lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)O.Clc1cccc2c1Sc1ccccc1CC2N1CCNCC1
InChIKey: PIXKHLDYIGLDII-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.88, ALogP 3.99, HBA 3, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COCCN1Cc2cc(O)n3c(nc4ccccc43)c2C1=N
InChIKey: SXXRMQYCLUTFPO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 1.98, HBA 5, HBD 2, PSA 73.85, QED 0.77
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCO)C(C)=C1
InChIKey: PQQFDUFBMANPCM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.44, ALogP 2.24, HBA 5, HBD 1, PSA 43.78, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(S)n3C)cc2c1C
InChIKey: WMEAOFQKCCTHIO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.35, ALogP 2.87, HBA 4, HBD 2, PSA 46.5, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: RHVQZARBINVYHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CN=c1cccccc1S
InChIKey: AWURXEXTSBUSQH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 151.23, ALogP 1.51, HBA 2, HBD 1, PSA 12.36, QED 0.54
Compound (SMILES): O=C(C(Cl)Cl)N1c2ccccc2OCC1c1ccccc1
InChIKey: WTYYCRKMUKXOSB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 74620 nM (pChEMBL 4.130000114440918)
Descriptors: MW 322.19, ALogP 3.96, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1CC
InChIKey: MNIRUSQTAOVRIE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.44, ALogP 4.11, HBA 5, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Br.CN1CCc2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3
InChIKey: JYSXPNJDFDZNNT-MCJVGQIASA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 8196 nM (pChEMBL 5.090000152587891)
Descriptors: MW 295.34, ALogP 2.66, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
InChIKey: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.67, ALogP 6.28, HBA 4, HBD 3, PSA 49.31, QED 0.26
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc(OC)c1OC
InChIKey: TXEXZDJOYOQMIC-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 415.52, ALogP 3.44, HBA 6, HBD 2, PSA 72.06, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)o2)cc1
InChIKey: FMPMZUAARSQGKI-ATVHPVEESA-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 354.43, ALogP 3.56, HBA 5, HBD 0, PSA 55.04, QED 0.77
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCc4cccnc4)cc3)Oc3ccccc32)cc1
InChIKey: JPRVTRZXXWVRCZ-OGLMXYFKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 475.55, ALogP 5.29, HBA 4, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): CC(CNc1ccccc1O)C(=O)O
InChIKey: VXPKXHGFYVGAPT-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 195.22, ALogP 1.52, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Cl)cn2ccccc12
InChIKey: PNHPFUYVUSWNHH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.76, ALogP 4.44, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(C)c1
InChIKey: NVXIBTGVCYADNS-LDADJPATSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.43, ALogP 5.33, HBA 3, HBD 0, PSA 36.68, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)s1
InChIKey: DNUUFHXNFRPPDX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.42, ALogP 4.06, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCCO5)sc2c1
InChIKey: QSOMZIBTZRYYGF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.41, ALogP 4.56, HBA 7, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CC(C)c1ccc2oc(-c3ccc(N)cc3)nc2c1
InChIKey: FBVSYPIUCWRDNG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.32, ALogP 4.2, HBA 3, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3)CC2)c2c3c(sc2n1)CCC3
InChIKey: VBSIPHIHTFVZBU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.49, ALogP 3.82, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)CC1
InChIKey: YRZFCIYJGPXHAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.28, ALogP 5.07, HBA 5, HBD 1, PSA 87.95, QED 0.47
Compound (SMILES): Cc1ccc(N/C=C2/Sc3ccccc3NC2=O)cc1
InChIKey: XEVDFPVGFVASAK-XNTDXEJSSA-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 282.37, ALogP 3.99, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1
InChIKey: KLMNDDFXBRKMPP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.51, ALogP 2.68, HBA 5, HBD 0, PSA 70.58, QED 0.68
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSC3=NCCS3)n2)cc1
InChIKey: JOXJSDFPTAJMQE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 349.51, ALogP 3.89, HBA 6, HBD 1, PSA 54.35, QED 0.91
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccc(OC)c3)n2)cc1
InChIKey: HZZGBUKOGHGEBN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.42, ALogP 4.67, HBA 6, HBD 1, PSA 86.48, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1OC
InChIKey: XUXTVLKGKGXAFS-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.44, ALogP 5.12, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1CCc1ccc(F)cc1
InChIKey: BVDLFFHHOMHJDU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.5, ALogP 3.42, HBA 7, HBD 2, PSA 99.82, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1cc2ccccc2oc1=O
InChIKey: PGSHZAPPYXEFIH-UHFFFAOYSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 398.38, ALogP 3.89, HBA 7, HBD 1, PSA 103.16, QED 0.46
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2c(s1)CCCC2
InChIKey: PYFYONWWATZIHY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.4, ALogP 3.26, HBA 4, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc3[nH]c(O)nc3c2)c1
InChIKey: GBGQWWXXTJGABQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.77, ALogP 2.42, HBA 5, HBD 4, PSA 132.38, QED 0.56
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: DNFVZNPHOQSYCX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.89, ALogP 3.48, HBA 4, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3
InChIKey: HPFNNMYQYRUSQR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.51, ALogP 2.7, HBA 8, HBD 0, PSA 64.43, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIKey: FHLVPAUKSIYTGV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.29, ALogP 5.35, HBA 3, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): Nc1c(NCCN2CCOCC2)c2ccccc2oc1=O
InChIKey: VXAJUCDXRCEZBS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.34, ALogP 1.12, HBA 6, HBD 2, PSA 80.73, QED 0.82
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc(OC)c1OC
InChIKey: VIMOVYKCVLCLBD-NSIKDUERSA-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 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 505.93, ALogP 5.01, HBA 8, HBD 1, PSA 72.92, QED 0.43
Compound (SMILES): CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: AOGQBLZVZHYMHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.35, ALogP 4.23, HBA 4, HBD 3, PSA 78.37, QED 0.66
Compound (SMILES): Oc1ccc(Br)cc1-c1nc2cnccn2c1NC1CCCC1
InChIKey: YXESZWPCZZYGIK-UHFFFAOYSA-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 373.25, ALogP 4.22, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): COc1cccc(N2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)c1
InChIKey: OIZURKGXNDORTP-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.36, ALogP 2.06, HBA 7, HBD 2, PSA 101.57, QED 0.75
Compound (SMILES): O=C1NC(=O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(=O)N1
InChIKey: MOCCDYJPNJYYNS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 293.19, ALogP -0.57, HBA 8, HBD 4, PSA 163.03, QED 0.33
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1OC
InChIKey: PCNJDSLBOCZXGV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)c1
InChIKey: HLWACJVZBZVSOH-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 438.47, ALogP 2.47, HBA 8, HBD 2, PSA 115.31, QED 0.48
Compound (SMILES): C=CCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: ZAUOESZRRGOTDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.27, ALogP 2.66, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccc(C)cc4)c(=O)c23)CO1
InChIKey: IEATXKCNGHKJNZ-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 398.49, ALogP 3.04, HBA 7, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)Nc2ccc(N(C)C)cc2)C1=O
InChIKey: ZEVBUWAAEZLNGI-SDNWHVSQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.37, ALogP 1.7, HBA 5, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): O=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3
InChIKey: JOVJKMYFWUCQGB-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 3320 nM (pChEMBL 5.479000091552734)
Descriptors: MW 422.45, ALogP 3.39, HBA 5, HBD 0, PSA 45.92, QED 0.71
Compound (SMILES): O=C(NCc1cccnc1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccccc1
InChIKey: ZKDYTDWFJAHZKB-IWIPYMOSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.96, ALogP 5.13, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): Cc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1
InChIKey: DLKJQXJBMKJNDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.36, ALogP 3.9, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCCc5ccccc54)ncnc32)cc1
InChIKey: VTSMLBIZEXDQGW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.42, ALogP 3.91, HBA 6, HBD 0, PSA 56.07, QED 0.56
Compound (SMILES): N#Cc1c(NCCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2
InChIKey: OGVFWKJUFOQUTG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.55, ALogP 3.92, HBA 6, HBD 3, PSA 84.21, QED 0.45
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2ccc(O)cc2O)cc1
InChIKey: OLBVRGMZDWMYIE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 359.38, ALogP 3.99, HBA 4, HBD 2, PSA 77.84, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccco1
InChIKey: BRYBUDRREMTPLZ-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 2391.07 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.34, ALogP 3.76, HBA 6, HBD 1, PSA 85.34, QED 0.57
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccc2ccccc2c1
InChIKey: PKBAXWUDJAUWOZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.41, ALogP 4.49, HBA 5, HBD 1, PSA 81.47, QED 0.39
Compound (SMILES): O=c1c2ccccc2nnn1CSc1ccccc1F
InChIKey: VVFGFLFZBRPQFD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.32, ALogP 2.68, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CC(=S)/C=C1\Sc2ccccc2N1C
InChIKey: RJGXJDGXQRPPDM-XFFZJAGNSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 5573 nM (pChEMBL 5.25)
Descriptors: MW 221.35, ALogP 3.46, HBA 3, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: LTRWOPHBDJBIBD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): S=C(NCC1CCCO1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: GFCITOQTLOBHIP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.01, ALogP 3.64, HBA 5, HBD 1, PSA 40.63, QED 0.76
Compound (SMILES): COc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(O)nc2c1
InChIKey: FMCCCDVAOWQXOU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.53, ALogP 4.09, HBA 8, HBD 1, PSA 89.19, QED 0.46
Compound (SMILES): Cn1cccc1/C=C1\CCc2ccccc2C1=O
InChIKey: FNGQKPUCMMQDJX-ACCUITESSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 237.3, ALogP 3.24, HBA 2, HBD 0, PSA 22, QED 0.7
Compound (SMILES): CC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1
InChIKey: VJJWXBKIMGKWRF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.35, ALogP 3.05, HBA 6, HBD 1, PSA 101.29, QED 0.85
Compound (SMILES): CCc1n[nH]c(SCC(=O)c2cc(C)ccc2C)n1
InChIKey: JLNWBOGNMYMGDG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.38, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(Nc1cccc(-c2nc3cccnc3s2)c1)C1c2ccccc2Oc2ccccc21
InChIKey: BYHBKQJVCFNNRU-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 435.51, ALogP 6.23, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: ZFRKAZIFJQTJSC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 390.37, ALogP 4.66, HBA 5, HBD 1, PSA 73.59, QED 0.55
Compound (SMILES): O=C1CCOc2cc(OCc3ccccc3)ccc21
InChIKey: MLQFOEOUNIRULR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Positive allosteric modulation of rat mGlu6 receptor expressed in CHO cells by [35S]-GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): Cc1ccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: NGMGFRRMBXLNNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.55, ALogP 5.29, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2C)n1
InChIKey: XIFVEJXUSTTZKD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.23, ALogP 1.29, HBA 5, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): COc1ccc(N/C(C)=C/c2scc(-c3ccccc3)[n+]2-c2ccccc2)cc1.[Br-]
InChIKey: DJIXNKRNXAUVMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 6.17, HBA 3, HBD 1, PSA 25.14, QED 0.39
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3cccnc3n2C2CCCCC2)s1
InChIKey: PQMXKIOKDJFHOZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.55, ALogP 4.08, HBA 8, HBD 1, PSA 85.59, QED 0.63
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: PZJCEFSHKAQEMT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 287.78, ALogP 4, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): C=C(C)C1CCC(C)=C1COC(=O)Nc1ccccc1
InChIKey: GEDFNLATXSUYOD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.36, ALogP 4.54, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: HBDBQJFHTDRORB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.49, ALogP 2.91, HBA 8, HBD 1, PSA 110.43, QED 0.43
Compound (SMILES): N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(C2CC2)c1=O
InChIKey: DSBMMHQYMZZKBG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 359.18, ALogP 2.75, HBA 5, HBD 1, PSA 83.09, QED 0.85
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: XPEYGMCYECRCEX-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 425.46, ALogP 4.3, HBA 5, HBD 2, PSA 83.92, QED 0.62
Compound (SMILES): Cc1cc(C(=O)O)ccc1-n1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C
InChIKey: GMYSEPSPJQJXNL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule 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 385.42, ALogP 4.56, HBA 4, HBD 1, PSA 76.37, QED 0.53
Compound (SMILES): Cc1ccc(/C=C2\CCC3=C2OC(N)=C(C#N)C3c2ccc(C)cc2)cc1
InChIKey: VOQKAJAXRLCSAF-CPNJWEJPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 5.24, HBA 3, HBD 1, PSA 59.04, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3cc(Br)cn3)n2)cc1
InChIKey: LBCZWSIYSPLFSZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.17, ALogP 4.12, HBA 5, HBD 0, PSA 52.83, QED 0.67
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc3ccccc23)S1
InChIKey: WMHVUSFNJBJQQB-WQLSENKSSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (−70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate).
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 255.3, ALogP 3.16, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GDCWSBKEJDSGAK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.4, ALogP 4.68, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1O
InChIKey: DZZXFXVYNFXIQD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 360.35, ALogP 1.25, HBA 6, HBD 4, PSA 133.6, QED 0.37
Compound (SMILES): CC1CCN(C(=S)c2ccc(O)cc2)CC1
InChIKey: UKAFKKJTWPITNK-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 235.35, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2)CC1
InChIKey: DGIULGMGZWHBSC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.45, ALogP 3.64, HBA 4, HBD 2, PSA 57.51, QED 0.83
Compound (SMILES): COc1cccc(CSc2nc3ccccc3cc2C=O)c1
InChIKey: JJUNZYHVXKDSPW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.39, ALogP 4.35, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): COc1cc(/C=C(\C#N)c2[nH]nc(N)c2C#N)cc(OC)c1O
InChIKey: XNICRALAGDJCBC-YCRREMRBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.3, ALogP 1.65, HBA 7, HBD 3, PSA 140.97, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(S)Nc2ccc(F)cc2)cc1
InChIKey: RGLNAJUUZUOOJA-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 306.32, ALogP 3.46, HBA 4, HBD 3, PSA 79.56, QED 0.27
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C
InChIKey: SHJNHIBXDMEPLY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.55, ALogP 4.35, HBA 8, HBD 1, PSA 81.93, QED 0.43
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: WPYHQFCCELQHCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.47, ALogP 3.97, HBA 8, HBD 0, PSA 83.04, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCOCC4)o3)nc2c1
InChIKey: AKPVXTOQBCLSOY-KAMYIIQDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 3.37, HBA 5, HBD 1, PSA 78.08, QED 0.74
Compound (SMILES): CCCCN(C(=O)c1ccco1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: OFVLNBHHTWJVHV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.49, ALogP 4.27, HBA 8, HBD 0, PSA 86.92, QED 0.51
Compound (SMILES): COc1cccc(CNc2ccc3[nH]c(O)nc3c2)c1OCc1ccc(F)cc1
InChIKey: GXZNOLKGILXESM-UHFFFAOYSA-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 393.42, ALogP 4.61, HBA 5, HBD 3, PSA 79.4, QED 0.43
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3cccs3)C(=O)N2Nc2ccccc2)cc1
InChIKey: OCWSKBSKQSTJEH-RGEXLXHISA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.45, ALogP 4.71, HBA 4, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CC(C)c1nnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: BCRJWQYTYBTEMJ-UHFFFAOYSA-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 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 337.86, ALogP 4.78, HBA 5, HBD 1, PSA 54.88, QED 0.75