lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(OC(=O)CNC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCC1C
InChIKey: BQJXBYONTMNTDU-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 380.87, ALogP 2.7, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC1CCN(C(=S)NC(=O)c2ccccc2Br)CC1
InChIKey: SYLXTSBATVKNCU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.27, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2ccc(O)cc2O1
InChIKey: PHEWNYMTGPOCOP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.21, ALogP 2.14, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)NNC(=O)c3ccccc3C)CC2)n1
InChIKey: ULBMYCNMWSAZPM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 1.77, HBA 5, HBD 2, PSA 87.22, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: UZLXZRYWOYUZHN-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 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 394.5, ALogP 3.75, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Nc1ccc2nn(-c3cc([N+](=O)[O-])ccc3O)nc2c1
InChIKey: ILUKYDTWSCCIQJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.24, ALogP 1.62, HBA 7, HBD 2, PSA 120.1, QED 0.41
Compound (SMILES): COc1ccc(OCCSc2nc(O)c3ccccc3n2)cc1
InChIKey: LGZPCUBIKWDMMA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 3.52, HBA 6, HBD 1, PSA 64.47, QED 0.42
Compound (SMILES): Nc1nc2c(Cl)cccc2s1
InChIKey: OEQQFQXMCPMEIH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 184.65, ALogP 2.53, HBA 3, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CCc1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccccn2)cc1
InChIKey: YQQVSQXLJQGJJG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 365.86, ALogP 5.54, HBA 2, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): COC(=O)C(C)(C)ONC(=O)Nc1ccc(C)cc1
InChIKey: LGQIPBRJYMZSPP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.3, ALogP 2, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): COc1ccc(CNCc2ccccc2Cl)cc1.O=C(O)C(F)(F)F
InChIKey: FBYJCIHOOOUAIY-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35561
Assay: PUBCHEM_BIOASSAY: Manual electrophysiological patch clamp assay for SAR compounds that inhibit/block inward-rectifying potassium ion channel Kir2.1. (Class of assay: confirmatory) [Related pubchem assays: 1843 (Summary assay for Kir2.1 inhibitor assays.), 1672 (Primary HTS of 305616 compounds where 2592 were identified as active.)]
Measurement: IC50 = 13330 nM (pChEMBL 4.880000114440918)
Descriptors: MW 261.75, ALogP 3.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): O=C(c1ccccc1)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIKey: IIQAIDBVNYMGQT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.34, ALogP 4.11, HBA 4, HBD 2, PSA 100.9, QED 0.64
Compound (SMILES): COc1ccccc1OC[C@H](O)CO
InChIKey: HSRJKNPTNIJEKV-MRVPVSSYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): O=C(NCCSCc1c(F)cccc1Cl)Nc1ccccc1
InChIKey: BHJYAIKXIIXHJD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.84, ALogP 4.53, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CCn1c(S)nnc1Cc1c(C)[nH]c2ccccc12
InChIKey: YRUBNJBQLIVBHG-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.38, ALogP 2.97, HBA 4, HBD 2, PSA 46.5, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccco3)on2)nn1Cc1ccc(Cl)cc1
InChIKey: PWDSELPZWJIILT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.81, ALogP 4.39, HBA 6, HBD 1, PSA 86.09, QED 0.55
Compound (SMILES): Cc1nn(CC(=O)O)c(=O)c2ccccc12
InChIKey: SAVCCTSOVBCYPG-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 218.21, ALogP 0.79, HBA 4, HBD 1, PSA 72.19, QED 0.81
Compound (SMILES): O=C(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccccc1
InChIKey: YFPZCBZKLBEJRO-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 327.41, ALogP 2.91, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): Nc1nnc(SCC(=O)Nc2cccc3ccccc23)s1
InChIKey: CZHSAIIADRXLIQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.41, ALogP 3, HBA 6, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): COCCCNC(=O)CCN1C(=O)COc2ccc(C)cc21
InChIKey: CTONHLDAUNDNML-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.36, ALogP 1.26, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): S=C(NCC1CCCO1)NC1CCCC1
InChIKey: OUWNMUDSNPSYCM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 228.36, ALogP 1.57, HBA 2, HBD 2, PSA 33.29, QED 0.72
Compound (SMILES): Nc1nnc2cc(O)n(-c3ccc(Cl)cc3)nc1-2
InChIKey: IXARQTKQDGNWTE-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 261.67, ALogP 1.71, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): CCCCC(Sc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2)OCO3)C(=O)OCC
InChIKey: UUYIYISVMOYKLC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 583.66, ALogP 4.16, HBA 11, HBD 1, PSA 127.21, QED 0.18
Compound (SMILES): COc1ccc(OCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1
InChIKey: NRBXPDYOMLIVHG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.42, ALogP 3.28, HBA 6, HBD 2, PSA 89.55, QED 0.69
Compound (SMILES): CCCC[S@](=N)(=O)CC[C@@H](N)C(=O)O
InChIKey: KJQFBVYMGADDTQ-UOWDBTKRSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 222.31, ALogP 0.64, HBA 4, HBD 3, PSA 104.24, QED 0.59
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCc2ccccc21
InChIKey: HRYMVHUVNCSUDV-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.57, ALogP 3.07, HBA 6, HBD 0, PSA 83.47, QED 0.62
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)s1
InChIKey: NYLSDIJNIPAEBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.4, ALogP 2.63, HBA 8, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N1CCOCC1
InChIKey: FRRWFMKLNVJHMR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.38, ALogP 1.29, HBA 8, HBD 0, PSA 82.37, QED 0.78
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3ccc(C(=O)OC)cc3)cc12
InChIKey: RFWHRSPAYLBWHC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 460.48, ALogP 5.65, HBA 7, HBD 0, PSA 84.2, QED 0.31
Compound (SMILES): O=C(O)C1Sc2nc(O)sc2C2c3cc(Br)ccc3OC(=O)C12
InChIKey: YADKFDAQGLEUEA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.26, ALogP 2.84, HBA 7, HBD 2, PSA 96.72, QED 0.55
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NCCc1ccccc1
InChIKey: IVRDBIUIZVHEED-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.81, ALogP 2.89, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccco3)cc(C(F)(F)F)c12
InChIKey: QUOWDXHAGKTZNY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.32, ALogP 3.41, HBA 5, HBD 1, PSA 80.89, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1
InChIKey: LZGRUFDZUMBYJJ-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 415.49, ALogP 4.4, HBA 5, HBD 0, PSA 76.3, QED 0.6
Compound (SMILES): COc1ccccc1-n1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIKey: YCKOHPFTEZRRRT-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 415.41, ALogP 3.38, HBA 7, HBD 1, PSA 91.68, QED 0.55
Compound (SMILES): Cc1nc(-c2ccccn2)nc(N(C)c2ccccc2)c1Cl
InChIKey: ZLNNCFBWKFOHGP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.79, ALogP 4.27, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1Br)C1CCCO1
InChIKey: OUSSNUUGPGPWLC-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 284.15, ALogP 2.24, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)cc1
InChIKey: HMGPGISLGULIIM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.51, ALogP 3.74, HBA 8, HBD 0, PSA 115.76, QED 0.28
Compound (SMILES): CCOc1ccc(C(=O)Nc2nnn(CC)n2)cc1
InChIKey: BSQRIDSAZXOUOE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.29, ALogP 1.34, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): CCOP(=O)(OCC)C(O)c1ccccc1
InChIKey: SLNMJVMGIXUXFI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 244.23, ALogP 2.94, HBA 4, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2ccccc2o1
InChIKey: XDGAMXVNNYGUIO-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 382.42, ALogP 4.1, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)o1
InChIKey: DGZPTRRDZBCQKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.45, ALogP 4.42, HBA 7, HBD 0, PSA 89.44, QED 0.5
Compound (SMILES): CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: YMQWSBGHUALGMG-NVNXTCNLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.27, ALogP 2.62, HBA 5, HBD 0, PSA 65.49, QED 0.48
Compound (SMILES): CC(=O)c1cn(CCOc2cc(C)ccc2C)c2ccccc12
InChIKey: BWHWKECFLBBLFM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.39, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): OCCNc1nc(O)c2c(ncn2Cc2ccccc2)n1
InChIKey: VMYVSEIRFNZSPD-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 285.31, ALogP 0.98, HBA 7, HBD 3, PSA 96.09, QED 0.65
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)NCc1ccccc1
InChIKey: JRJNCSVRPVTGQH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.55, ALogP 3.99, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): CC(NC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: FZPZLWPINPBNRQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 243.28, ALogP 3.32, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3c(C)oc4ncnc(N5CCOCC5)c34)CC2)c1C
InChIKey: JFDOASLAEZASBN-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.53, ALogP 2.95, HBA 7, HBD 0, PSA 74.94, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CC=CCC1
InChIKey: OSSOJMYGLLFNEL-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 230.31, ALogP 3.1, HBA 1, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(CCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1
InChIKey: IRLBSCROMGWIRG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.55, ALogP 3.62, HBA 6, HBD 2, PSA 117.43, QED 0.46
Compound (SMILES): O=C(CS(=O)(=O)c1c[nH]c2ccccc12)N1CCCc2ccccc21
InChIKey: BAMMQNIXCASUNC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.43, ALogP 2.92, HBA 3, HBD 1, PSA 70.24, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1
InChIKey: UENRIPSOQAGGJQ-XQRVVYSFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.36, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1ccccc1CC(=O)Nc1cccc2ccccc12
InChIKey: RPPOINBUWFWVBZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.35, ALogP 4.03, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1
InChIKey: PWBLXXNZLFQUNK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.41, ALogP 3.25, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCOCC1
InChIKey: UZNWRLNVWPVRIW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 824.96 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.91, ALogP 3.31, HBA 5, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: PMJXTPSXVZGBSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.35, ALogP 3.09, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Br)c(OC)c1
InChIKey: RYCWDPIVJMHLSJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 322.22, ALogP 2.49, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JBTWDVQSBUCQQS-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 413.48, ALogP 1.44, HBA 6, HBD 2, PSA 107.63, QED 0.72
Compound (SMILES): O=C(Cn1c(NCCO)nc2ccccc21)NCCc1ccc(F)cc1
InChIKey: FHRUHFWPCWVBQQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.4, ALogP 1.94, HBA 5, HBD 3, PSA 79.18, QED 0.58
Compound (SMILES): CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)C1
InChIKey: ZPVUAOURUGLWNO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.46, ALogP 3.87, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2[nH]1
InChIKey: HMUPURVYUXMPBS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.32, ALogP 3.27, HBA 2, HBD 1, PSA 53.17, QED 0.74
Compound (SMILES): Cc1ccc(CSCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: UFUYWKNUXJHBQY-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 358.48, ALogP 3.72, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC1CCCCN1CC(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: HAGWBPSHIPIULZ-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 322.45, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): NC(=Nc1ccccc1Sc1ccccc1)Nc1nc(O)c2c(n1)CCCC2
InChIKey: CETVPQIFMGEDJC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.5, ALogP 4.27, HBA 5, HBD 3, PSA 96.42, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)cc2C)cc1
InChIKey: MLDTWHQDVJCCLT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.44, ALogP 2, HBA 6, HBD 0, PSA 81.5, QED 0.83
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(C)n3c2cc2occc23)c1
InChIKey: KSTSUUPSIFLOKB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.45, ALogP 4.13, HBA 6, HBD 1, PSA 72.43, QED 0.55
Compound (SMILES): O=C(C1CCCN(Cc2cccs2)C1)N1CCCCCC1.O=C(O)C(=O)O
InChIKey: NOPOQTHKJHXHNG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.48, ALogP 3.36, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCNC(=O)CSc1nnc(-c2cccs2)o1
InChIKey: IMALGPUJXJQBNW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.35, ALogP 2.03, HBA 6, HBD 1, PSA 68.02, QED 0.84
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C
InChIKey: HYQVEAYVAOLTHU-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 457.55, ALogP 4.51, HBA 6, HBD 2, PSA 110.53, QED 0.46
Compound (SMILES): Cc1ccc(-c2cnn3c(N4CCOCC4)cc(C)nc23)cc1
InChIKey: IDUCPGXKTWVBIB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67519 nM (pChEMBL 4.171000003814697)
Descriptors: MW 308.39, ALogP 2.85, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1CCC(C)=O
InChIKey: BOLLAGMWXGVAOD-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 206.24, ALogP 1.99, HBA 3, HBD 0, PSA 43.37, QED 0.71
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)Nc2nccs2)c1
InChIKey: LDAPRPAFLUOQFR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.51, ALogP 3.54, HBA 6, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1
InChIKey: NRXIAGDYQRQMPV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 451.59, ALogP 1.08, HBA 6, HBD 2, PSA 102.06, QED 0.64
Compound (SMILES): O=C(O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIKey: LIOUZDRQQCNBOY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.45, ALogP 4.38, HBA 5, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): O=C(Nc1ccc(O)cc1)/C(=C\c1ccncc1)NC(=O)c1ccccc1
InChIKey: RWNSARVYMMLJFT-XMHGGMMESA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  27720 nM (pChEMBL 4.557000160217285)
Descriptors: MW 359.39, ALogP 3.2, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): Oc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1
InChIKey: KAUYZHSUUXMPLC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.4, ALogP 2.34, HBA 6, HBD 1, PSA 65.38, QED 0.9
Compound (SMILES): CCCCN(CC)CCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C
InChIKey: YIBXZOJJUVFCHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.62, ALogP 3.2, HBA 7, HBD 1, PSA 101.74, QED 0.43
Compound (SMILES): COC(=O)CSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N
InChIKey: XYKMQJNWTDLWSQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.36, ALogP 2.04, HBA 8, HBD 2, PSA 133.02, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)cc(C(=O)NC(C)C(C)(C)C)c2c1
InChIKey: RYFWAHWGBAEBBN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.46, ALogP 4.77, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIKey: UNDMIJOXJYGGOU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.41, ALogP 0.97, HBA 5, HBD 3, PSA 129.64, QED 0.65
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC3C(=O)NCCCN3CCCCC3)sc2n1
InChIKey: CRCJRYPVMJPHPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.54, ALogP 1.42, HBA 8, HBD 1, PSA 82.84, QED 0.73
Compound (SMILES): COc1ccc(-c2c[n+](-c3ccc(OC)cc3)c3n2-c2ccccc2CC3)cc1.[Br-]
InChIKey: XNGAZSUZTSDFOJ-UHFFFAOYSA-M
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.47, ALogP 4.54, HBA 3, HBD 0, PSA 27.27, QED 0.48
Compound (SMILES): CCCS(=O)(=O)NCCc1csc(-c2ccc(OC)c(OC)c2)n1
InChIKey: CFYKSRSKEFPBNJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.5, ALogP 2.7, HBA 6, HBD 1, PSA 77.52, QED 0.73
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1
InChIKey: JEFVYQYZCAVNTP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.35, ALogP 1.86, HBA 4, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): O=C(O)C1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1
InChIKey: XGCSUNFOFFAOCN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.29, ALogP 4.36, HBA 4, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: RBPBKPHHGCKBLO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.26, ALogP 4.27, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC12CCCCC1N(O)CN2O
InChIKey: JKYWLAHAGCBMLE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 172.23, ALogP 1.04, HBA 4, HBD 2, PSA 46.94, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)o2)c([N+](=O)[O-])c1
InChIKey: BRQZWMDULYZXCN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.25, ALogP 2.76, HBA 5, HBD 1, PSA 94.61, QED 0.68
Compound (SMILES): O=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1cccs1
InChIKey: RPHSBTYPHYDZDU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.82, ALogP 3.82, HBA 4, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): COc1cccc(-n2cnc3sc(C)c(C)c3c2=O)c1
InChIKey: ISTNLNBUJJGKCC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.36, ALogP 3.07, HBA 5, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): Cc1ccccc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC(C)(C)OC3
InChIKey: NVRUEKMFGRBVSO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 2.65, HBA 7, HBD 1, PSA 86.11, QED 0.75
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: JJDXOAXEXBMLHF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.44, ALogP 2.03, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: UOZBBLJXCYMRJT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.32, ALogP 4.55, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: WGONSXNFGGQFQC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.7, ALogP 2.96, HBA 5, HBD 1, PSA 85.13, QED 0.69