lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSC1=NCCS1)NCc1ccco1
InChIKey: KQXXFURALBXSME-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 256.35, ALogP 1.73, HBA 5, HBD 1, PSA 54.6, QED 0.89
Compound (SMILES): CCOC(=O)CN=C(S)N(Cc1ccc(C)cc1)Cc1ccc(C)o1
InChIKey: OAVMNHADZLMISJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.48, ALogP 3.75, HBA 4, HBD 1, PSA 55.04, QED 0.35
Compound (SMILES): CCCCSc1c(O)nc2cc3c(cc2c1C)OCO3
InChIKey: KINIFUNCIUQZIE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.37, ALogP 3.87, HBA 5, HBD 1, PSA 51.58, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: XEUBUOACZBZLEP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.31, ALogP 3.43, HBA 3, HBD 3, PSA 87.66, QED 0.79
Compound (SMILES): O=C(O)CC1(CC(=O)NCc2ccncc2)CCCCC1
InChIKey: WEPDJJVYPSJSOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.36, ALogP 2.51, HBA 3, HBD 2, PSA 79.29, QED 0.84
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1
InChIKey: WUVNSGFOXOQEJT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.54, ALogP 4.07, HBA 6, HBD 1, PSA 77.63, QED 0.37
Compound (SMILES): Cc1cc(C)c2nc(C(F)(F)F)nc(N3CC(C)OC(C)C3)c2c1
InChIKey: PBEOFIDUOHTEBE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.36, ALogP 3.88, HBA 4, HBD 0, PSA 38.25, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C2/C(=O)Nc3ccccc32)C1=O
InChIKey: JVBFYIXBOLXBJC-MDZDMXLPSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  13700 nM (pChEMBL 4.86299991607666)
Descriptors: MW 304.28, ALogP 1.13, HBA 5, HBD 2, PSA 103.78, QED 0.79
Compound (SMILES): Cc1ccc(NC2=NCC(=O)N2C2CCCC2)c(C)c1.Cl
InChIKey: LPOCDSBDAOAAKD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 271.36, ALogP 2.86, HBA 3, HBD 1, PSA 44.7, QED 0.9
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCC1=CCCCC1)C1CCCCC1
InChIKey: QDWOCYKQFPDVOI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.51, ALogP 2.59, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): COc1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIKey: MSMGILWIFGCKCS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.47, ALogP 4.74, HBA 4, HBD 1, PSA 39.72, QED 0.58
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2C(C)(C)C)cc1
InChIKey: UDVFPPBBAPBWSY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.92, ALogP 5.43, HBA 6, HBD 1, PSA 85.84, QED 0.46
Compound (SMILES): CC1CC2=C(N=C(S)NC2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1
InChIKey: FFYCJYXISQRSOH-FOWTUZBSSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.48, ALogP 5.66, HBA 2, HBD 2, PSA 24.39, QED 0.64
Compound (SMILES): CC(NC1CCCC1)c1ccccc1
InChIKey: QAWCRVLOFPHFRM-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 189.3, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CCCCC1CC(C)(C(=O)CSc2nc3ccccc3s2)OC1=O
InChIKey: DZROIWKYGJUEFH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.5, ALogP 4.47, HBA 6, HBD 0, PSA 56.26, QED 0.54
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)CCC2CCCC2)C1C
InChIKey: KNDXPYAQLTUWSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 309.45, ALogP 3.44, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): COCCOc1cc(Nc2nnc(C(F)(F)F)s2)c(Cl)cc1Cl
InChIKey: ZZVOSYKNKUABTR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.2, ALogP 4.63, HBA 6, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CCC(=O)NCCc1nc2cc(NC(=O)c3cccs3)ccc2n1C
InChIKey: YGDWGOIMLWZHMG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.45, ALogP 2.96, HBA 5, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1OC
InChIKey: SDDPIFDUJZENCD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.34, ALogP 4.01, HBA 5, HBD 1, PSA 77.77, QED 0.65
Compound (SMILES): CNc1cc([N+](=O)[O-])ccc1OCc1ccccc1
InChIKey: MJKAVVPKNPVVOV-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.28, ALogP 3.22, HBA 4, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): Nc1ccc2[nH]c(-c3cccc(-c4nc5cc(N)ccc5[nH]4)c3)nc2c1
InChIKey: AQEJANNNADGRSY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.39, ALogP 3.94, HBA 4, HBD 4, PSA 109.4, QED 0.36
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(C)nc1[N+](=O)[O-]
InChIKey: ZLJBJIUZASOJCK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.77, ALogP 3.29, HBA 6, HBD 1, PSA 103.59, QED 0.62
Compound (SMILES): CC(c1ccccc1)N1CCn2c(nc3cc(NS(C)(=O)=O)ccc32)C1
InChIKey: GLKOCNVIMGSYIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.48, ALogP 2.98, HBA 5, HBD 1, PSA 67.23, QED 0.77
Compound (SMILES): Cc1cccc(CC(C)NC(=O)c2cc(COc3ccc(C)c(C)c3)on2)n1
InChIKey: CPDWNVLCOUFWCS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.46, ALogP 3.93, HBA 5, HBD 1, PSA 77.25, QED 0.67
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: YRSVHNYEYJHLRP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.4, ALogP 4.45, HBA 7, HBD 0, PSA 54.9, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(NCc2ccccc2)o1
InChIKey: GUOXOKUUNZYKBZ-VAWYXSNFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.38, ALogP 4.34, HBA 5, HBD 1, PSA 71.08, QED 0.73
Compound (SMILES): CC(C)CC(NS(=O)(=O)c1ccc2nc(O)c(O)nc2c1)C(=O)O
InChIKey: NXESQNUJANVCGE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.37, ALogP 0.82, HBA 7, HBD 4, PSA 149.71, QED 0.59
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(O)nc2c1
InChIKey: DYBUCRPSTHVHJY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.45, ALogP 4.75, HBA 5, HBD 1, PSA 66.57, QED 0.54
Compound (SMILES): O=[N+]([O-])c1c(O)nc(/C=C\c2cccc(Cl)c2)nc1O
InChIKey: RFNIDZBAUPURJR-PLNGDYQASA-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 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 293.67, ALogP 2.62, HBA 6, HBD 2, PSA 109.38, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(O)n3C3CCCCC3)o2)cc1
InChIKey: OCLBVUCPJACMCY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.44, ALogP 3.74, HBA 10, HBD 1, PSA 133, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)OCc2cc(=O)n3nc(-c4cccs4)sc3n2)c1
InChIKey: MUAYDAIGMDRFQQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.45, ALogP 3.54, HBA 8, HBD 0, PSA 73.56, QED 0.5
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)c(C[N+](C)(C)[O-])c1
InChIKey: JLMGNCQHXBKNML-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.42, ALogP 4.18, HBA 2, HBD 1, PSA 43.29, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: YQVMCXMTQMMWMA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.87, ALogP 3.52, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Br.Clc1ccc2nc(CN3CCCCCC3)cn2c1
InChIKey: AKURXLROEIQQCA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.77, ALogP 3.36, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1
InChIKey: GHCFJLHOZBVCHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 291.38, ALogP 1.82, HBA 4, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): Cc1cc(OCC(=O)N2CCc3ccccc3C2)c(C)cc1Br
InChIKey: KCKJOQFYTVGGOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.28, ALogP 4.03, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1ccc2c(C)c(C(=O)NCC(c3ccc(Cl)cc3)N3CCOCC3)oc2c1
InChIKey: WSXWQVYSQDZXNK-UHFFFAOYSA-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 412.92, ALogP 4.51, HBA 4, HBD 1, PSA 54.71, QED 0.67
Compound (SMILES): CC1CCc2ccc(F)cc2N1S(=O)(=O)c1cccs1
InChIKey: QJZJICCUBCDFGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.4, ALogP 3.42, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCN(CC)CCn1c(=N)n(CC(O)c2ccc(OC)c(OC)c2)c2ccccc21.Cl
InChIKey: MPCAZYMUTHTKLH-UHFFFAOYSA-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 412.53, ALogP 3.01, HBA 7, HBD 2, PSA 75.64, QED 0.54
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)c1cc(F)ccc1F
InChIKey: JQOFUYWSPOKUEZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.51, ALogP 3.4, HBA 5, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): COc1cc(O)c(C(=O)c2ccccc2)cc1O
InChIKey: NFJVELXCUBWAFL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.25, ALogP 2.34, HBA 4, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)CCCc2ccccc2)c1
InChIKey: ZKPOFKLJKCLAMP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.34, ALogP 3.96, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIKey: ZZJQDQMIHNEMLH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 407.52, ALogP 4.98, HBA 7, HBD 0, PSA 57.01, QED 0.32
Compound (SMILES): O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1ccco1
InChIKey: MFRVCPSFBTUKFT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 316.32, ALogP 4.11, HBA 5, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): COc1cc(OC)c(NC(=O)NCc2cccn2Cc2ccccc2)cc1Cl
InChIKey: RSHRSCMZBVCAAA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.88, ALogP 4.53, HBA 4, HBD 2, PSA 64.52, QED 0.61
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1
InChIKey: NOUHCOWSAORKNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.9, ALogP 4.82, HBA 7, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): Fc1ccccc1COc1ccc(C(=S)N2CCCC2)cc1
InChIKey: JFQIUEJMDJFBSH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.41, ALogP 4.18, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccncc1
InChIKey: AFKJTTSKRSZWLI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 389.48, ALogP 4.29, HBA 6, HBD 1, PSA 76.46, QED 0.29
Compound (SMILES): Cl.Cl.c1ccc(C(NCCNC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: YRQCDCNQANSUPB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.55, ALogP 5.74, HBA 2, HBD 2, PSA 24.06, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1Cl
InChIKey: CAGZVCPCHRRIAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.97, ALogP 3.9, HBA 7, HBD 1, PSA 88.54, QED 0.51
Compound (SMILES): CCCCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIKey: WEJGELKFGRHMBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.37, ALogP 2.2, HBA 5, HBD 1, PSA 81.16, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccco1)Oc1ccc(C(=S)N2CCOCC2)cc1
InChIKey: ZQRLRGJJVAIZDT-BQYQJAHWSA-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 343.4, ALogP 2.91, HBA 5, HBD 0, PSA 51.91, QED 0.37
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cncc(Br)c1
InChIKey: KPIQFMUOSWEVOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.67, ALogP 5.56, HBA 4, HBD 1, PSA 68.02, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1-n1ncc(C(=O)N2CCC(C)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: XFJVDUMSWIHLMB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.07, ALogP 5.82, HBA 5, HBD 0, PSA 67.67, QED 0.53
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCc1ccc(F)cc1
InChIKey: SEXWSPKTAVZREN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.31, ALogP 2.33, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: OCNRLXBEBVUSMS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.49, ALogP 3.54, HBA 3, HBD 0, PSA 28.48, QED 0.85
Compound (SMILES): Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12
InChIKey: YTPPDEUSISZRMO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 3298 nM (pChEMBL 5.480000019073486)
Descriptors: MW 316.15, ALogP 4.01, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): Cc1cc(C)cc(N2C(=O)C3CCCN3C2=S)c1
InChIKey: VINSAOHYIRMJGW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.36, ALogP 2.4, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(F)cc2)C1=S
InChIKey: DFAOJYNQKANGRY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.52, ALogP 3.22, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): CC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21.[I-]
InChIKey: JCZSVLFFRUHAFE-UHFFFAOYSA-M
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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 303.43, ALogP 4.38, HBA 1, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): N#Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1
InChIKey: KUXZCUPHIACNPS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 1.66, HBA 4, HBD 2, PSA 102.3, QED 0.8
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)NCCC1=CCCCC1
InChIKey: DHYQIKJQFFCKFX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.35, ALogP 1.65, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): CCCCn1c(NCCO)nc2ccccc21
InChIKey: DQRYCBUYLNZQGH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.31, ALogP 2.24, HBA 4, HBD 2, PSA 50.08, QED 0.8
Compound (SMILES): N#Cc1nc(COc2ccc(F)cc2)oc1N1CCCCC1
InChIKey: UTLVWJSMKNNXBA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 301.32, ALogP 3.25, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: PSPNTUAIJKUCIA-WXVAWEFUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.59, ALogP 4.72, HBA 5, HBD 3, PSA 96.47, QED 0.44
Compound (SMILES): CC(C)CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCN(C(C)C)CC1
InChIKey: QIKYNTDSVWJSKR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 400.39, ALogP 5.75, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1
InChIKey: PUHCJJGHTTZCHA-IBGZPJMESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.43, ALogP 2.83, HBA 6, HBD 2, PSA 95.12, QED 0.74
Compound (SMILES): COc1ccc(NC(=S)N2CCc3ccccc32)cc1OC
InChIKey: HVYNFUNWUJTEIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.41, ALogP 3.46, HBA 3, HBD 1, PSA 33.73, QED 0.88
Compound (SMILES): Cc1ccc(CNC(=O)Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc32)cc1
InChIKey: YRTSNBQYRXNOBN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.55, ALogP 4.53, HBA 5, HBD 2, PSA 76.02, QED 0.38
Compound (SMILES): Clc1ccccc1CN1CCN(CCCc2ccccc2)CC1
InChIKey: FBMFTEOUAOEHTL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.89, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC1(C)CC(=O)C(=NNc2cc3c(cc2[N+](=O)[O-])OCCO3)C(=O)C1
InChIKey: KHSHMLBXSUKIGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 347.33, ALogP 2.09, HBA 8, HBD 1, PSA 120.13, QED 0.66
Compound (SMILES): CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1
InChIKey: JNRLEMMIVRBKJE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.38, ALogP 3.41, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1OC
InChIKey: GWTCSIIIDONWJS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.33, ALogP 4.05, HBA 5, HBD 0, PSA 48.65, QED 0.71
Compound (SMILES): Nc1ncccc1OCc1ccc(Br)cc1
InChIKey: HNJBVHDXCIBNDV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.14, ALogP 3.01, HBA 3, HBD 1, PSA 48.14, QED 0.94
Compound (SMILES): CCOC(=O)COc1cc(N2C(=O)CSCC2=O)c(Cl)cc1Cl
InChIKey: XMCSJCZMJXHRNV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.23, ALogP 2.54, HBA 6, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(OC)cc3)s2)cc1
InChIKey: WEGBGFQXNMBMLL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.42, ALogP 4.68, HBA 4, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccncc2)ccc1Cl
InChIKey: SYSVMCQBDNAZCO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.86, ALogP 3.02, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=C1Nc2cccnc2Sc2ccccc21
InChIKey: FTMBGAIUQQPJDQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.28, ALogP 2.8, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1ccc(CCn2c(NN=C(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: MLKQZFQEJXQECB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.41, ALogP 1.48, HBA 8, HBD 2, PSA 106.3, QED 0.5
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(CC)c(C#N)c(=O)n12
InChIKey: QUNXGIQIYMOODQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.78, ALogP 2.14, HBA 8, HBD 0, PSA 102.28, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)Nc1nc2c(C)csc2c(=O)s1
InChIKey: LTTCVMLVZNEXIE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.41, ALogP 3.59, HBA 5, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Nc1nonc1OCCCCOc1nonc1N
InChIKey: PAYYMOBPWIAJPK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67561 nM (pChEMBL 4.170000076293945)
Descriptors: MW 256.22, ALogP -0.15, HBA 10, HBD 2, PSA 148.34, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1OCc1nnc(-c2ccccc2Br)o1
InChIKey: RTYYMLGXDPLOCG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.19, ALogP 3.18, HBA 5, HBD 1, PSA 91.24, QED 0.74
Compound (SMILES): Cl.O=C(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: FXEFDCJSFRWLIE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.34, ALogP 4.83, HBA 3, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCSCc2ccco2)cc1
InChIKey: RYOXXQWFVFPAAY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.02, ALogP 4.56, HBA 5, HBD 1, PSA 79.62, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1
InChIKey: UMLMTZHEKJSOAA-NRFANRHFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 506.56, ALogP 3.73, HBA 7, HBD 3, PSA 139.48, QED 0.34
Compound (SMILES): N#Cc1nc(-c2ccccc2Cl)oc1NCC1CCCO1
InChIKey: FAEDIVYJBHSBHR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.75, ALogP 3.46, HBA 5, HBD 1, PSA 71.08, QED 0.94
Compound (SMILES): O=C(NN/C=C1\C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21)c1ccncc1
InChIKey: XBGYSVRLNSZZLY-ATVHPVEESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.83, ALogP 2.59, HBA 6, HBD 2, PSA 104.29, QED 0.38
Compound (SMILES): CCCCCCC1CCC(C(=O)NC(C(=O)O)C(C)C)CC1
InChIKey: CWHOYXWRJCYYAT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 311.47, ALogP 3.99, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): Cc1ccc2oc(=O)n(Cc3ccccc3OC(C)C)c2c1
InChIKey: IBZQQADKAVUBCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.35, ALogP 3.74, HBA 4, HBD 0, PSA 44.37, QED 0.74
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: FOCXDNHATGXDNM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 317.37, ALogP 2.77, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1
InChIKey: UUTFINCUSAMQEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.44, ALogP 1.77, HBA 5, HBD 0, PSA 87.23, QED 0.7
Compound (SMILES): c1coc(CNC2C3CC4CC(C3)CC2C4)c1
InChIKey: DOXOAHBMIXAJAL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 231.34, ALogP 3.19, HBA 2, HBD 1, PSA 25.17, QED 0.86
Compound (SMILES): COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)ccc1O
InChIKey: WLDRXJHNTMBULD-KAMYIIQDSA-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 376.44, ALogP 4.76, HBA 5, HBD 2, PSA 75.21, QED 0.39