lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCCC4)CC3)ccc21
InChIKey: OVBMGVIPFDQKQE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.63, ALogP 3.23, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): CCO.Cc1nn(-c2ccccn2)c2c1C(c1ccsc1)C1=C(O)CCCC1=N2
InChIKey: CURHEEGOOQAQFE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.46, ALogP 4.85, HBA 6, HBD 1, PSA 63.3, QED 0.71
Compound (SMILES): CCCSc1n[nH]c(NC(C)=O)n1
InChIKey: QURASSNYVOMDDW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.27, ALogP 1.27, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)c1
InChIKey: QODORGMQBDYQAY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 2.97, HBA 7, HBD 2, PSA 83.2, QED 0.69
Compound (SMILES): CN(C)c1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIKey: PHNKKLDMLMQQKH-PKNBQFBNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.29, ALogP 2.79, HBA 4, HBD 0, PSA 51.31, QED 0.62
Compound (SMILES): CN1CCCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: VWJAYGIZVFLNFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.21, ALogP 3.13, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CCO
InChIKey: KFWNBYBFNOSCHQ-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 307.35, ALogP 0.16, HBA 7, HBD 3, PSA 104.94, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccccc2Cl)cc1
InChIKey: GRRQWZPPMPVJEY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.88, ALogP 1.58, HBA 5, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)s2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: VPGYUBSMDLWNDD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 337.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): CCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: BAHGZFZWQBVNHA-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 325.37, ALogP 3.37, HBA 4, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): CC(C)C(C)NC(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: HUCFUQAPVRPRBK-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 297.4, ALogP 3.89, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc2-c2ccc(OC)cc2)cc1
InChIKey: OYJORASQBXOOJA-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 526.54, ALogP 5.97, HBA 7, HBD 1, PSA 86.23, QED 0.28
Compound (SMILES): CCOc1cc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc(Cl)c1OC
InChIKey: YNOCREMKQGJTAJ-VOTSOKGWSA-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 393.82, ALogP 3.21, HBA 6, HBD 1, PSA 87, QED 0.52
Compound (SMILES): COc1cc2nc(S)nc(NCC3CCCO3)c2cc1OC
InChIKey: CTYSCOMGJSFQHS-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 321.4, ALogP 2.53, HBA 7, HBD 2, PSA 65.5, QED 0.65
Compound (SMILES): OCCCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1cccs1)N2
InChIKey: FRMVANCOFLWPPG-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 372.88, ALogP 3.97, HBA 6, HBD 2, PSA 62.97, QED 0.71
Compound (SMILES): CC(=O)C1=C(O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O
InChIKey: SZINUGQCTHLQAZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.39, ALogP 2.83, HBA 3, HBD 2, PSA 73.4, QED 0.79
Compound (SMILES): c1ccc(N2CCN(c3ccc4nncn4n3)CC2)nc1
InChIKey: NSRQVSWZAROVMO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.32, ALogP 0.85, HBA 7, HBD 0, PSA 62.45, QED 0.69
Compound (SMILES): COc1ccc(-n2cc3ccc([N+](=O)[O-])cc3n2)cc1
InChIKey: LPNLUZLKFOTQRF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 269.26, ALogP 2.94, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(C)cc2C)c(OC)c1
InChIKey: JVIMFFXXIGWLHG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 379.44, ALogP 2.34, HBA 5, HBD 3, PSA 105.76, QED 0.67
Compound (SMILES): CCCCCCCC[n+]1cccc(C(=O)N2c3c(O)nc(N)nc3NC(C)C2C)c1.[I-]
InChIKey: QTGYNQBDXIEPHR-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.55, ALogP 3.26, HBA 6, HBD 3, PSA 108.25, QED 0.45
Compound (SMILES): O=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)Cc1ccccc1
InChIKey: OXVIPFYPSAGJTP-VWLOTQADSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 430.62, ALogP 5.12, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(NC(=O)C4CCCO4)cc3)nc2c1
InChIKey: LAIWVHLQXOQFKD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.38, ALogP 3.66, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCc1cccc2c(O)c(C(=O)N3CCCCCC3)cnc12
InChIKey: AEHSOWPYNHBSFZ-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 298.39, ALogP 3.52, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1
InChIKey: CELUMUVSSNCHHJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 2.63, HBA 7, HBD 0, PSA 79.01, QED 0.5
Compound (SMILES): Cc1ccc(-n2c(SCc3ccccc3F)nc3[nH]ncc3c2=O)cc1Cl
InChIKey: TUXIRDLLDIQJOC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.87, ALogP 4.5, HBA 5, HBD 1, PSA 63.57, QED 0.4
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccccc1
InChIKey: BKNCKUPTAVGZJL-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 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 214.27, ALogP 2.49, HBA 2, HBD 1, PSA 34.03, QED 0.82
Compound (SMILES): O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: PPMWRZVEJXTYHD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.74, ALogP 3.81, HBA 5, HBD 1, PSA 77.13, QED 0.73
Compound (SMILES): CN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21
InChIKey: OXPGJYNPCBJVCP-PFONDFGASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.49, ALogP 2.88, HBA 5, HBD 1, PSA 77.92, QED 0.46
Compound (SMILES): CCOc1ccccc1Nc1nc2ccccc2[nH]1
InChIKey: MHDRXRCSSCURNQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.31, ALogP 3.71, HBA 3, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)cc1
InChIKey: FVICVPVMBJOCFF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 4.48, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1
InChIKey: KISJEWBVUOGFDU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.79, ALogP 3.13, HBA 5, HBD 2, PSA 88.91, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccccc1SN(Cc1ccccc1)c1ccccn1
InChIKey: NMXBZXWCFUWXIY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.4, ALogP 4.7, HBA 5, HBD 0, PSA 59.27, QED 0.37
Compound (SMILES): O=C(Oc1cc(=O)oc2ccccc12)c1cccnc1Cl
InChIKey: JPKAQKQEQUIEHR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.69, ALogP 3.06, HBA 5, HBD 0, PSA 69.4, QED 0.41
Compound (SMILES): COc1cc2c(=O)n(CCC(=O)NCC3CCCO3)c(=O)n(CC(=O)Nc3ccc(C)cc3C)c2cc1OC
InChIKey: WLDLMSPRSLPOQM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 538.6, ALogP 2.12, HBA 9, HBD 2, PSA 129.89, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3nnc(C)s3)cc2)cc1
InChIKey: SNDMUFIJXUQFQF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.49, ALogP 4.7, HBA 5, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): COCCN1C(=O)N(c2cccc(C)c2)C(=O)C1CC(=O)Nc1ccc(F)cc1
InChIKey: YHDDLOUMCRPKFH-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 399.42, ALogP 2.95, HBA 4, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): Cc1ccc(CNC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)cc1
InChIKey: LOCLBDJAIVZBKV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 357.48, ALogP 3.65, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(C)=O)CC2
InChIKey: GTPIGVWMGVFDIB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 369.46, ALogP 3.85, HBA 4, HBD 0, PSA 48, QED 0.8
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3cccc(F)c3)cc1CC2
InChIKey: JSQCZEWDCKUEJX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.49, ALogP 2.48, HBA 6, HBD 1, PSA 89.6, QED 0.64
Compound (SMILES): CN(C)C=O.COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC
InChIKey: YRGPENNJDOQRDK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 510.57
Compound (SMILES): COc1ccc(C2CC(C)=C(C#N)S(=O)(=O)C2C#N)cc1
InChIKey: IBNTYHCLZQUSPL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.36, ALogP 2.29, HBA 5, HBD 0, PSA 90.95, QED 0.84
Compound (SMILES): CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc12
InChIKey: LAMYSANYICSXHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.39, ALogP 4.19, HBA 4, HBD 1, PSA 76.38, QED 0.71
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: GGLVJPYLWWVHII-UXBLZVDNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.55, ALogP 3.73, HBA 7, HBD 0, PSA 66.46, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CSC(C)C(=O)NCCc2ccccn2)cc1
InChIKey: KBDNOEXESGQVJH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.48, ALogP 2.81, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccco2)Cc2ccc(C)o2)cc1
InChIKey: GHERKFOHYGKJJW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 325.36, ALogP 4.03, HBA 4, HBD 0, PSA 55.82, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(n3cnc4cc(F)ccc43)CC2)cc1
InChIKey: LUQOFXNIKAEUIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 32230 nM (pChEMBL 4.489999771118164)
Descriptors: MW 416.48, ALogP 3.16, HBA 5, HBD 1, PSA 84.3, QED 0.71
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c1
InChIKey: JJLAFIAUZCPOBU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.51, ALogP 3.65, HBA 4, HBD 1, PSA 71.41, QED 0.72
Compound (SMILES): O=C(O)C1CSC(c2ccccc2)N1C(=O)c1ccco1
InChIKey: OIUUJKNSBVBZHG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.34, ALogP 2.62, HBA 4, HBD 1, PSA 70.75, QED 0.94
Compound (SMILES): CNC(=O)CN1C(=O)CSc2nc(C)cc(C)c21
InChIKey: JFZYLLWDGJSRLQ-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 265.34, ALogP 0.88, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(CSc1ccc(Br)cc1)NCC(c1ccco1)N1CCCCC1
InChIKey: AAUKJULPRYSWBM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.38, ALogP 4.48, HBA 4, HBD 1, PSA 45.48, QED 0.67
Compound (SMILES): Cc1c(NC(=O)C(C)Oc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: ASXNNCRWTFBNIX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.44, ALogP 2.83, HBA 7, HBD 1, PSA 91.04, QED 0.55
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2[nH]cnc3nncc2-3)sc2c1CCC(C)C2
InChIKey: WDVACORMOUBMRH-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 431.54, ALogP 3.4, HBA 8, HBD 2, PSA 109.86, QED 0.35
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCN(S(C)(=O)=O)CC1
InChIKey: WYDWQCMWDIDFJE-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 341.39, ALogP 0.58, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c(=O)c2ccccc12
InChIKey: NZVDHFVMZUBELK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.28, ALogP 2.39, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): O=c1c2cc(Cl)cc(Cl)c2nc(CN2CCOCC2)n1-c1ccccc1F
InChIKey: MQXYOHZOSGATAO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.26, ALogP 3.66, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: OLCWIBVMBYHQCI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.38, ALogP 3.38, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)N3CCCC3)c3ccccc3n2)cc1
InChIKey: BYWDWBUWNIPNSR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.44, ALogP 3.69, HBA 5, HBD 0, PSA 68.73, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)OC(C)(C)OC1=O
InChIKey: YCVJURGFNFNXHM-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 289.33, ALogP 1.81, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CCCN1CCN(CC(=O)Nc2nncs2)CC1
InChIKey: UKHPFCRZQMQPJW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.37, ALogP 0.5, HBA 6, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: CJSMAEYEMRJHCK-YLCFAWABSA-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 926.13, ALogP 3.15, HBA 9, HBD 11, PSA 289.73, QED 0.05
Compound (SMILES): CCCCn1cnc2cc(NCc3ccc(OCC)cc3)ccc21
InChIKey: JOYDHLNNBYNIHE-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 323.44, ALogP 4.85, HBA 4, HBD 1, PSA 39.08, QED 0.64
Compound (SMILES): CCCNC(=O)CN(C)S(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: WHHZGMPSADINNV-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 312.44, ALogP 1.76, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(-n2cnnc2)ccc1Cl
InChIKey: BJMCWNFGTOXTLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.94, ALogP 5.76, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCCC1
InChIKey: BORHCAJNMYUXSJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.54, ALogP 3.78, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): O=C(CC(O)(c1ccccc1)C(F)(F)C(F)F)c1cccs1
InChIKey: NQEQEWWIEDXSKV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.32, ALogP 4.11, HBA 3, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)cc1
InChIKey: JLVMMBUQWNWFSM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 385.42, ALogP 5.31, HBA 4, HBD 1, PSA 68.54, QED 0.46
Compound (SMILES): COC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21
InChIKey: JMVFUERTWGQOCW-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 341.33, ALogP 0.58, HBA 10, HBD 1, PSA 125.19, QED 0.68
Compound (SMILES): COc1ccc2[nH]c(C(C)O)nc2c1
InChIKey: JQWUCRAPWREFES-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 192.22, ALogP 1.62, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12
InChIKey: HIHQVZHVAGTQBZ-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 286.29, ALogP 1.76, HBA 6, HBD 1, PSA 93.9, QED 0.73
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1CC(=O)Nc1ccc(C)cc1C
InChIKey: VSJSEZXMBWDUSL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.41, ALogP 4.43, HBA 5, HBD 1, PSA 73.47, QED 0.53
Compound (SMILES): CCOc1ccc(OCCOCCn2ccnc2)cc1
InChIKey: LHOTXXMERIQQDK-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 276.34, ALogP 2.38, HBA 5, HBD 0, PSA 45.51, QED 0.66
Compound (SMILES): CCOc1ccccc1C1CC(c2ccc(Cl)cc2)Nc2nc(N)nn21
InChIKey: ARYOBPOTXHSXCA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  11884 nM (pChEMBL 4.925000190734863)
Descriptors: MW 369.86, ALogP 4.06, HBA 6, HBD 2, PSA 77.99, QED 0.72
Compound (SMILES): CCCCN(CC)CCCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: MBKLKGGOYNYQAP-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 456.7, ALogP 4.5, HBA 5, HBD 2, PSA 47, QED 0.24
Compound (SMILES): CCCCCCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: FIZUMWMGEOMWJC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.33, ALogP 4.36, HBA 5, HBD 2, PSA 120.95, QED 0.34
Compound (SMILES): N#CSCC(=O)c1cccc2ccccc12
InChIKey: VXWSXLFEJJRUIT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.29, ALogP 3.24, HBA 3, HBD 0, PSA 40.86, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1
InChIKey: FYGLIUBZOQDEEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.36, ALogP 3.09, HBA 6, HBD 1, PSA 94.07, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc(C(=NCc2ccccc2)NO)c1
InChIKey: HACYWSMHFWHIJM-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 271.28, ALogP 2.52, HBA 4, HBD 2, PSA 87.76, QED 0.39
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)N2CC(C)OC(C)C2)c(C(=O)OC)c1C
InChIKey: SFSQREXTIJEFJC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.47, ALogP 1.43, HBA 8, HBD 0, PSA 99.21, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2ccc(OCC(=O)NCc3ccco3)cc12
InChIKey: XDJKCHNKPXQUEW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 313.31, ALogP 2.39, HBA 5, HBD 1, PSA 81.68, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(CCCCC(=O)NCCc2ccccc2)c(=O)c2ccccc21
InChIKey: IVCKOVQHDSQKGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.59, ALogP 4.05, HBA 5, HBD 1, PSA 73.1, QED 0.36
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1
InChIKey: JYCAGVHPWSSOOT-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 327.73, ALogP 4.22, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2nc3c(O)nc(O)nc3[nH]2)cc1
InChIKey: WRIWGGIOJCHIRO-ZCXUNETKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.31, ALogP 0.83, HBA 9, HBD 4, PSA 179.8, QED 0.51
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(CN2CCOCC2)cc1
InChIKey: JVKMDAQMPNCPNK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.29, ALogP 3.84, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1cc(SC)ccc1C(=O)OCc1nc(O)c2sccc2n1
InChIKey: VTBPTGAWQLSYTP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 3.48, HBA 8, HBD 1, PSA 81.54, QED 0.55
Compound (SMILES): COc1ccccc1-c1nccc(NCc2cccnc2)n1
InChIKey: YEMOXBRLYKUJSM-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 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): Cc1c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)oc2ccc(F)cc12
InChIKey: KTKJIFPJRIMUNQ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.45, ALogP 6.41, HBA 4, HBD 1, PSA 55.13, QED 0.38
Compound (SMILES): CCS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCCCC1
InChIKey: QPDOIAKABYIGBE-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 335.43, ALogP 1.84, HBA 5, HBD 0, PSA 72.27, QED 0.85