lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC23C=CC(O2)C2C(=O)N(c4ccccc4)C(=O)C23)cc1
InChIKey: XHMROGGYPWRSMX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.48, ALogP 1.79, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: YNLSLTVOSYVYDY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.83, HBA 4, HBD 2, PSA 81.42, QED 0.72
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(Cc2ccccc2)CC1
InChIKey: QDWRYKRMAKJIGF-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 506.47, ALogP 3.19, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CSC[C@H]1C(=O)OC
InChIKey: XIZGXVPYZDWKHI-NSHDSACASA-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 324.36, ALogP 1.55, HBA 6, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): CCc1ccc(NC(S)=NNC(=O)c2ccccc2OC(F)F)cc1
InChIKey: YQPXBPLJPPCKJT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.41, ALogP 3.89, HBA 3, HBD 3, PSA 62.72, QED 0.31
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)CC(=O)c1ccc(OC)cc1
InChIKey: AVMYAFUMJZHBBW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.36, ALogP 2.87, HBA 5, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): CC(c1ccccc1)C1CC(=O)N(Cc2ccco2)C1=O
InChIKey: MKURUVKEYHSKKR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.33, ALogP 2.96, HBA 3, HBD 0, PSA 50.52, QED 0.81
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KYDPWWRMILRYJV-WIJQUUODSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 676.76, ALogP 6.29, HBA 5, HBD 1, PSA 87.64, QED 0.2
Compound (SMILES): CCOc1cc2c3c(c1)C1(Nc4ccccc4S1)C(=O)N3C(C)(C)CC2C
InChIKey: ZCCJQTFZEZPWFV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.51, ALogP 5.09, HBA 4, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Clc1ccccc1Nc1ncnc(-n2cccc2)n1
InChIKey: OQHYTNFJMHVUCY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.71, ALogP 3.06, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: TVAYOGMRSSKVGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.28, ALogP 5.22, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): O=C(NC1CCCCC1)c1cc(Cl)nc2ccccc12
InChIKey: UTBBKCQKBPBMAX-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 288.78, ALogP 3.95, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COCCN=C(S)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: XZHOBCRTZDRRKU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 336.49, ALogP 2.35, HBA 5, HBD 1, PSA 40.96, QED 0.4
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccccc2)c1
InChIKey: VIZBBHFFDPRVPY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.45, ALogP 3.83, HBA 5, HBD 2, PSA 89.79, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccnc2)c([N+](=O)[O-])c1
InChIKey: NNFCFDYRIJDRTR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 16670 nM (pChEMBL 4.78000020980835)
Descriptors: MW 305.21, ALogP 2.55, HBA 8, HBD 1, PSA 154.34, QED 0.65
Compound (SMILES): CCc1ccc2oc(C(=O)NCc3ccncc3)c(C)c2c1
InChIKey: BZBOGASGNISDCM-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 294.35, ALogP 3.63, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1ccccc1Cl
InChIKey: BUJTZUJOKDKHSJ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.94, ALogP 4.85, HBA 4, HBD 2, PSA 75.6, QED 0.47
Compound (SMILES): COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: AXAVXFQHYBOCFW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.88, ALogP 2.91, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): COc1cc2cc(C(c3nnnn3C3CCCC3)N(C)C3CCCCC3)c(O)nc2cc1OC
InChIKey: NBOKFGRVUHMWFU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.59, ALogP 4.41, HBA 9, HBD 1, PSA 98.42, QED 0.55
Compound (SMILES): Cc1ccc2nc(Nc3nc(O)cc(CSc4nnnn4-c4ccccc4)n3)nc(C)c2c1
InChIKey: LXFRKCJNTQCDAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.52, ALogP 3.75, HBA 11, HBD 2, PSA 127.42, QED 0.36
Compound (SMILES): N#Cc1c2n(c(=S)n(-c3ccccc3[N+](=O)[O-])c1=O)CCCCC2
InChIKey: FLQPDZNXDBPEPH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.38, ALogP 2.87, HBA 7, HBD 0, PSA 93.86, QED 0.48
Compound (SMILES): CN1C[C@@H](CO)C=C2c3cccc4[nH]cc(c34)CC21
InChIKey: BIXJFIJYBLJTMK-MYHCZTBNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)nc1
InChIKey: NVIZNXXUBXUVGG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 264.26, ALogP 1.82, HBA 5, HBD 0, PSA 90.17, QED 0.62
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1cn(C)c2ccccc12
InChIKey: JGAZKYUUHHFJCQ-FLIBITNWSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 254.29, ALogP 2.65, HBA 4, HBD 0, PSA 55.02, QED 0.48
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1cccnc1
InChIKey: UHTUCYVEUNSRDJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.31, ALogP 3.5, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): Cc1ccc(SCc2nc(-c3ccncc3)no2)cc1
InChIKey: RBXIYNQUDBEIKH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.36, ALogP 3.73, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): C/C=C/c1ccc(OCc2cc(=O)n3cc(C)ccc3n2)c(OC)c1
InChIKey: REGQNGPYVIZHLE-SNAWJCMRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.39, ALogP 3.62, HBA 5, HBD 0, PSA 52.83, QED 0.71
Compound (SMILES): CC1CCCN(CCC(=O)Nc2ccc(Br)cc2)C1.Cl
InChIKey: BWFAMTHNQXPLOM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.25, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Br
InChIKey: LUHLGLMJVBFLNS-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 360.19, ALogP 2.41, HBA 6, HBD 0, PSA 95.1, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3c(C)cc(C)cc3C)CC2)cc1
InChIKey: CMDWCWZHQPOXPL-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 367.49, ALogP 3.38, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): FC(F)Sc1ccc(NC(S)=NC2CCC(N=C(S)Nc3ccc(SC(F)F)cc3)CC2)cc1
InChIKey: QWLGLQMFBHSKEH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 548.72, ALogP 7.72, HBA 4, HBD 4, PSA 48.78, QED 0.09
Compound (SMILES): CCCCCc1ccc(OCCOCC[n+]2cn(C)c3ccccc32)c(CCCCC)c1.[Br-]
InChIKey: NHRNLKSGMOKTIU-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.65, ALogP 6.03, HBA 3, HBD 0, PSA 27.27, QED 0.21
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2ccccc2Cl)C1
InChIKey: CHLYMNBQUNXPKM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.99, ALogP 3.88, HBA 6, HBD 0, PSA 64.31, QED 0.45
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC(C)(C)C)c3ccco3)n2)cc1
InChIKey: MMSZXSAWGZXGBU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.61, ALogP 2.06, HBA 9, HBD 1, PSA 118.62, QED 0.47
Compound (SMILES): CCN(CC)CC.NN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: UOCBNJKFBXHZSQ-BBJSDXRSSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.53, ALogP 1.78, HBA 8, HBD 2, PSA 103.94, QED 0.26
Compound (SMILES): Cc1cc(SC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)ncn1
InChIKey: PBZGELPWAJAECO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.69, ALogP 4.14, HBA 4, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): CCNc1cc(O)ccc1C
InChIKey: CTGSQPRDMHCIMM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 151.21, ALogP 2.13, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)n2cnnc2N)c1
InChIKey: GPQLYNCGPNLCSU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.22, ALogP 0.86, HBA 5, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1
InChIKey: VENBNUJBCZQMCG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.28, ALogP 1.91, HBA 5, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1
InChIKey: SWDLKHIZOBMHOX-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 300.38, ALogP 2.5, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): O=C(Nc1nccs1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: REMIBCTWUNMPAL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.33, ALogP 1.72, HBA 5, HBD 1, PSA 75.44, QED 0.93
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(Nc3nc4ccccc4n4nnnc34)cc2)cc1OC
InChIKey: GBGYYUKFHRIWSM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.51, ALogP 3.41, HBA 9, HBD 2, PSA 115.56, QED 0.36
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)cs1
InChIKey: HGYGNGDZDRAUDQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465, ALogP 3.94, HBA 8, HBD 2, PSA 101.8, QED 0.49
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: GUNDYOSMXWMGCV-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.01, ALogP 4.22, HBA 4, HBD 0, PSA 60.96, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)n2ncc3c(C)cccc32)c1
InChIKey: MNGMRUVRSZJREZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.32, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Br)s1
InChIKey: PJTDHIGEIKDDBT-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 358.16, ALogP 3.63, HBA 5, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C
InChIKey: XGEKHVNDUFEGDE-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.9, ALogP 4.27, HBA 6, HBD 1, PSA 93.35, QED 0.38
Compound (SMILES): O=C(NOC(=O)c1ccccc1)c1ccccc1
InChIKey: NDUPKKOZUXENKU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.25, ALogP 2.19, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CSc1sc(-c2ccnc(SCCS(C)(=O)=O)n2)c(-c2ccccc2)c1C#N
InChIKey: GMSGTTCZEFVDBL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.63, ALogP 4.6, HBA 8, HBD 0, PSA 83.71, QED 0.39
Compound (SMILES): Cl.Fc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1
InChIKey: RVGMHBJSUSAJDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.35, ALogP 4.06, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)N(c2nonc2NC(C)=O)C(N)=C(C#N)C1c1ccccc1F
InChIKey: VDFWUEAAQYQFLX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.41, ALogP 2.3, HBA 9, HBD 2, PSA 147.37, QED 0.69
Compound (SMILES): Cc1cc(N2CCN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)CC2)c2ccccc2n1
InChIKey: FLEYBKKTQCGMNN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 4.9, HBA 7, HBD 0, PSA 75.4, QED 0.34
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc23)cc1
InChIKey: FOZJWWBZDQTARR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.98, ALogP 5.6, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): CCOC(=O)COc1ccc(C2NC(C(=O)O)CS2)cc1
InChIKey: MJQZSWSYPVCYIT-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 311.36, ALogP 1.42, HBA 6, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): CCCCCCCCN[C@@H](C)[C@H](O)c1ccc(SC(C)C)cc1
InChIKey: BFCDFTHTSVTWOG-PXNSSMCTSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.57, ALogP 5.56, HBA 3, HBD 2, PSA 32.26, QED 0.39
Compound (SMILES): NNc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: AJXCZPNRCFUDOC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.28, ALogP 2.58, HBA 4, HBD 2, PSA 63.83, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2)n1.Cl
InChIKey: GIZUSTGDQIQLPW-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 424.53, ALogP 3.53, HBA 5, HBD 1, PSA 84.3, QED 0.68
Compound (SMILES): Clc1cc2nc3ccccn3c2cc1Cl
InChIKey: KGOQVKQJXJLTDN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 237.09, ALogP 3.79, HBA 2, HBD 0, PSA 17.3, QED 0.58
Compound (SMILES): COc1ccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)cc1
InChIKey: BGMIFAULNOLKCG-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 362.45, ALogP 4.04, HBA 4, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCCCl)nc1C
InChIKey: SFEFMSVHYWJMJF-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 290.77, ALogP 2.59, HBA 5, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3Cl)[nH]n2)c(O)c1
InChIKey: YWJJPZQGZXAJDF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.75, ALogP 4.41, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1CSC2(CCSC2)N1
InChIKey: DFOYWPNNFKSLFW-DSEUIKHZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 205.3, ALogP 0.61, HBA 4, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(C)cc(Cn2ncc(Cl)c(Cl)c2=O)c1
InChIKey: LQCNMWUGGBGOSX-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 283.16, ALogP 3.22, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): CC(C)(C)N=C(S)N1CCn2cccc2C1c1cccnc1
InChIKey: LCUSVCYASSNLAG-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 314.46, ALogP 3.37, HBA 3, HBD 1, PSA 33.42, QED 0.5
Compound (SMILES): CC(C)CNC(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIKey: GHJSEQLUAAEBKH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.36, ALogP 2.19, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCC(C)C3
InChIKey: XZYPMPKDHQMQGP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 326.36, ALogP 2.32, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): Cc1ccc2oc(-c3ccc(C)c(NC(=O)Cc4cccs4)c3)nc2c1
InChIKey: JRZUETATZWRLGT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.45, ALogP 5.35, HBA 4, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)cc1
InChIKey: OWQNCBZMPAVGKB-FEGZGKEQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 506.59, ALogP 2.97, HBA 8, HBD 1, PSA 112.58, QED 0.62
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CCc1ccccc1)OCO2
InChIKey: NTSCFCYHALGDOJ-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 311.34, ALogP 3.19, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NC(C)(C)C)o2)cc1
InChIKey: HCAYDEBXAFFBPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.39, ALogP 3.79, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)n1N
InChIKey: CGLMBSVIEKFDGY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 378.46, ALogP 2.22, HBA 8, HBD 2, PSA 98.72, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)C(C)C)cc1
InChIKey: DGAWOSFDUAXOSR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.41, ALogP 3.09, HBA 5, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3cccs3)nc2n(C)c1=O
InChIKey: ZVGWDCQEANUGTP-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 447.54, ALogP 1.14, HBA 10, HBD 1, PSA 108.11, QED 0.45
Compound (SMILES): O=C1/C(=C/c2cccnc2)Sc2ccccc21
InChIKey: BKRNIMZTMJQFSU-JYRVWZFOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.3, ALogP 3.41, HBA 3, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): Cc1nc2ncnn2c(Nc2ccc3c(c2)OCO3)c1Cc1ccccc1
InChIKey: JJOLTTJYOLRMQV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.39, ALogP 3.5, HBA 7, HBD 1, PSA 73.57, QED 0.6
Compound (SMILES): Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)Nc1ccc(Br)cc1F
InChIKey: XXXUBCQRFCOQOY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 628.31, ALogP 5.07, HBA 7, HBD 1, PSA 93.41, QED 0.33
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: XHOWQCGJQWKRTR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.44, ALogP 3.28, HBA 8, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: PLNVIJKPUASHEI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.56, ALogP 3.77, HBA 9, HBD 2, PSA 114.79, QED 0.28
Compound (SMILES): CCC(C(=O)OCC(=O)Nc1cc(C)ccc1OC)c1ccccc1
InChIKey: PDLNPLOKNURAQB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.41, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): Cc1ccccc1N(C(=O)Cc1ccsc1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: QJTHKCNPEHWRAK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.61, ALogP 5.96, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): COc1ccc(C(=O)NC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: BLSFWWQNJIEODB-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.51, ALogP 4.41, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CCCc1ccccc1
InChIKey: WLDYPEUSARSIDH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.46, ALogP 2.67, HBA 6, HBD 2, PSA 84.71, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: LNIPYBUMGBKFKQ-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 299.33, ALogP 2.58, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CCN1C=C(C(=O)OC)C(c2cccc(OC)c2OC)C(C(=O)OC)=C1
InChIKey: CUPXJGBXAHBDKX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.39, ALogP 2.24, HBA 7, HBD 0, PSA 74.3, QED 0.72
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3sccc32)c(C)c1
InChIKey: SCIJQIBAVRQUOE-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 556.64, ALogP 4.36, HBA 8, HBD 2, PSA 115.34, QED 0.29
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)CC1
InChIKey: XCKGDPPHGJWQQK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.91, ALogP 4.18, HBA 5, HBD 0, PSA 66.69, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)c1ccccc1C(=O)O
InChIKey: JQPMUVLMMAFMKZ-VOZBZGINSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 302.37, ALogP 3.76, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): COc1cc(/C=C2\N=C(c3c(-c4ccccc4)noc3C)OC2=O)ccc1OC(C)=O
InChIKey: QBPDLZADMXHDPU-BOPFTXTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.41, ALogP 3.93, HBA 8, HBD 0, PSA 100.22, QED 0.35
Compound (SMILES): COc1ccc(-c2csc3ncnc(Nc4ccc(OC)cc4OC)c23)cc1
InChIKey: VTCQFYIRCGNFFN-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 393.47, ALogP 5.13, HBA 7, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): CC(=O)c1c(C)nc2ccccn12
InChIKey: RMDMJJKMOQLKPC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 174.2, ALogP 1.85, HBA 3, HBD 0, PSA 34.37, QED 0.62
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCCC1
InChIKey: YRXPWVCSCXEVLJ-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 227.31, ALogP 3.14, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: ZLLPURSCEJKCNE-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 403.49, ALogP 1.64, HBA 8, HBD 0, PSA 90.94, QED 0.62