lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN(CCN)C2CC(C)N(C)CC2C)cc1.Cl
InChIKey: NMUIFYMACXPFIO-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 305.47, ALogP 2.18, HBA 4, HBD 1, PSA 41.73, QED 0.87
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl
InChIKey: NOGYZJNQIMELLM-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 413.84, ALogP 2.46, HBA 7, HBD 1, PSA 100.16, QED 0.73
Compound (SMILES): COc1ccc(CCN2C(=O)CC(NNC(=O)c3ccc(F)cc3)C2=O)cc1OC
InChIKey: YWWVFAAEYGOGKX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 415.42, ALogP 1.45, HBA 6, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): CC(=O)c1ccc(OCCNS(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1
InChIKey: ZGUIXESFFFYQIJ-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 401.45, ALogP 1.53, HBA 8, HBD 1, PSA 116.07, QED 0.45
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: KKNWITJNLWIOQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.5, ALogP 3.98, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(C1CC1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIKey: ONOSBXSYDOFDAS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.83, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ORQLUQDNOVETCR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 519.02, ALogP 3.5, HBA 7, HBD 0, PSA 96.19, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N(C)C)c3c2)c1
InChIKey: CWAHEBLFACFUBY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)Nc1ccccc1S2
InChIKey: TZCBPVYEETWLEX-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.36, ALogP 4.46, HBA 4, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: RLZHKQMAERGBMN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.51, ALogP 1.72, HBA 6, HBD 1, PSA 113.09, QED 0.63
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1
InChIKey: QGFQXIFFVOORDZ-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 410.5, ALogP 3.76, HBA 7, HBD 1, PSA 80.49, QED 0.59
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1ccc(O)cc1
InChIKey: RYTNSJKGXXJLDT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 248.24, ALogP 0.34, HBA 4, HBD 3, PSA 94.03, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(OC(C)=O)cc2)nc1C
InChIKey: JKMRBUYXTDCEQD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.38, ALogP 2.81, HBA 7, HBD 1, PSA 94.59, QED 0.66
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccc(Cl)c1
InChIKey: QKYJCICPUCVLKV-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 321.79, ALogP 3.84, HBA 3, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1
InChIKey: BKUHMDTVIOLVJL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.59, ALogP 2.74, HBA 7, HBD 2, PSA 96.86, QED 0.66
Compound (SMILES): COc1cc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc(OC)c1OC
InChIKey: HMNAZFSDIYBOSD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.57, ALogP 2.71, HBA 10, HBD 1, PSA 112.86, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1
InChIKey: DQAGVSGTKVEBBB-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 247.32, ALogP 2.4, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
InChIKey: MNYLSMIPGVQKBP-UMEGOILYSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 445.56, ALogP 3.96, HBA 6, HBD 1, PSA 77.46, QED 0.68
Compound (SMILES): Cc1cccc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c1
InChIKey: MWSZKVGNCOPHEV-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 318.76, ALogP 2.89, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): CCOC(=O)CSCC(=O)Nc1cc(C)ccc1C
InChIKey: YZVUBONXVHNLNP-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 281.38, ALogP 2.54, HBA 4, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CCCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1
InChIKey: GVLXRQNPXOJGJC-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 343.41, ALogP 2.23, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCOCC1
InChIKey: NHNVDTFKTKGEEU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.87, ALogP 4.1, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)CCn2cnc3ccccc3c2=O)cc1
InChIKey: DMSCEURTWVWJIN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 2.41, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CC(C)(CNC(=O)c1cc(Cl)c(O)c(Cl)c1)N1CCCCC1
InChIKey: OJUHKMMIFDUSKQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.27, ALogP 3.69, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIKey: NJHQOVCHTNOTSL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.94, ALogP 3.71, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)N(CCC#N)c2ccc(C)cc2)cc1
InChIKey: CDBNBJUUIFAKTR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.47, ALogP 3.99, HBA 4, HBD 1, PSA 73.2, QED 0.75
Compound (SMILES): COc1cc(CNCCc2ccc3c(c2)OCO3)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: YNLFKFPEUHMURM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.4, ALogP 2.77, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1ccc(CNCc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F
InChIKey: LOIIUPYWXKWLGV-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 261.75, ALogP 3.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: LAUOUSAZTZOGMR-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 431.32, ALogP 5.34, HBA 4, HBD 1, PSA 54.71, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3ccc4ccc(C)nc4c3[nH]2)CC1
InChIKey: PXSWIBDXZBMHMW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.48, ALogP 4, HBA 4, HBD 1, PSA 61.46, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(OCC)cc3)C2=O)cc1
InChIKey: MYVJHZSNQHDWSO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 547.63, ALogP 5.25, HBA 8, HBD 1, PSA 98.69, QED 0.22
Compound (SMILES): Oc1nc2c(s1)C=Nc1ccccc1N2
InChIKey: FQVPUUQTGFAENE-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 217.25, ALogP 2.66, HBA 5, HBD 2, PSA 57.51, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cccc(Cl)c3n2)cc1
InChIKey: QEJXKNYSDSTEDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.9, ALogP 5.91, HBA 5, HBD 0, PSA 65.49, QED 0.27
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc(Br)cc1
InChIKey: CPHJFOQNOWEJIZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.2, ALogP 3.16, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CCOc1ccccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1
InChIKey: DMPFSGIQUZBULO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 335.41, ALogP 3.76, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)c(OC)c1
InChIKey: FRPLMVQTEVXJCG-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 455.56, ALogP 1.91, HBA 8, HBD 1, PSA 89.05, QED 0.65
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCc3ccc(OC)cc3OC)ccc2Sc2ccccc21
InChIKey: JGVJHQLFVGNKFP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.6, ALogP 6.06, HBA 5, HBD 1, PSA 59.92, QED 0.44
Compound (SMILES): CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1C1CCCCC1
InChIKey: PHKDPTVXVFILDF-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 362.52, ALogP 5.06, HBA 3, HBD 1, PSA 36.85, QED 0.7
Compound (SMILES): C=CCn1c(COc2ccccc2OC)nc2ccccc21
InChIKey: RJZNJIIDNJHVER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.35, ALogP 3.81, HBA 4, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCC3)cc1
InChIKey: YWULFSNNKMSYHD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.59, ALogP 5.3, HBA 7, HBD 2, PSA 85.89, QED 0.4
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: AWEALIWNOKTYPF-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 347.47, ALogP 3.61, HBA 4, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCC(n2nnc3cc(C)ccc32)CC1
InChIKey: BQULFGHEAXSVFX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.46, ALogP 4.01, HBA 5, HBD 1, PSA 72.28, QED 0.74
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1
InChIKey: KEIZIRWXGHMDCU-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 387.39, ALogP 2.46, HBA 7, HBD 1, PSA 103.17, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1N
InChIKey: FDTJXJNAWWVIKC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 187.25, ALogP 2.07, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCCC(C(=O)N4CCCC4)C3)C2=O)cc1
InChIKey: BYIHSXYESMVLOR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.52, ALogP 2.44, HBA 5, HBD 0, PSA 70.16, QED 0.67
Compound (SMILES): CCN(CC)c1nc2nonc2nc1N(CC)CC
InChIKey: FRHNBQMVGPASGZ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.33, ALogP 1.71, HBA 7, HBD 0, PSA 71.18, QED 0.79
Compound (SMILES): CCNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: KQLQANLLZHWFGV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.37, ALogP 2.13, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
InChIKey: ABMSWFNHAMCNMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.44, ALogP 3.39, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2nc1O)N1CCCc2ccccc21
InChIKey: OBEMRKYCAAVCHH-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 442.57, ALogP 4.92, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): c1ccc(N2CCN(c3ncccn3)CC2)cc1
InChIKey: VSIGMDQROHKZKN-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 240.31, ALogP 1.8, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2n(C)c1=O
InChIKey: LWIKHGZXLFCVJJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.39, ALogP 0.77, HBA 8, HBD 1, PSA 108.63, QED 0.71
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)N(CC)c3cc(C)ccc3C)c(=O)c21
InChIKey: NMXHWEFWMKLYIK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.53, ALogP 4.43, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): COc1cc(OC)c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)n(C)c2c1
InChIKey: OURHBVQPRVYDIX-INIZCTEOSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 382.42, ALogP 2.62, HBA 5, HBD 2, PSA 89.79, QED 0.66
Compound (SMILES): Cc1ccc(CNC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1
InChIKey: PBIJSECVUVHBIZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.43, ALogP 2.61, HBA 5, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): CCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccco2)ccc1O
InChIKey: RIXVBGIRUBSTGG-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 435.41, ALogP 4.37, HBA 6, HBD 1, PSA 93.12, QED 0.5
Compound (SMILES): COc1ccc(N=C(S)NCCc2ccccc2)c(C)c1
InChIKey: NXDBRDSORYMRGM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.43, ALogP 3.75, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): COC(=O)CSC(=S)N1C(C)CCCC1C
InChIKey: XYMBVLYWOBXTEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.41, ALogP 2.44, HBA 4, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): O=C(NCc1nnnn1-c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: OJKLIEKPXMHTPJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.46, ALogP 0.75, HBA 8, HBD 1, PSA 119.31, QED 0.59
Compound (SMILES): Cc1ccc2nc(-c3ccc4c(c3)NC(=O)CO4)cn2c1
InChIKey: RUIVPKHWWWKTPM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.3, ALogP 2.64, HBA 4, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): COc1cccc2cc(C(=O)N(Cc3cccs3)CC3CCCO3)c(=O)oc12
InChIKey: PFDZQQDSAJFVLK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.47, ALogP 3.68, HBA 6, HBD 0, PSA 68.98, QED 0.59
Compound (SMILES): Fc1ccc(CCN=C(S)Nc2ccc(F)cc2)cc1
InChIKey: QNVHLNBKRZEHAP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.35, ALogP 3.91, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1
InChIKey: WHTLXIVZRHZQTJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.5, ALogP 0.78, HBA 10, HBD 0, PSA 86.76, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: PBQVLNQWKBNZGK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.37, ALogP 3.18, HBA 3, HBD 2, PSA 54.35, QED 0.39
Compound (SMILES): COc1cc(C(=O)O)cc(NC(=O)c2cccs2)c1OC
InChIKey: QUZCEXGURFAJGD-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 307.33, ALogP 2.72, HBA 5, HBD 2, PSA 84.86, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)cc1NCc1ccccc1
InChIKey: HEIRQJHDFYXJON-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.36, ALogP 3.81, HBA 4, HBD 1, PSA 58.41, QED 0.67
Compound (SMILES): Cl.OCCN1CCN(CCCc2c3c(cc4c2CCC4)CCC3)CC1
InChIKey: DPRQRGHQHHKWEY-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 328.5, ALogP 2.21, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CC(C)CC(=O)Nc1ccccc1N1CCOCC1
InChIKey: FVPLZBYNBKGRGD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 262.35, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)CSc2n[nH]c3c4cc(F)ccc4nc-3n2)cc1
InChIKey: PZBSYXBAKYNKRT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.43, ALogP 2.46, HBA 6, HBD 3, PSA 112.66, QED 0.35
Compound (SMILES): CCc1cccc(CC)c1N(COC)C(=O)Cn1c(C)nc2ccccc21
InChIKey: PBWDTCMYCWKMDA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.48, ALogP 4.11, HBA 4, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)c1
InChIKey: LJTVDPOKWKJYBL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.45, ALogP 3.75, HBA 4, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): COc1cccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
InChIKey: IQZLPMALJLUKGJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.98, ALogP 3.08, HBA 7, HBD 0, PSA 79.81, QED 0.58
Compound (SMILES): Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: STEXEUVMBCWSQH-FQEVSTJZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.48, ALogP 3.17, HBA 5, HBD 2, PSA 105.84, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2csc3c2CCCCC3)c(OC)c1
InChIKey: YFPLVEWJPAPYGA-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 331.44, ALogP 4.29, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COC(=O)/C(C#N)=C1/SC=C(C)N1c1ccccc1
InChIKey: WQXDBLHDFLNWFB-OUKQBFOZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.33, ALogP 3.01, HBA 5, HBD 0, PSA 53.33, QED 0.47
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(C)c1Oc1ccccc1O
InChIKey: RCROWWJZFXZSGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 4.6, HBA 6, HBD 1, PSA 60.17, QED 0.59
Compound (SMILES): CN(C)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
InChIKey: WQCOWSOFAMGWQM-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. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CC(=O)C(C(c1ccccc1)c1c[nH]c2ccccc12)[N+](=O)[O-]
InChIKey: SDCZYZSAOUVSNO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.34, ALogP 3.53, HBA 3, HBD 1, PSA 76, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5ccco5)C4)nc32)cc1
InChIKey: FMCDVWQWVICLKW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.54, ALogP 3.89, HBA 8, HBD 1, PSA 110.17, QED 0.49
Compound (SMILES): CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIKey: CWOOEMGRQIWDNT-GOSISDBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.85, ALogP 4.12, HBA 3, HBD 3, PSA 83.22, QED 0.6
Compound (SMILES): CN1C(=O)NC(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])C1=O
InChIKey: GUTFXWGJLKVBNU-AGLLBGTNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.26, ALogP 1.24, HBA 5, HBD 1, PSA 109.62, QED 0.39
Compound (SMILES): Cc1ccn2cc(C(=O)Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: APUUECPWKWAHRG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 2.67, HBA 5, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): CC(=O)c1cc(C#N)c(NCCCN(C)C)nc1C
InChIKey: ZAEFHJGTOBVSNT-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 260.34, ALogP 1.83, HBA 5, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccco2)C1=O
InChIKey: XKSZXIXQQVPLER-RVDMUPIBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.32, ALogP 3.16, HBA 5, HBD 0, PSA 59.75, QED 0.5
Compound (SMILES): CC1CN(C)CCC1OC(=O)c1ccccc1.Cl
InChIKey: RYEFTQLNVUFRQS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 233.31, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c(C)c2O)cc1
InChIKey: HWTDFMXMFBHMJX-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 481.98, ALogP 4.3, HBA 6, HBD 2, PSA 109.77, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3[nH]ncc3CN3CCCCO3)ccc2c1
InChIKey: CJFOCZNFHBNDPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 3.77, HBA 4, HBD 1, PSA 50.38, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1cccs1
InChIKey: KYJJHISSUPYHOC-CMDGGOBGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 243.33, ALogP 3.71, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=c1c2ccccc2c(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIKey: JESWQTSJOGWRKD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.82, ALogP 4.77, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)Nc1cnc2ccccc2c1
InChIKey: YRXXNNFAXKOYEQ-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 294.31, ALogP 3.06, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Cc1ccc(-c2c[n+](CC(=O)Nc3ccccc3C)c3n2CCC3)cc1.[Cl-]
InChIKey: ADLVYBREKYCYEL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.45, ALogP 3.64, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): COC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: QEVVWQMLRGPHMT-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 294.31, ALogP 2.24, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIKey: NIJGYMNCBQYNEW-GDNBJRDFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.42, ALogP 1.22, HBA 6, HBD 3, PSA 138.67, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1
InChIKey: KAGLRGADBKDSIQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.55, ALogP 2.88, HBA 8, HBD 1, PSA 100.27, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)cc1Cl
InChIKey: BGZOCEHBINYMRQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.93, ALogP 3.3, HBA 6, HBD 0, PSA 75.88, QED 0.61