lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccnc1N=C(S)NC1CCCCC1
InChIKey: FPDAHZLRNHLNRR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.39, ALogP 2.71, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): Cc1ccccc1CN1CCNC(=O)C1CC(=O)O
InChIKey: DOQDFWIQOVQQIL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.31, ALogP 0.77, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): CCOc1ccccc1/C=C/c1cc(C(=O)O)c2ccccc2n1
InChIKey: HSSKNEVBSSEPFM-VAWYXSNFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.36, ALogP 4.5, HBA 3, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCC2
InChIKey: PEWZAHHNBHRNRF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.59, ALogP 1.82, HBA 8, HBD 1, PSA 111.97, QED 0.68
Compound (SMILES): Cc1nc(-n2nnc3ccccc32)c2c3c(sc2n1)CCCC3
InChIKey: FBJFTPMVNFIJDD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.41, ALogP 3.61, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): C=CCNC(S)=Nc1ccc(C)cc1[N+](=O)[O-]
InChIKey: BRXKFUJEGHSWGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.31, ALogP 2.6, HBA 3, HBD 2, PSA 67.53, QED 0.22
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C(C)=C\C
InChIKey: RVGGCRQPGKFZDS-AKRYRNCVSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 426.47, ALogP 4.39, HBA 7, HBD 0, PSA 92.04, QED 0.4
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: YAFQMPJWKLIAPQ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.85, ALogP 3.08, HBA 4, HBD 2, PSA 86.71, QED 0.85
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cccc(C)c2nc1O)N1CCCC1
InChIKey: CBNQSAKMAHNIOE-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 380.5, ALogP 3.57, HBA 7, HBD 1, PSA 79.96, QED 0.73
Compound (SMILES): CCOc1ccc2oc(C(=O)OCC(=O)NC3CC3)c(C)c2c1
InChIKey: CIPCOPLPRQHSES-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.77, QED 0.83
Compound (SMILES): CC1CCCN(CCCNC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)C1
InChIKey: YPDOTTVWNYUIFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.91, ALogP 3.07, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c(C)n1CC1CCCO1
InChIKey: WAZFPBDGIIFHEO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.49, ALogP 2.93, HBA 5, HBD 1, PSA 80.64, QED 0.59
Compound (SMILES): CCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIKey: USPONIIDTPKNCY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 313.39, ALogP 3.06, HBA 7, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): NC(=O)c1cccnc1Nc1ccccc1Cl
InChIKey: ZKRKZJWVTGZJPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.69, ALogP 2.58, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccccc2C)c1
InChIKey: VHTSKMHKLINOAO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.31, ALogP 3.16, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): COc1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: WKJZBKCRWADDHU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.27, ALogP 3.21, HBA 3, HBD 0, PSA 30.82, QED 0.81
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)CC1
InChIKey: DRSSQMHVFMJIIS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 416.46, ALogP 3, HBA 7, HBD 1, PSA 118.54, QED 0.68
Compound (SMILES): CCOC(=O)C1CCCN(Cc2cc(OC)c(O)c(OC)c2)C1
InChIKey: UYHHBIMZDYSKCQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.39, ALogP 2.18, HBA 6, HBD 1, PSA 68.23, QED 0.81
Compound (SMILES): CC(C)c1ccccc1N=C(S)NC1CCN(Cc2ccccc2)CC1
InChIKey: QQWPAAYLSWYFAO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.56, ALogP 4.98, HBA 2, HBD 2, PSA 27.63, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccccc2)cc1C
InChIKey: RLBHIGREWKWORS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.36, ALogP 3.49, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(C)c1
InChIKey: NAVKOJFODXSMAW-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 385.42, ALogP 3.75, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): CCn1cc(C(=O)NCc2ccccc2)c2ccccc21
InChIKey: NWJNLKLBPHLUEG-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 278.36, ALogP 3.59, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1
InChIKey: AAFZDYDDZPHGMB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.54, ALogP 3.64, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CN1CCc2nc3ccc(F)cc3c(C(N)=O)c2C1.Cl
InChIKey: HUKKGKIBVPRRFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.28, ALogP 1.46, HBA 3, HBD 1, PSA 59.22, QED 0.84
Compound (SMILES): NC(=O)c1sc2nc3c(cc2c1N)CCC3
InChIKey: GDUUOIZUFZGNSS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.3, ALogP 1.47, HBA 4, HBD 2, PSA 82, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)OCc1ccccc1
InChIKey: ZXQWLUQGDWFWQT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.45, ALogP 4.18, HBA 7, HBD 0, PSA 81.44, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)n1
InChIKey: UDKRKZCIIFFUBU-CMDGGOBGSA-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 456.52, ALogP 3.49, HBA 7, HBD 1, PSA 118.54, QED 0.6
Compound (SMILES): COc1cc(C)nc(NS(=O)(=O)c2ccccc2)n1
InChIKey: ZYCLWFHJQNMCSK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.32, ALogP 1.59, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1
InChIKey: MDRHTSRAVDFVGT-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.43, ALogP 3.93, HBA 4, HBD 2, PSA 71.33, QED 0.7
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)CC(=O)Nc1ccc(Br)cc1F
InChIKey: ADAWEDHQZXBZLR-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1329 nM (pChEMBL 5.875999927520752)
Descriptors: MW 436.33, ALogP 4.19, HBA 3, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1C
InChIKey: WGSCKEBSIIZIMG-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 288.4, ALogP 3.2, HBA 6, HBD 1, PSA 43.6, QED 0.74
Compound (SMILES): Cc1ccc(C)c(C(=O)CSc2nnnn2C(C)C)c1
InChIKey: MCWFLDYXIGHLCQ-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 290.39, ALogP 2.85, HBA 6, HBD 0, PSA 60.67, QED 0.63
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCCc2ccccc2)c1C
InChIKey: SKOOSUKEULZCJT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.36, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)C1CCCCC1
InChIKey: RJKSUFSHJKUPEX-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 271.32, ALogP 3.31, HBA 3, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): CN(C)CCCN(C(=O)c1sc2ccccc2c1Cl)c1nc2c(F)cccc2s1.Cl
InChIKey: VFNKPVFGJTVKRR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.99, ALogP 5.9, HBA 5, HBD 0, PSA 36.44, QED 0.37
Compound (SMILES): CC1CCCN(c2ccc3nc4ccccc4c(=O)n3n2)C1
InChIKey: GPVJMZRQOFDNNN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.36, ALogP 2.48, HBA 5, HBD 0, PSA 50.5, QED 0.65
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
InChIKey: YQWCYYGWDGXWFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 283.28, ALogP 2.55, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: HGFCYMKGYKNDMF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.44, ALogP 4.19, HBA 4, HBD 2, PSA 63.49, QED 0.53
Compound (SMILES): CCOc1ccccc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21
InChIKey: XRADAPAZKRUCTG-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 406.45, ALogP 3.01, HBA 8, HBD 2, PSA 103.19, QED 0.65
Compound (SMILES): CCOc1cccc(-c2csc(C3COc4ccccc4O3)n2)c1.Cl
InChIKey: JSAQBXWBKWJIRB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.42, ALogP 4.72, HBA 5, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): CC1CN(Cc2c(O)ccc3c2oc(=O)c2ccccc23)CC(C)O1
InChIKey: PDSWZIXYNCJANZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3060.66 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.39, ALogP 3.26, HBA 5, HBD 1, PSA 62.91, QED 0.57
Compound (SMILES): Cc1n[nH]c2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc12
InChIKey: VOXLBUWOUKPRSZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.15, ALogP 3.51, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(Br)cc3)CC21
InChIKey: XEJMLCKSFLPLAE-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 387.23, ALogP 3.77, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): Cn1ncc2c(Nc3cccc4ccccc34)ncnc21
InChIKey: HNZSQYGFRTWXFW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 275.31, ALogP 3.26, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): FC(F)(F)c1nnc2ccc(N3CCCCCC3)nn12
InChIKey: IVQNLZLTODPMKU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 285.27, ALogP 2.52, HBA 5, HBD 0, PSA 46.32, QED 0.81
Compound (SMILES): Cc1ccc(CSc2nc(O)c(C#N)c(-c3ccccc3)n2)cc1
InChIKey: IGLLWSDXUQFYMI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.42, ALogP 4.32, HBA 5, HBD 1, PSA 69.8, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1
InChIKey: DWLFIUXZAPCUFW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.47, ALogP 3, HBA 7, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): O=C(c1sc2ccccc2c1Cl)N1CCN(c2ncccn2)CC1
InChIKey: YHHUVJDWPFGKMW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.85, ALogP 3.31, HBA 5, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)CSCc1ccc([N+](=O)[O-])cc1)C(C)C
InChIKey: CQEYIXXYOGNZDA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.45, ALogP 3.62, HBA 4, HBD 1, PSA 72.24, QED 0.59
Compound (SMILES): Cc1cc(Cl)ccc1Oc1nc(-c2ccc(F)cc2)ccc1C#N
InChIKey: MGZAAXJGZDYWMW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.77, ALogP 5.51, HBA 3, HBD 0, PSA 45.91, QED 0.63
Compound (SMILES): CCc1ccc(S(=O)(=O)NCCc2cn3ccsc3n2)s1
InChIKey: MSISWOXXFIZXLW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.48, ALogP 2.54, HBA 6, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): CN(C)C=O.N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n1
InChIKey: XMYBYLBJUXFIPS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4972 nM (pChEMBL 5.300000190734863)
Descriptors: MW 595.03
Compound (SMILES): COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3C)sc2c1
InChIKey: ZDEZOWAOZLLYOL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.95, ALogP 5.33, HBA 7, HBD 0, PSA 57.01, QED 0.31
Compound (SMILES): O=C(O)C(=O)O.c1csc(-c2nnc(N3CCCCCC3)c3ccccc23)c1
InChIKey: BBCXTWBVXQJEIW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.44, ALogP 4.74, HBA 4, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): COc1cc2c3c(c1)c(C1=NC(=S)NC1=O)c(O)n3C(C)(C)C=C2C
InChIKey: RIBKGTLASHKIKA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.42, ALogP 2.71, HBA 5, HBD 2, PSA 75.85, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1OC
InChIKey: XKRZMFYVKQHCQZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.46, ALogP 4.64, HBA 8, HBD 1, PSA 91.8, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccccc1
InChIKey: BJILJJMNNNTOAK-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 436.45, ALogP 6, HBA 6, HBD 1, PSA 73.59, QED 0.32
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: VLCXDXFFPDVYSA-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 368.48, ALogP 3.95, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc2c3c(cccc13)CC2)c1ccc(F)cc1
InChIKey: HVYCNQRICXLIGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.38, ALogP 3.88, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1
InChIKey: QEIQAJJVOOSPCV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.45, ALogP 3.63, HBA 5, HBD 2, PSA 76.12, QED 0.66
Compound (SMILES): CCCCc1ccc(-c2ccc(Br)cc2)nc1
InChIKey: YHEMLKSKGNAPSO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.2, ALogP 4.85, HBA 1, HBD 0, PSA 12.89, QED 0.78
Compound (SMILES): CCc1cccc(C)c1N=C(S)NCc1cccn1C
InChIKey: XUAZDDKUQXFIIH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.43, ALogP 3.6, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c(CN3CCCC(C)C3)c(O)c2c1
InChIKey: ABDCMLARYPYEPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.4, ALogP 3.49, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: VGYFEDMTCLKKJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.5, ALogP 4.08, HBA 4, HBD 1, PSA 75.44, QED 0.8
Compound (SMILES): O=C(Nc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: WAEOSGYRCAFUIC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.36, ALogP 3.94, HBA 4, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C
InChIKey: BPYDDSGLEOEGOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.03, ALogP 3.44, HBA 7, HBD 2, PSA 96.33, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)on1
InChIKey: RGKKLAIZHZDSGP-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 allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  4220 nM (pChEMBL 5.375)
Descriptors: MW 398.49, ALogP 2.86, HBA 6, HBD 0, PSA 79.54, QED 0.67
Compound (SMILES): O=C(c1csc2ccccc12)n1cccn1
InChIKey: PMDFFILEMKLIDC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.28, ALogP 2.79, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Cc1cccnc1NCc1ccc(O)c2ncccc12
InChIKey: MGGAFSYXLMNOHY-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.32, ALogP 3.26, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): O=C(C1CCCCC1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1
InChIKey: DQWMZQZVUDMRAF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.96, ALogP 3.91, HBA 7, HBD 1, PSA 97.03, QED 0.64
Compound (SMILES): Cc1ccc(CSC2=NCCN2S(=O)(=O)c2ccccc2)cc1
InChIKey: YBTGRQVQDJGCQS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.48, ALogP 3.29, HBA 4, HBD 0, PSA 49.74, QED 0.85
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: ZSQVYAHFIPQNHM-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 382.39, ALogP 2.9, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): OC(COc1ccc2c(c1)CCC2)Cn1cnc2ccccc21
InChIKey: OZCCXUVVMPVMIB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.38, ALogP 2.96, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: PPAQPCTUYHOPLY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.24, ALogP 3.31, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1
InChIKey: MHUGYORHQLPQAO-QPJJXVBHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.23, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc2cc(Br)c[nH]c-2n1
InChIKey: WJPMNPBYYIALMI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.23, ALogP 1.44, HBA 6, HBD 2, PSA 96.97, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1nc[nH]n1
InChIKey: FBMPYFQVPSEWKQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.19, ALogP 2.08, HBA 3, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): CN1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: KYZWFXSCKYQHNK-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: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 127399.9 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 310.43, ALogP 3.11, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: KIKYCLDSJSLJCT-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 413.54, ALogP 3.45, HBA 4, HBD 1, PSA 71.41, QED 0.64
Compound (SMILES): O=C(CSc1nccc(-c2cccs2)n1)Nc1cccc(Cl)c1Cl
InChIKey: XSVUEKZLKVVBPA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.32, ALogP 5.24, HBA 5, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1[N+](=O)[O-].[Br-]
InChIKey: XPMQTQRLHLGYDB-UHFFFAOYSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.06, ALogP 3.6, HBA 3, HBD 0, PSA 64.09, QED 0.33
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)c2nc[nH]n2)s1
InChIKey: IXSXXZUTUOUROO-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.29, ALogP 0.01, HBA 8, HBD 2, PSA 122.75, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1
InChIKey: SEQDIZAAEQNBLK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 382.42, ALogP 2.06, HBA 4, HBD 3, PSA 99.77, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCCN1CCOCC1
InChIKey: OCCBEYIVJPPUMA-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11440 nM (pChEMBL 4.940000057220459)
Descriptors: MW 371.48, ALogP 3.16, HBA 6, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl
InChIKey: YISKFZSATOWGGN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.83, ALogP 2.9, HBA 7, HBD 1, PSA 87.61, QED 0.78
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIKey: CEQKPGJLQZCJMI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.35, ALogP 2.38, HBA 3, HBD 3, PSA 87.3, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(N)c(C(N)=O)c1C
InChIKey: TYAIJSWXQLXFRO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.27, ALogP 0.91, HBA 5, HBD 2, PSA 95.41, QED 0.75
Compound (SMILES): CCc1ccc(CN2CCN(C(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZEHHZNDQEGFUEW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.45, ALogP 3.14, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCCN(Cc2cccc(Cl)c2)C1.O=C(O)C(=O)O
InChIKey: KMSHQDCMXTVGLD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.9, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccn4)CC3)ccc2N1
InChIKey: UFMAKVSTVCPSKG-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 428.51, ALogP 1.68, HBA 5, HBD 2, PSA 108.47, QED 0.75
Compound (SMILES): O=C(Cc1cn2ccsc2n1)Nc1cccc2cnccc12
InChIKey: YOJJBMVDKPHKOO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 308.37, ALogP 3.13, HBA 5, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): COC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N
InChIKey: ZKPARJRYOCRTBT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 2.99, HBA 5, HBD 0, PSA 62.98, QED 0.64