lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)cc1OC
InChIKey: SQVQEPYBUYDLRQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.41, ALogP 2.77, HBA 7, HBD 1, PSA 103.8, QED 0.87
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)C2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1
InChIKey: DGXHJFFWVVGBOW-XLNRJJMWSA-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 457.58, ALogP 5.57, HBA 6, HBD 0, PSA 52.98, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIKey: UIRLZWWIUSOPEV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 452.55, ALogP 2.92, HBA 7, HBD 1, PSA 109.85, QED 0.41
Compound (SMILES): FC(F)(F)c1nc2cc(Cl)c[nH]c-2n1
InChIKey: QJYOCYOOZHULNN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.57, ALogP 2.58, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): COc1ccc(OC)c2c(N3CCN(C)CC3)cc(C(F)(F)F)nc12
InChIKey: VGSICGDXYTZNMG-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 355.36, ALogP 3.02, HBA 5, HBD 0, PSA 37.83, QED 0.85
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl
InChIKey: ZZYGOIINWVWMDQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.37, ALogP 4.24, HBA 5, HBD 0, PSA 84.66, QED 0.56
Compound (SMILES): CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: LNLUAOLCFPGIEA-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 327.45, ALogP 2.54, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): Cc1ccc2[nH]cc(CCCN3C(=O)c4ccccc4C3=O)c2c1
InChIKey: ZPSYXOOQSLRVBP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.38, ALogP 3.71, HBA 2, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)on1
InChIKey: DCHUNQWCICUXCJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.47, ALogP 2.41, HBA 6, HBD 2, PSA 132.36, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: JURORAJCGJSXPA-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 390.46, ALogP 2.28, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): CC1CCc2sc3ncnc(N4CCN(CCO)CC4)c3c2C1
InChIKey: RIRILCVWODUPJL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 332.47, ALogP 1.93, HBA 6, HBD 1, PSA 52.49, QED 0.93
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCCCC2)nc1)c1ccccn1
InChIKey: NMMJDUGVQCXDDF-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 324.38, ALogP 3.25, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1
InChIKey: IKGKUQUHHUPUEL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 402.24, ALogP 3.95, HBA 4, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): CC(C)(CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)CNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: QMUXASORLUENRK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.28, ALogP 4, HBA 6, HBD 2, PSA 144.48, QED 0.44
Compound (SMILES): CC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccccc4Cl)c3)C(=O)C2C1
InChIKey: QXCZNQCGLCNWOH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.86, ALogP 4.44, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1N1CCOCC1
InChIKey: WSAOVHLGDPNTQY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.35, ALogP 3.49, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)ccc1O
InChIKey: OVLXIQJVCKZUFX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.41, ALogP 1.02, HBA 7, HBD 2, PSA 99.54, QED 0.76
Compound (SMILES): O=C(Nc1nnc(C2CCCO2)s1)c1cccs1
InChIKey: FBJGAVUWYMPHHL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.36, ALogP 2.7, HBA 6, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1
InChIKey: DHKUPBDLGJRZED-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.97, ALogP 3.64, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccccn2)cc1
InChIKey: DJNRCKDNOWJBLA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.44, ALogP 1.63, HBA 4, HBD 2, PSA 88.16, QED 0.76
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1ccccc1
InChIKey: FECVWTWBRSSNCK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccccc3F)ccc21
InChIKey: SFXNSTZMEGGDOP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.41, ALogP 4.75, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccco2)cc1
InChIKey: QYWZMUCGXGPYQI-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 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)C2CC3Cn4c(nc5cc6ccccc6cc54)C3N2C)o1
InChIKey: FRAXAVQCOUNARD-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 400.48, ALogP 3.78, HBA 5, HBD 1, PSA 63.3, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIKey: IRBUKOYEHQIQRN-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.9, ALogP 1.4, HBA 8, HBD 1, PSA 105.46, QED 0.65
Compound (SMILES): COc1ccc(CN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c2ccc(F)cc2)cc1OC
InChIKey: STEDZWPRHYMDLE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.57, ALogP 5.7, HBA 7, HBD 1, PSA 93.48, QED 0.25
Compound (SMILES): Cc1ccccc1N/C(SCc1ccc(Cl)cc1)=C(/C#N)C(=O)NCc1ccco1
InChIKey: KMKVIZIVVPUGGP-BSYVCWPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.95, ALogP 5.64, HBA 5, HBD 2, PSA 78.06, QED 0.35
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1
InChIKey: HJVUKVXCNQHZHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.44, ALogP 2.41, HBA 5, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): NNC(=O)c1ncoc1-c1ccc(Cl)cc1
InChIKey: KFQZSOVNOURDLB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.65, ALogP 1.6, HBA 4, HBD 2, PSA 81.15, QED 0.47
Compound (SMILES): CN1C(C(=O)N2CCc3ccccc3C2)=CC(c2ccc(F)cc2)=NS1(=O)=O
InChIKey: RDEOAPUYPFRZQE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 399.45, ALogP 2.27, HBA 3, HBD 0, PSA 70.05, QED 0.78
Compound (SMILES): Nc1nonc1C(=O)NCCc1ccccc1
InChIKey: KIIUFXBAFXHMJP-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 = 7980.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.24, ALogP 0.62, HBA 5, HBD 2, PSA 94.04, QED 0.81
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2cccc3cccnc23)c(C)c1
InChIKey: BONBZRINXOFXQH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.42, ALogP 3.96, HBA 3, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)nc1C
InChIKey: MMXAUXKFCGYMOB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.52, ALogP 2.4, HBA 8, HBD 1, PSA 84, QED 0.69
Compound (SMILES): CC(=O)NCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIKey: ZWILOASDIIAYAJ-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 364.45, ALogP 2.5, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1sc(NC(=O)c2ccc(Br)s2)c(C(N)=O)c1C
InChIKey: NDHCOMJJJJHJMB-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 359.27, ALogP 3.54, HBA 4, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(C2CCCCC2)c1C
InChIKey: LPIUNPMNHUDECW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 261.36, ALogP 4.02, HBA 3, HBD 0, PSA 39.07, QED 0.77
Compound (SMILES): CC(Oc1ccccc1F)C(=O)/C=C/N(C)C
InChIKey: HYCKICMHCPYMRZ-CMDGGOBGSA-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 237.27, ALogP 2.24, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COc1ccc(C(NC(=O)c2ccco2)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: RQSZICUKOVXDQV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.43, ALogP 3.83, HBA 6, HBD 1, PSA 79.16, QED 0.62
Compound (SMILES): COc1ccc(N2C(=O)CSC2c2cccs2)cc1
InChIKey: QBICGKPVLXXOFT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.4, ALogP 3.54, HBA 4, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)c(OC)c1
InChIKey: JQXWYJCUDRTLMO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.48, ALogP 3.02, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccccc2NC(=O)C2=CSCCO2)cc1
InChIKey: JCXQIZJVJKHGNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.48, ALogP 3.56, HBA 5, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: HGMAEIAAMVYRPR-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 354.82, ALogP 2.78, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): N#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)sc2c(O)cc(O)nc12
InChIKey: AIQBYDDPXCYXJE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 425.41, ALogP 4.33, HBA 7, HBD 3, PSA 106.24, QED 0.54
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3cccc3C(=O)c3ccccc3C)CC2)c1
InChIKey: BGGROKMTIRYLKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 472.63, ALogP 3.97, HBA 5, HBD 1, PSA 57.58, QED 0.38
Compound (SMILES): CCOC(=O)c1c(Nc2nc(C)c(C(=O)NC)s2)sc(C)c1C
InChIKey: DLLXOBHVSHDZTN-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 11624 nM (pChEMBL 4.929999828338623)
Descriptors: MW 353.47, ALogP 3.41, HBA 7, HBD 2, PSA 80.32, QED 0.81
Compound (SMILES): CCOc1ccc(-n2c(O)nnc2SCC(=O)Nc2ccccc2C)cc1
InChIKey: HVUFFUHVUGMPTB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.46, ALogP 3.41, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): CC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21
InChIKey: RUCBLURAQJEHLA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.45, ALogP 5.12, HBA 4, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cc1
InChIKey: OHIGHSCMAQWNBZ-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 458.36, ALogP 3.93, HBA 5, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): CCn1cc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c(C)n1
InChIKey: WUAZRDCRKQYQNN-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 495.53, ALogP 4.11, HBA 8, HBD 1, PSA 91.16, QED 0.35
Compound (SMILES): COc1ccc2nc(O)c(CNc3ccccc3C)cc2c1
InChIKey: WJCIOIBAHFODJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.35, ALogP 3.87, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccccc1N1CCOCC1
InChIKey: UGSDZUCBZUKFNV-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 298.34, ALogP 3.13, HBA 4, HBD 1, PSA 50.8, QED 0.95
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSCc1ccccc1
InChIKey: BZNVWPBWSOLOHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.5, ALogP 3.88, HBA 5, HBD 1, PSA 72.24, QED 0.39
Compound (SMILES): COCc1cc(C)n(CC(=O)NCc2ccccc2)c(=O)c1C#N
InChIKey: IORNCEPPAFLWJR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.37, ALogP 1.49, HBA 5, HBD 1, PSA 84.12, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: NVIQLUZGRZNMNF-NHYWBVRUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.42, ALogP 1.45, HBA 4, HBD 3, PSA 102.68, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CC(c3ccccc3)CC2=O)cc1
InChIKey: KVSCGHAHMLVAMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.34, ALogP 2.85, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CC1CC(S)=Nc2ccccc2N1Cc1ccccc1
InChIKey: BIJCRLFOUUJECO-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 282.41, ALogP 4.45, HBA 2, HBD 1, PSA 15.6, QED 0.8
Compound (SMILES): CC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccccc1F
InChIKey: HFQHBWBLOYKBSF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.43, ALogP 4.71, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): COCCN1C(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2C1Nc1cccc(F)c1
InChIKey: CLVRIDXYFRNVDU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.45, ALogP 4.43, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CC(Sc1nnc(N)s1)c1ccccc1Cl
InChIKey: SHPPWRBIXFGFBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.8, ALogP 3.63, HBA 5, HBD 1, PSA 51.8, QED 0.87
Compound (SMILES): CC1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)C1CC1
InChIKey: KRMQQCCGPHSPRB-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 365.39, ALogP 3.27, HBA 4, HBD 0, PSA 83.76, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1
InChIKey: WFSBIPSDHMPQAF-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 463.56, ALogP 2.61, HBA 7, HBD 1, PSA 118.81, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCN2CC(C)OC(C)C2)c(C(=O)OCC)c1C.O=C(O)C(=O)O
InChIKey: KTJCDGZJGGWXSR-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 426.54, ALogP 2.85, HBA 8, HBD 1, PSA 94.17, QED 0.64
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1
InChIKey: PZOXRWHIFUFFGV-XNTDXEJSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 344.46, ALogP 3.65, HBA 5, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(Cl)cc1
InChIKey: FBXUDNFEBQMSFO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 236.66, ALogP 2.89, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): Cc1ccccc1/C=C/C12NC(=O)CN1c1ccccc1C2(C)C
InChIKey: DHHGZVYUCARAFR-OUKQBFOZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.42, ALogP 3.63, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCn1c(SCC(N)=O)nc2ccccc2c1=O
InChIKey: BNRQAMJBYLCOLJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.32, ALogP 0.99, HBA 5, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): Cc1ccc(C)c(CN2CCCNC2=O)c1
InChIKey: REFDXDITLMZMHO-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 218.3, ALogP 2.22, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: VWXODYQDROEWCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.2, ALogP 2.4, HBA 4, HBD 3, PSA 96.53, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)C1=Cc2ccccc2OC1
InChIKey: APLROQGNMZNGDV-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 320.18, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1ccc(-c2onc(C)c2-c2ccc3c(c2)OCCO3)c(O)c1
InChIKey: CUNGLMWGFPBDBG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.35, ALogP 3.8, HBA 6, HBD 1, PSA 73.95, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N(NC(=O)Oc2ccccc2)C(C)(C)C)cc1
InChIKey: BHIWEZVNAJWLGQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 342.4, ALogP 3.64, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): S=C(c1ccc(N2CCOCC2)cc1)N1CCOCC1
InChIKey: JOYAJPCOFDFIRL-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 292.4, ALogP 1.53, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): COc1ccc(Cn2c(C(C)C)nc3sc4ccccc4c(=O)c3c2=O)cc1
InChIKey: YDRYJDLVEMXMNL-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 392.48, ALogP 4.15, HBA 6, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): Cc1ccn2cc(CCNC(=O)CC3CCCCC3)nc2c1
InChIKey: PJEBAFWSSWJALO-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 299.42, ALogP 3.27, HBA 3, HBD 1, PSA 46.4, QED 0.92
Compound (SMILES): O=C(Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1)c1ccco1
InChIKey: HDCMQOAMCVCDEM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.72, HBA 5, HBD 3, PSA 83.37, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C/c2cccc(Cl)c2)Sc2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: LWKVKOWDANKBGD-NHDPSOOVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.94, ALogP 4.77, HBA 4, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): Cc1ccc(C)c(-c2csc(NC(=O)c3cnccn3)n2)c1
InChIKey: XLAHYWFATYBEAX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.38, ALogP 3.47, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccnc1
InChIKey: LJOBGVWJBHFIDA-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 257.25, ALogP 2.17, HBA 4, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): CCCc1cc(-c2[nH]ncc2-c2ccc(C(=O)OCC)o2)c(O)cc1O
InChIKey: HKTSJOVFAVYHKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.38, ALogP 3.88, HBA 6, HBD 3, PSA 108.58, QED 0.58
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccccc4OC(F)F)cc3)ccc12
InChIKey: LVRIMPXQCOURAE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 509.46, ALogP 5.08, HBA 7, HBD 1, PSA 104.07, QED 0.25
Compound (SMILES): O=C(CCc1nnc(CCCCc2ccccc2)o1)NCc1cccc(F)c1
InChIKey: NAIRBTHRQPYSJN-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 381.45, ALogP 4.02, HBA 4, HBD 1, PSA 68.02, QED 0.54
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
InChIKey: ABTALAXWNWMKCX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.5, ALogP 3.24, HBA 6, HBD 1, PSA 66.93, QED 0.62
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1
InChIKey: OZRWMBNSZPVBLJ-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 349.43, ALogP 3.4, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CC1CCN(c2c(NCc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c2=O)CC1
InChIKey: ZMPFYFSGKDKCDA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.47, ALogP 2.65, HBA 6, HBD 2, PSA 91.65, QED 0.59
Compound (SMILES): COCCCNC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIKey: ORKFLONQMSRCAR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.43, ALogP 4.39, HBA 5, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): O=C(NCCO)/C(=C\c1cccs1)NC(=O)c1cccs1
InChIKey: GCPCIPWRZXEAGF-PKNBQFBNSA-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 322.41, ALogP 1.69, HBA 5, HBD 3, PSA 78.43, QED 0.71
Compound (SMILES): Cc1nnc(NC(=O)CSc2nccn2-c2ccc(F)cc2)s1
InChIKey: XAIHGBYHUGZVTI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.42, ALogP 2.9, HBA 7, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCOCC1
InChIKey: IGFZZDOUZNXNML-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.42, ALogP 3.5, HBA 5, HBD 0, PSA 55.32, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)CNC1=O
InChIKey: AQCCHZKLKJJSAN-GJZGRUSLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 523.53, ALogP -1.22, HBA 8, HBD 8, PSA 247.46, QED 0.07
Compound (SMILES): CCn1cc(Br)c(C(=O)Nc2cccc(SC)c2)n1
InChIKey: YGEIQTBYSITAFE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.25, ALogP 3.64, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CC(C)C(CC(=O)N1CCCCC1)C1CCOC(C)(C)C1
InChIKey: DIWJCFXHCCDHOB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.47, ALogP 3.87, HBA 2, HBD 0, PSA 29.54, QED 0.79