lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1
InChIKey: NNWNKVYDBMMJBS-LFIBNONCSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 318.33, ALogP 1.45, HBA 5, HBD 1, PSA 104.91, QED 0.39
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccco1
InChIKey: NYTPKMNDCPIZLZ-OVCLIPMQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.76, ALogP 3.36, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1OC
InChIKey: HZIULHQNUKYCRE-LFVJCYFKSA-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 390.44, ALogP 3.09, HBA 5, HBD 2, PSA 80.15, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIKey: FHCPIHMKNKIQEL-NTEUORMPSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 279.3, ALogP 2.84, HBA 5, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccc1O
InChIKey: JGNOXTYFIUFLGU-WOJGMQOQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.76, ALogP 3.13, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c(Br)c(Br)c1O
InChIKey: PSPQKTZZGQHGFK-DNTJNYDQSA-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 486.12, ALogP 3.46, HBA 6, HBD 2, PSA 89.38, QED 0.51
Compound (SMILES): CC(C)/C=N\NC(=O)CCCCC(=O)N/N=C/C(C)C
InChIKey: LHKXJLZOTKMAAL-CKOAPEAFSA-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 282.39, ALogP 2.06, HBA 4, HBD 2, PSA 82.92, QED 0.39
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])cc(OC)c1O
InChIKey: JWOPTCJECRDMQB-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.3, ALogP 2.76, HBA 7, HBD 2, PSA 106.22, QED 0.48
Compound (SMILES): CN1CCN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1
InChIKey: HDXLSHZNIRHIJG-SFQUDFHCSA-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 314.35, ALogP 2.44, HBA 6, HBD 0, PSA 75.12, QED 0.49
Compound (SMILES): Br.CCn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: DJIHSAWONHXOEF-BJFQDICYSA-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 450.56, ALogP 4.28, HBA 8, HBD 0, PSA 62.68, QED 0.44
Compound (SMILES): C/C(=N/NC(=O)c1cccc(N2CCCC2=O)c1)c1ccncc1
InChIKey: VUVLTVYWBXQASX-MOSHPQCFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.37, ALogP 2.36, HBA 4, HBD 1, PSA 74.66, QED 0.69
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N/c1ccc(OC)cc1
InChIKey: ATCDJYGJIQHRAN-QLJNEMMGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.45, ALogP 4.61, HBA 5, HBD 0, PSA 55.04, QED 0.73
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)NNc1nc2ccccc2s1
InChIKey: KFHRTGARSVGZGC-VAWYXSNFSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.39, ALogP 4, HBA 5, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): CCOC(=O)Cn1cc(/C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc21
InChIKey: CCXQFFWLELTHMZ-AUEPDCJTSA-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 391.43, ALogP 2.35, HBA 6, HBD 0, PSA 80.97, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1N/N=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: FOAIBQUMKOKOQF-NCELDCMTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.49, ALogP 2.23, HBA 7, HBD 2, PSA 123.47, QED 0.48
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)c1ccccc1
InChIKey: LOPVZRLCZIXWIQ-OEAKJJBVSA-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 419.39, ALogP 3.59, HBA 7, HBD 1, PSA 120.13, QED 0.21
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)cc1COC(C)=O
InChIKey: OCUZJZTUDNDWAJ-OKCVXOCRSA-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 481.55, ALogP 5.35, HBA 6, HBD 1, PSA 89.88, QED 0.22
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccccc1
InChIKey: BDPPMYZEYLKWLL-HYARGMPZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.45, ALogP 3.14, HBA 8, HBD 1, PSA 137.2, QED 0.24
Compound (SMILES): COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: WFIMDSKEXYQKAT-OVCLIPMQSA-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 = 2563.25 nM (pChEMBL 5.590000152587891)
Descriptors: MW 348.34, ALogP 1.75, HBA 7, HBD 2, PSA 122.93, QED 0.37
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/n1cnnc1
InChIKey: AHWSQQXCPSZAGS-FRKPEAEDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.02, HBA 5, HBD 1, PSA 63.3, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1
InChIKey: BNHRXRMOXOMIQJ-MYYYXRDXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.94, ALogP 4.3, HBA 5, HBD 2, PSA 96.86, QED 0.41
Compound (SMILES): COc1ccc(C(=O)/N=c2\sccn2C)cc1
InChIKey: SQDWSMPIRGBKQX-SEYXRHQNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.31, ALogP 1.84, HBA 4, HBD 0, PSA 43.59, QED 0.81
Compound (SMILES): COc1ccc(O)c(/C=N/CC(C)/N=C/c2cc(OC)ccc2O)c1
InChIKey: XXLFQUBZGNWHHK-HGEIODPWSA-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 342.4, ALogP 3.04, HBA 6, HBD 2, PSA 83.64, QED 0.76
Compound (SMILES): CCOC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(/O)c1ccccc1
InChIKey: JOOPMRGDBSHSEA-VKDKGKJGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.44, ALogP 4.06, HBA 8, HBD 1, PSA 98.18, QED 0.29
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1ccncc1
InChIKey: ZXTIPNIQHORKDA-YBEGLDIGSA-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 240.27, ALogP 1.63, HBA 4, HBD 1, PSA 67.24, QED 0.65
Compound (SMILES): CCOc1ccc(/N=c2\cc(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: ZIYZYJVBANACFA-YYDJUVGSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.44, ALogP 5.74, HBA 4, HBD 0, PSA 43.96, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N(C)c1ccccc1
InChIKey: KLUSYUDNDRLVCA-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.37, ALogP 3.36, HBA 5, HBD 1, PSA 53.65, QED 0.59
Compound (SMILES): Cn1c(N)c(C(=O)/C=C/c2ccccc2)c(=O)[nH]c1=O
InChIKey: AFFISXLBJAWJBH-BQYQJAHWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.28, ALogP 0.55, HBA 5, HBD 2, PSA 97.95, QED 0.63
Compound (SMILES): CC(/C=N/Nc1ccc2nncn2n1)=C\c1ccccc1
InChIKey: FHSHFEHQQNGWFW-JXTNESPGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.32, ALogP 2.63, HBA 6, HBD 1, PSA 67.47, QED 0.59
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cn1
InChIKey: MBTVWUYRVPSNKS-VXLYETTFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.73, ALogP 4.34, HBA 3, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2C)n(C)c1=O
InChIKey: FLUDJXMTDHADFD-VGOFMYFVSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.36, ALogP 0.48, HBA 9, HBD 1, PSA 86.21, QED 0.56
Compound (SMILES): CCO/C(O)=C/C1=NC(C)(C)Cc2cc(OC)c(O)cc21
InChIKey: YMPLREOEWZFEDM-OVCLIPMQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.35, ALogP 2.96, HBA 5, HBD 2, PSA 71.28, QED 0.84
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: HAULLHNCCZHJRI-RDRPBHBLSA-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 467.53, ALogP 4.18, HBA 5, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): CC(/C=C/c1ccco1)=N/NC(=O)c1ccc(C)nc1
InChIKey: REFVFKIXXJVUID-LSLGJYKGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.3, ALogP 2.8, HBA 4, HBD 1, PSA 67.49, QED 0.69
Compound (SMILES): COc1ccc(OC)c2c1s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C
InChIKey: GDEOVZOGQUWNTL-DQRAZIAOSA-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 425.47, ALogP 2.65, HBA 7, HBD 0, PSA 90.2, QED 0.6
Compound (SMILES): NC(=O)c1cc2ccc(O)cc2o/c1=N\c1ccccc1
InChIKey: HWFCJTQLOXHQHQ-VLGSPTGOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.28, ALogP 2.47, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CNC(=O)CCc2ccccc2)c(OC)c1
InChIKey: KBXOOHSQBVKUFM-HZHRSRAPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.45, ALogP 2.29, HBA 5, HBD 2, PSA 89.02, QED 0.51
Compound (SMILES): CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: VOWZRFDMRWYYRB-GZTJUZNOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.4, ALogP 1.83, HBA 5, HBD 1, PSA 74.13, QED 0.69
Compound (SMILES): C/C(=N\OCc1ccc(C#N)cc1)c1cc2ccccc2o1
InChIKey: IJKHGSOTAOYVTL-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.32, ALogP 4.25, HBA 4, HBD 0, PSA 58.52, QED 0.53
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2cc(C)n(-c3ccccc3)c2C)n1
InChIKey: GEPJGKKELCVHTF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.38, ALogP 3.34, HBA 6, HBD 2, PSA 75.33, QED 0.57
Compound (SMILES): CC12CCC(C(=O)N/N=C/c3ccc(O)cc3)(OC1=O)C2(C)C
InChIKey: ZFJAJJMVEFGBKX-VCHYOVAHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 99 nM (pChEMBL 7)
Descriptors: MW 316.36, ALogP 1.96, HBA 5, HBD 2, PSA 87.99, QED 0.51
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: ADXFRNKHMYIVPJ-OMCISZLKSA-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 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C)sc1/N=C/C1C(=O)NC(=S)NC1=O
InChIKey: BTPSGMALYXWLKB-LHHJGKSTSA-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 339.4, ALogP 1.08, HBA 7, HBD 2, PSA 96.86, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIKey: QGCZBHATUMZYPQ-ROHHWKQTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.44, ALogP 3.07, HBA 7, HBD 2, PSA 107.48, QED 0.33
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccncc2)o1
InChIKey: HLGXKPPXYGDJCF-YDZHTSKRSA-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 371.4, ALogP 3.6, HBA 6, HBD 1, PSA 85.31, QED 0.43
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1ccccc1[N+](=O)[O-]
InChIKey: IOXVSYFXFZFEHV-AETJLUGGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.31, ALogP 4.1, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)Cc1cccn1C)c1ccco1
InChIKey: KNJHNFQASHYEDJ-GXDHUFHOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.28, ALogP 1.7, HBA 4, HBD 1, PSA 59.53, QED 0.66
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C/c1ccco1
InChIKey: WAQFGGASBODNBJ-VZUCSPMQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.22, ALogP -0.15, HBA 5, HBD 2, PSA 96.06, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2sccc2C)cn1
InChIKey: RAOFYCVFKQOOOJ-NVNXTCNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.33, ALogP 2.52, HBA 4, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): CCOc1ccc2nc3c(cc2c1)CN(CCOC)/C(=N\CCOC)S3
InChIKey: KXFHBLWHCXQIAD-FMQUCBEESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.49, ALogP 3.19, HBA 6, HBD 0, PSA 56.18, QED 0.66
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1
InChIKey: ALJKTYDBOJYIPS-PNHLSOANSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.53, ALogP 4.25, HBA 6, HBD 1, PSA 83.89, QED 0.59
Compound (SMILES): CCCN(CCC)c1ccc(/C=N/NC(=O)CN2CCOCC2)cc1
InChIKey: JBYLMZZDRYJZFO-HMMYKYKNSA-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 346.48, ALogP 2.1, HBA 5, HBD 1, PSA 57.17, QED 0.55
Compound (SMILES): C/C(CC(=O)Nc1ccc2ccccc2c1)=N\NC(=O)c1cnccn1
InChIKey: HZVJOLORYIKHFI-YDZHTSKRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.38, ALogP 2.76, HBA 5, HBD 2, PSA 96.34, QED 0.55
Compound (SMILES): OCCN(/C=N/c1nc(-c2ccc(Br)cc2)cs1)CCO
InChIKey: LDMLXNSXCQRBCO-MHWRWJLKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.27, ALogP 2.52, HBA 5, HBD 2, PSA 68.95, QED 0.58
Compound (SMILES): Cc1cc(/N=C/c2c(O)ccc3ccccc23)no1
InChIKey: JKZPOYLJMODXNX-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.27, ALogP 3.59, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(C#N)cc1
InChIKey: LPHMWSRMODQYIJ-KGENOOAVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.44, ALogP 2.99, HBA 3, HBD 2, PSA 60.21, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1
InChIKey: XSROXZMCHIDGKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.41, ALogP 2.58, HBA 7, HBD 1, PSA 59.2, QED 0.59
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: BYBFFADTDWEVTC-MBTHVWNTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.52, ALogP 3.04, HBA 8, HBD 4, PSA 117.86, QED 0.23
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc2[nH]cnc2c1
InChIKey: YKSFCVIDRJQENA-QGMBQPNBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.29, ALogP 2.24, HBA 5, HBD 2, PSA 113.28, QED 0.44
Compound (SMILES): CCCNC(=O)C(=O)N/N=C/c1cccs1
InChIKey: YZWYRJZWJHXAJM-KPKJPENVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.3, ALogP 0.72, HBA 4, HBD 2, PSA 70.56, QED 0.46
Compound (SMILES): CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccccc2OC)cc1
InChIKey: DPEZIXRBRKFPDQ-HIXSDJFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.45, ALogP 4.03, HBA 5, HBD 2, PSA 79.79, QED 0.4
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIKey: SEHATWUVXASDQI-BZJDRLCUSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 408.46, ALogP 4.05, HBA 7, HBD 2, PSA 102.76, QED 0.21
Compound (SMILES): Cc1cc(C)n(/N=C/c2cccc([N+](=O)[O-])c2)c(=O)c1
InChIKey: HIWOOZPTDUQGQM-OQLLNIDSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.28, ALogP 2.26, HBA 5, HBD 0, PSA 77.5, QED 0.49
Compound (SMILES): O=C(N/N=C/c1nn(-c2ccccc2)cc1-c1ccc(Cl)cc1)c1ccncc1
InChIKey: KVOVNMYCAHBJSC-AFUMVMLFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.86, ALogP 4.35, HBA 5, HBD 1, PSA 72.17, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(N2CCOCC2)cc1
InChIKey: JBCVYOSTYNCPLN-PXLXIMEGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.43, ALogP 2.2, HBA 6, HBD 1, PSA 72.39, QED 0.65
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCC(=O)N/N=C/c1cc(Cl)ccc1O
InChIKey: KQDWQPDCUCOLPB-FSJBWODESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.94, ALogP 3.64, HBA 8, HBD 2, PSA 101.63, QED 0.21
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)cc1
InChIKey: JOBNPYGSYSOBAN-UPXQHGRYSA-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 400.44, ALogP 3.01, HBA 5, HBD 2, PSA 92.68, QED 0.36
Compound (SMILES): COc1cccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(C(=O)O)cc3)oc12
InChIKey: BUOBSGZMXVBHPP-LVWGJNHUSA-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 418.41, ALogP 3.9, HBA 6, HBD 2, PSA 114.27, QED 0.49
Compound (SMILES): CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1
InChIKey: NEHWVBYOCFASRX-OQLLNIDSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.39, ALogP 1.83, HBA 5, HBD 1, PSA 76.35, QED 0.68
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1cccnc1
InChIKey: YEOJTPXDJXAHEL-FZSIALSZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 248.68, ALogP 1.55, HBA 6, HBD 2, PSA 89.08, QED 0.49
Compound (SMILES): S=C(N/N=C/c1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl
InChIKey: QCNCDWOHSXVJGS-QGMBQPNBSA-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 358.68, ALogP 4.97, HBA 2, HBD 2, PSA 36.42, QED 0.46
Compound (SMILES): CCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N
InChIKey: IBYJBZRJIOVISA-MKMNVTDBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.35, ALogP 0.62, HBA 10, HBD 2, PSA 137.11, QED 0.52
Compound (SMILES): CN(C)c1cc(N/N=C/c2ccccc2C(F)(F)F)nc(N(C)C)n1
InChIKey: PFHDJRVYRVNQFX-KEBDBYFISA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 352.36, ALogP 3.07, HBA 6, HBD 1, PSA 56.65, QED 0.66
Compound (SMILES): COc1cc(/C=N/N2CCOCC2)ccc1OCc1ccc(Cl)cc1
InChIKey: SYIHSJNRNLSMPT-FYJGNVAPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.84, ALogP 3.59, HBA 5, HBD 0, PSA 43.29, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cccc(/N=C/C2=C(O)c3ccccc3CC2)c1
InChIKey: VUDZGEQJDDSEHB-WOJGMQOQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 4.21, HBA 4, HBD 1, PSA 75.73, QED 0.52
Compound (SMILES): CCCOc1c(Br)cc(/C=N/O)cc1OC
InChIKey: SCTSKSMXYFYWOO-NTUHNPAUSA-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 288.14, ALogP 3.05, HBA 4, HBD 1, PSA 51.05, QED 0.51
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2cccc(Br)c2)C1
InChIKey: VFDAMTYHVVSZJZ-CVKSISIWSA-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 530.42, ALogP 4.21, HBA 6, HBD 1, PSA 108.15, QED 0.31
Compound (SMILES): Cc1ccc2nc(NCCCN3CCOCC3)c(/C=N/CCCN3CCOCC3)c(=O)n2c1
InChIKey: YPTXWZJIXUVQNH-XIEYBQDHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.59, ALogP 1.28, HBA 9, HBD 1, PSA 83.7, QED 0.43
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1)=N\NC(=O)C(=O)NCCO
InChIKey: DVSWWQYOWJGFAP-GIJQJNRQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.77, ALogP 0.27, HBA 5, HBD 4, PSA 119.89, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N/N=C(/CCC(=O)O)c2ccccc2)cc1
InChIKey: DTRGFOORYKHKSC-IMZMSDMLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.44, ALogP 2.21, HBA 5, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: TXEZHJDNVOQQDW-CXUHLZMHSA-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 330.44, ALogP 3.4, HBA 7, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): CC1CCc2c(sc(/N=C/N(C)C)c2C#N)C1
InChIKey: PPICRHSXYDQYOJ-OVCLIPMQSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 247.37, ALogP 2.97, HBA 3, HBD 0, PSA 39.39, QED 0.6
Compound (SMILES): N#Cc1c(/N=C/c2cccnc2)sc2c1CCCC2
InChIKey: SXTCDCHIBZVZPL-VCHYOVAHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.36, ALogP 3.64, HBA 4, HBD 0, PSA 49.04, QED 0.78
Compound (SMILES): COc1ccccc1N/N=C1\COC(C)(C)CC1=O
InChIKey: PKOLYRAASKBVEU-LFIBNONCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.31, ALogP 2.23, HBA 5, HBD 1, PSA 59.92, QED 0.85
Compound (SMILES): CO/C(O)=C1/C(C)=NC(=S)NC1c1ccc(OC(=O)c2ccco2)cc1
InChIKey: YYIBAMLKEKEKTB-VKAVYKQESA-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 372.4, ALogP 3.3, HBA 6, HBD 2, PSA 93.29, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc(C)cc(O)n1)C1CC1
InChIKey: KMYMCJIUHIGRCC-NTUHNPAUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.25, ALogP 1.69, HBA 5, HBD 2, PSA 70.4, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1
InChIKey: XVCGAQSERUNXEO-YDZHTSKRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.9, ALogP 5.02, HBA 5, HBD 1, PSA 59.28, QED 0.37
Compound (SMILES): COc1cc(/C=N/NC(=O)C2COc3ccccc3O2)ccc1O
InChIKey: PDARJWADCUZXJW-GIJQJNRQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.32, ALogP 1.69, HBA 6, HBD 2, PSA 89.38, QED 0.66
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1ccco1
InChIKey: WGZYMAVQZOPSBA-LUZURFALSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 30 mins by fluorimetric analysis
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 224.26, ALogP 3.73, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C/c2ccc(OC)cc2OC)cc1
InChIKey: YBNTWDBLEYOKEG-KGENOOAVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.44, ALogP 3.31, HBA 5, HBD 1, PSA 63.16, QED 0.58
Compound (SMILES): COc1ccc(-c2nn(CCC(=O)O)cc2/C=N/NC(N)=S)cc1
InChIKey: WXJPYRRKVHGYPT-CAOOACKPSA-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 347.4, ALogP 1.2, HBA 6, HBD 3, PSA 114.76, QED 0.39
Compound (SMILES): CSc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: VSPYOMHNIGPCBZ-KGENOOAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.93, ALogP 4.21, HBA 4, HBD 0, PSA 18.84, QED 0.59
Compound (SMILES): Oc1nc(N/N=C\c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: WKFVLJNBVDIFND-IUXPMGMMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.3, ALogP 2.51, HBA 7, HBD 2, PSA 88.86, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1-c1ccccc1)c1ccccn1
InChIKey: VKABLMHTJPKPGN-XQNSMLJCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.4, ALogP 3.67, HBA 4, HBD 1, PSA 63.58, QED 0.55