJGYEPAV-NVNXTCNLSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  33740 nM (pChEMBL 4.4720001220703125)
Descriptors: MW 304.31, ALogP 0.24, HBA 8, HBD 2, PSA 97.85, QED 0.62
Compound (SMILES): CCc1nnc(N/N=C/c2cc(C)c(C)cc2C)n1N
InChIKey: NELCTAOERDCTBT-LZYBPNLTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.36, ALogP 1.93, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1
InChIKey: HBVFSUVRAAPAKQ-UFFVCSGVSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.21, ALogP 5.4, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): O=C(N/N=C/C(Br)=C\c1ccccc1)c1[nH]nc2c1CCC2
InChIKey: YOXLOCCSYKQCIW-QLEPDINUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.23, ALogP 3.05, HBA 3, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2cccc(F)c2)[nH]n1
InChIKey: VANUOXRZSQCHIQ-NUGSKGIGSA-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 524.14, ALogP 4.37, HBA 5, HBD 2, PSA 96.44, QED 0.22
Compound (SMILES): C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccccc1O
InChIKey: SUGSFOMDCDUYPN-YDZHTSKRSA-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 422.51, ALogP 3.02, HBA 8, HBD 3, PSA 104.43, QED 0.2
Compound (SMILES): Cc1ccc(-c2ccc(/C=N\NC(=O)C3C(=O)NCC3c3ccccc3)o2)cc1Cl
InChIKey: YGJVACXHSXLFJY-ZRGSRPPYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.88, ALogP 3.89, HBA 4, HBD 2, PSA 83.7, QED 0.37
Compound (SMILES): COc1ccc(/C=N\NC(=O)C2=NNC(=O)C2C)cc1
InChIKey: CTZPLJPITDBMHQ-AUWJEWJLSA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.28, ALogP 0.27, HBA 5, HBD 2, PSA 92.15, QED 0.61
Compound (SMILES): Cc1c(/C=N/Nc2ccc(C(=O)O)cc2)c2ccccc2n1C
InChIKey: OBUSGVGUBNMRSQ-YBFXNURJSA-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 307.35, ALogP 3.63, HBA 4, HBD 2, PSA 66.62, QED 0.57
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)c1cc(Cl)ccc1O
InChIKey: UILGZOPYAIEXTJ-ZUCBPKHASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.73, ALogP 3.46, HBA 4, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccccc1Br
InChIKey: UXAVEGZAUVEVFY-OEAKJJBVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.28, ALogP 4.65, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccccc1Cl
InChIKey: AZLNGQGXOPSNFW-NHDPSOOVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.79, ALogP 4.18, HBA 6, HBD 1, PSA 106.97, QED 0.36
Compound (SMILES): Cc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)o1
InChIKey: GCAHYSLVENLHEM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.44, ALogP 3.89, HBA 4, HBD 0, PSA 31.98, QED 0.68
Compound (SMILES): C=C(C)CNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: NHGOPUUUGHBRSD-LDADJPATSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.45, ALogP 1.9, HBA 4, HBD 2, PSA 48.89, QED 0.38
Compound (SMILES): Cc1csc(N/N=C\c2cccnc2)n1
InChIKey: YPGIPIUERQQZJE-SDQBBNPISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 218.29, ALogP 2.29, HBA 5, HBD 1, PSA 50.17, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1ccccc1[N+](=O)[O-]
InChIKey: GBUMCARXCBFGJJ-VGOFMYFVSA-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 354.19, ALogP 3.18, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/c2ccc(C)o2)c1
InChIKey: UOINCVLWYNHVCT-CXUHLZMHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.37, ALogP 3.33, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cc1ccn(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n1
InChIKey: DEDZKERIPTWHNE-VGOFMYFVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  7065 nM (pChEMBL 5.151000022888184)
Descriptors: MW 303.28, ALogP 0.96, HBA 7, HBD 2, PSA 122.65, QED 0.48
Compound (SMILES): C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QCUJIDNOWTUNML-SFQUDFHCSA-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 361.36, ALogP 0.39, HBA 6, HBD 1, PSA 125.22, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2C1c1cccc(OC)c1
InChIKey: HAVMUTBUJTZUNH-SFQUDFHCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 2.4, HBA 8, HBD 0, PSA 83.03, QED 0.59
Compound (SMILES): C/C(=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1)c1ccco1
InChIKey: HLNBXZMBXXJDFE-PXNMLYILSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.24, ALogP 3.65, HBA 5, HBD 2, PSA 83.28, QED 0.54
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: KQGQCIDNQUHGHZ-GZTJUZNOSA-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 253.31, ALogP 2.41, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)C/C(=N\NC(=O)c2ccccc2O)CC1
InChIKey: MTJYKJBXBNDMKU-PDGQHHTCSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 2.54, HBA 5, HBD 2, PSA 87.99, QED 0.66
Compound (SMILES): C/C=C/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: URMFIPFOCJMAIQ-SLCPPWGYSA-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 288.33, ALogP 3.69, HBA 6, HBD 1, PSA 80.42, QED 0.52
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: PAQCWWPXFSYIBN-WSDLNYQXSA-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 417.85, ALogP 3.45, HBA 6, HBD 2, PSA 116.94, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1c(O)nc2ccccc2c1O
InChIKey: ADDZLKKZKXLNRZ-VCHYOVAHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 307.31, ALogP 2.41, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): COCC/N=C1/Sc2nc3c(C)cccc3cc2CN1Cc1ccco1
InChIKey: FIUFLAMLZBCURL-QZQOTICOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.47, ALogP 4.25, HBA 5, HBD 0, PSA 50.86, QED 0.63
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C\c2ccco2)nc2ccccc21
InChIKey: PPHVBWSUSWHLMJ-PJOPPIIISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.44, ALogP 3.56, HBA 6, HBD 1, PSA 72.42, QED 0.4
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(C(C)C)cc2)cc1
InChIKey: RNQAPTVYVQVTDO-PXLXIMEGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.51, ALogP 4.72, HBA 3, HBD 2, PSA 45.65, QED 0.45
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1COc1ccc(C(=O)OCC(C)C)cc1
InChIKey: ZRNDMDNQAOESII-QDTIIGTASA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7277 nM (pChEMBL 5.139999866485596)
Descriptors: MW 508.53, ALogP 3.97, HBA 9, HBD 4, PSA 146.91, QED 0.14
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: ZLHIBKOWMNNATL-UDWIEESQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.4, ALogP 3.81, HBA 5, HBD 2, PSA 70.89, QED 0.44
Compound (SMILES): COc1ccc(/C=N/c2c(-c3ccc(OC)cc3)nc3n2CCS3)cc1
InChIKey: YMPZQZIFBHBCIN-FYJGNVAPSA-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 365.46, ALogP 4.42, HBA 6, HBD 0, PSA 48.64, QED 0.63
Compound (SMILES): Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: WBRNYUCRCLWKMP-NDENLUEZSA-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 415.47, ALogP 3.56, HBA 6, HBD 1, PSA 76.6, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: FDSVZRYZFRNRCH-HYARGMPZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.53, ALogP 3.29, HBA 8, HBD 1, PSA 145.04, QED 0.22
Compound (SMILES): COc1ccccc1/C=N\Nc1cc(C)nc(-n2nc(C)cc2C)n1
InChIKey: JKJLHGBOKWUCPK-ODLFYWEKSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.4, ALogP 3.04, HBA 7, HBD 1, PSA 77.22, QED 0.57
Compound (SMILES): CCc1nnc(N/N=C/c2cc(Br)c(O)cc2O)n1N
InChIKey: LYZYLQZJMFJEET-LHHJGKSTSA-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 341.17, ALogP 1.17, HBA 8, HBD 4, PSA 121.58, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)c(O)c1
InChIKey: SWHBSYCKEVBSRH-WOJGMQOQSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 315.37, ALogP 2.9, HBA 5, HBD 2, PSA 78.07, QED 0.63
Compound (SMILES): O=C(N/N=C\C=C\c1ccco1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: BZJYTIGGFLSTDM-ZTQUWTGOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.39, ALogP 4.25, HBA 4, HBD 2, PSA 83.28, QED 0.41
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OTILIJDPGGEYDH-BMRADRMJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.87, ALogP 4.8, HBA 4, HBD 2, PSA 66.99, QED 0.59
Compound (SMILES): C/C(CC(c1ccccc1)c1c(O)oc2ccccc2c1=O)=N\NC(N)=S
InChIKey: XHLDAIZLKVYAIV-WSDLNYQXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.46, ALogP 3.23, HBA 5, HBD 3, PSA 100.85, QED 0.36
Compound (SMILES): C=CCS/C(N)=N\N=C\c1c(O)ccc2ccccc12
InChIKey: IXIGRVITDDGCKN-LICLKQGHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.37, ALogP 3.11, HBA 4, HBD 2, PSA 70.97, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1
InChIKey: UVNZJEQDUULYRU-QGOAFFKASA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.35, ALogP 2.15, HBA 6, HBD 0, PSA 74.87, QED 0.49
Compound (SMILES): C/C(=N\OCC(=O)N/N=C/c1ccccc1O)c1cccs1
InChIKey: CUIDBMJCPYRULP-QHWSFBBFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.37, ALogP 2.34, HBA 6, HBD 2, PSA 83.28, QED 0.63
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/Nc1nc2ccccc2[nH]1
InChIKey: VPAZIWAOGWZELX-CGZFJWOTSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.21, ALogP 4.4, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): O=C(CCl)/N=c1\sccn1Cc1ccc(Cl)cc1Cl
InChIKey: OYYOBWASUAPCJB-VBKFSLOCSA-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 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.64, ALogP 3.57, HBA 3, HBD 0, PSA 34.36, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)c1ccc(O)cc1O
InChIKey: LATNRSHVFJEECA-VXLYETTFSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.35, ALogP 2.06, HBA 7, HBD 4, PSA 119.97, QED 0.42
Compound (SMILES): O=C(N/N=C/C1C(=O)NC(=S)N(c2ccccc2)C1=O)c1cc(Br)c(O)c(Br)c1
InChIKey: QNJLPGAFPHKGCU-ODCIPOBUSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 540.19, ALogP 2.7, HBA 6, HBD 3, PSA 111.1, QED 0.24
Compound (SMILES): COC(=O)c1ccccc1/N=C/C1=C(O)c2c(C)nn(-c3ccccn3)c2CC1
InChIKey: AKXYNCIRZOXPTK-ZMOGYAJESA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 388.43, ALogP 3.98, HBA 7, HBD 1, PSA 89.6, QED 0.54
Compound (SMILES): COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O
InChIKey: JMVHIGRVULAARF-GIJQJNRQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.34, ALogP 2.44, HBA 8, HBD 2, PSA 96.93, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccccn1
InChIKey: GMKYOCDOZCEJTE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.31, ALogP 1.76, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): COc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1O
InChIKey: GLHRGFNPPIFDJH-RQZCQDPDSA-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 345.38, ALogP 2.42, HBA 5, HBD 4, PSA 103.18, QED 0.37
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)s1
InChIKey: RKXWGCSSPMNCBL-MFKUBSTISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.52, ALogP 5.3, HBA 5, HBD 1, PSA 63.58, QED 0.34
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: LIZIAUWUIXBYPN-VCHYOVAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.3, ALogP 2.84, HBA 4, HBD 2, PSA 100.39, QED 0.44
Compound (SMILES): COc1ccc(-c2cnnc(N/N=C/C=C/c3ccco3)n2)cc1
InChIKey: CLRCWDRZADZNRA-MLBXATLCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.34, ALogP 3.25, HBA 7, HBD 1, PSA 85.43, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1cncc(Br)c1
InChIKey: LMIMLMMOZBGBJH-PGGKNCGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.26, ALogP 3.56, HBA 7, HBD 1, PSA 99.11, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N/N=C/C(Br)=C/c2ccccc2)cc1
InChIKey: XHTVKVGNIDHJQF-CTGWRUSHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.22, ALogP 3.85, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)c3ccccc3O)c(Cl)nc2c1
InChIKey: XFQOMECFUAGLSZ-KEBDBYFISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: KVQFATWUVCEUNI-YDZHTSKRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.27, ALogP 5.02, HBA 4, HBD 1, PSA 67.49, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)cc1
InChIKey: KSYSUSBXTGLVJT-VIZOYTHASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.73, ALogP 2.15, HBA 4, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): O=S(=O)(N/N=C/c1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIKey: HGSHMUAECVJGGR-YCPBAFNGSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 494.35, ALogP 5.37, HBA 5, HBD 1, PSA 71.42, QED 0.37
Compound (SMILES): O=C(O)CC1SC(N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)=NC1=O
InChIKey: PFSZAHLIDIQZSD-CNHKJKLMSA-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 422.81, ALogP 2.9, HBA 8, HBD 2, PSA 147.4, QED 0.41
Compound (SMILES): CCOc1cccc(/C=N/c2cc(C)cc(C)c2O)c1O
InChIKey: XLNMAUXMYJSXSS-VCHYOVAHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.34, ALogP 3.86, HBA 4, HBD 2, PSA 62.05, QED 0.84
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WXIKHXMAYWQWFH-SILNSSARSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.85, ALogP 3.41, HBA 6, HBD 1, PSA 84.83, QED 0.38
Compound (SMILES): CCCCCCCC(=O)N/N=C(\C)c1ccc(O)cc1O
InChIKey: JSISUOJMNNBRHL-SFQUDFHCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.38, ALogP 3.3, HBA 4, HBD 3, PSA 81.92, QED 0.39
Compound (SMILES): COc1ccccc1-c1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n1C1CCCCC1
InChIKey: YZISOFFACICCDS-QOCHGBHMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 52240 nM (pChEMBL 4.28000020980835)
Descriptors: MW 486.6, ALogP 5.92, HBA 8, HBD 2, PSA 112.64, QED 0.19
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2sccc2C)cc1
InChIKey: HDJBACDAFGUXRA-OQLLNIDSSA-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 290.41, ALogP 3.54, HBA 4, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): COC(=O)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(OC)cc1
InChIKey: IMXQQZVKMTUBGA-LFIBNONCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.33, ALogP 2.96, HBA 7, HBD 1, PSA 107.77, QED 0.27
Compound (SMILES): Clc1cccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)c1
InChIKey: UGWWOMGMROCAAK-LHLOQNFPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.85, ALogP 5.28, HBA 3, HBD 2, PSA 53.07, QED 0.38
Compound (SMILES): Clc1cccc(N/N=C/c2ccncc2)c1
InChIKey: XUFFHMYGXVOKDB-OQLLNIDSSA-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 231.69, ALogP 3.18, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): C/C(CCC(C)C)=N\Nc1cc(C)c2ccccc2n1
InChIKey: YTVPVQHZVIBDFM-XMHGGMMESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.39, ALogP 4.77, HBA 3, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)O/N=C2\C(=O)N(C)c3ccccc32)c1
InChIKey: IJHNNYZJAPTFPJ-SDXDJHTJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.31, ALogP 2.53, HBA 4, HBD 0, PSA 58.97, QED 0.63
Compound (SMILES): COc1ccccc1NCc1nnc(SCC(=O)N/N=C/c2ccco2)n1-c1ccc(Cl)cc1Cl
InChIKey: GDAWJRIWVGGPFC-KKMKTNMSSA-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 531.43, ALogP 5.03, HBA 9, HBD 2, PSA 106.57, QED 0.17
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)c1cccnc1
InChIKey: CTXDMWBPCBADRF-JTWRYOSZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.25, ALogP 2.1, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(CO)nc1
InChIKey: HQJNJFVJKALQGS-KEBDBYFISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.34, ALogP 2.2, HBA 5, HBD 3, PSA 94.81, QED 0.51