lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCCS4)c1
InChIKey: AJFWAQWWMYFGPI-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 420.49, ALogP 3.49, HBA 7, HBD 1, PSA 78.15, QED 0.51
Compound (SMILES): CC(=O)N(c1ccccc1C)C1CCCC1
InChIKey: HKWUAIOYGINXAH-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 217.31, ALogP 3.29, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Oc1ccc2ccccc2c1CN1CC=C(c2ccccc2)CC1
InChIKey: OQTRVBKHPGYNMJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.42, ALogP 4.83, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCCCN(C(=O)/C=C/c1ccco1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: JJRNTSYCHYRPPA-CMDGGOBGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.44, ALogP 2.21, HBA 6, HBD 2, PSA 114.33, QED 0.69
Compound (SMILES): CCc1ccccc1N(CC(=O)N1CCCC1)S(C)(=O)=O
InChIKey: MXONRWWUUGUHBF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.42, ALogP 1.64, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)NCC4CCCO4)CC3)CC2)cc1
InChIKey: HEXJEWVECYZFRD-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 477.63, ALogP 1.93, HBA 5, HBD 1, PSA 96.02, QED 0.68
Compound (SMILES): Cc1ccccc1CSc1nc(O)c2c(n1)CCCC2
InChIKey: MLJNSHHBQZGBBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.4, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Fc1ccc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c(F)c1
InChIKey: XPSBAKMKUGRJCM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.29, ALogP 3, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccc3c(c2)CCCN3CC)cc1
InChIKey: HWSNJSSPPILWTJ-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 482.69, ALogP 4.39, HBA 5, HBD 1, PSA 40.21, QED 0.53
Compound (SMILES): Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1
InChIKey: LVOUSKOBBRMXTP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.57, ALogP 4.16, HBA 2, HBD 2, PSA 44.37, QED 0.78
Compound (SMILES): CCOc1cccc(OCC)c2c(C)[n+](CC3CCCO3)c(C)c1-2.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GAUGGMKZPAVUHN-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.45, ALogP 3.67, HBA 3, HBD 0, PSA 31.57, QED 0.76
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCN(CCCc2ccccc2)C1
InChIKey: PDROKFHXWVCFHH-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 350.51, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: GEWQIEWYEGXENC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 302.38, ALogP 4.45, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccco2)cc1OC
InChIKey: IZSNAFNJNPHZDR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.45, ALogP 3.54, HBA 5, HBD 3, PSA 92.6, QED 0.64
Compound (SMILES): CN1CC(c2ccccn2)C2(SC(=S)N(Cc3ccccc3)C2=O)C12C(=O)Nc1ccccc12
InChIKey: UKKCOOAIIPKUHB-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 = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.62, ALogP 3.76, HBA 6, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): O=C(NCc1cccs1)C1CC1
InChIKey: FOFXURIEGZCGDY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 181.26, ALogP 1.77, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): Cc1nc(O)c(C#N)c2c1COC(C)(C)C2
InChIKey: WQRQZMQBLXFWRN-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 218.26, ALogP 1.82, HBA 4, HBD 1, PSA 66.14, QED 0.72
Compound (SMILES): COC(=O)CN1C(c2ccccc2O)Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: WPFWCSCBLRIAOG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.34, ALogP 4.84, HBA 5, HBD 2, PSA 61.8, QED 0.55
Compound (SMILES): CCc1c(C(=O)Nc2ccc(OC)cc2)[nH]c(C)c1C(C)=O
InChIKey: VMKVKNSSNPLPBO-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 300.36, ALogP 3.35, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1nc2c(s1)CCCC2
InChIKey: HBXHOTRMRIBBHZ-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 446.6, ALogP 5.29, HBA 6, HBD 1, PSA 67.77, QED 0.32
Compound (SMILES): Cn1cc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)c2ccccc21
InChIKey: FXNNDIAXNWJHFT-LFIBNONCSA-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 432.94, ALogP 5.42, HBA 5, HBD 1, PSA 70.71, QED 0.34
Compound (SMILES): CN(C)C(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIKey: DVKAOEXHBWVCNT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.45, ALogP 3.54, HBA 5, HBD 0, PSA 46.09, QED 0.54
Compound (SMILES): COc1ccc(CCn2c(CO)cnc2S)cc1OC
InChIKey: HJEKSGLMWIKOKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 1.92, HBA 6, HBD 2, PSA 56.51, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)ONC2=NCCCCC2)cc1OC
InChIKey: HMTFFHGIPSGQFO-CSKARUKUSA-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 318.37, ALogP 2.74, HBA 6, HBD 1, PSA 69.15, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)s1
InChIKey: LVXYUNSCWCGALH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.37, ALogP 4.62, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COC(=O)Cn1nc(-c2ccc(C)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O
InChIKey: GUQQKMNETHZPBJ-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 415.47, ALogP 1.8, HBA 7, HBD 0, PSA 98.57, QED 0.59
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)ccc1O
InChIKey: GUYMXDPEPVWJPW-DHDCSXOGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.47, ALogP 2.73, HBA 7, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCN1CCN(C)CC1
InChIKey: VMDOUAQBNLDUDU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 450.59, ALogP 1.95, HBA 7, HBD 1, PSA 75.4, QED 0.57
Compound (SMILES): O=C(Cc1ccsc1)Nc1cc(F)ccc1F
InChIKey: HGRYVQBKXLVGFO-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 253.27, ALogP 3.21, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CCOc1ccccc1N=C(S)NCCc1ccc(F)cc1
InChIKey: WDKPUYVTPLXTGL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.42, ALogP 3.97, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: CWPVCUJIVOFDHO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.49, ALogP 3.13, HBA 5, HBD 1, PSA 76.13, QED 0.88
Compound (SMILES): CSc1ccc(Cl)c(C(=O)OCC(=O)N(C)CCC#N)c1
InChIKey: RMRHZDJSQNRJGW-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 326.81, ALogP 2.59, HBA 5, HBD 0, PSA 70.4, QED 0.59
Compound (SMILES): COCCn1nnnc1C(c1ccccc1)N1CCN(c2ccccc2)CC1.Cl
InChIKey: GFOSMQZVLPBZLQ-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 378.48, ALogP 2.23, HBA 7, HBD 0, PSA 59.31, QED 0.63
Compound (SMILES): Cc1cnc(-c2nnc(N(C)C(=O)C3CCCO3)s2)cn1
InChIKey: JFXIUNONSAETHV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.36, ALogP 1.45, HBA 7, HBD 0, PSA 81.1, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1
InChIKey: UNJFPEZIBOOKTR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.53, ALogP 1.69, HBA 7, HBD 1, PSA 110.08, QED 0.62
Compound (SMILES): O=C(c1ccncc1)c1ccc(N2CCN(C3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1
InChIKey: DQEATTQOKHCGFN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.56, ALogP 2.82, HBA 7, HBD 0, PSA 73.82, QED 0.42
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C#N)C1
InChIKey: GSOKVPFKIGGKDE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.59, ALogP 3.17, HBA 7, HBD 1, PSA 119.81, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)CCn3cccc3)sc2c1
InChIKey: YBZXUTANVCVFPJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.37, ALogP 3.14, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CC(C)Cc1n[nH]c(O)n1
InChIKey: MIVVBTYQPSDLIX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 141.17, ALogP 0.71, HBA 3, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(CSc1nc[nH]n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YBCGPWFCYBLFKZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.9, ALogP 1.08, HBA 6, HBD 1, PSA 99.26, QED 0.75
Compound (SMILES): COc1ccc(N(C)C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c(OC)c1
InChIKey: HCMKQEAAADBOCZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.58, ALogP 3.78, HBA 7, HBD 1, PSA 93.23, QED 0.51
Compound (SMILES): O=C(Cn1cc(F)c(=O)[nH]c1=O)NCCO
InChIKey: MKOQJGORIPDFNY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 231.18, ALogP -2.22, HBA 5, HBD 3, PSA 104.19, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cc(Br)ccc1OC
InChIKey: UJMMAXKIQSYHBV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.3, ALogP 3.28, HBA 6, HBD 0, PSA 68.2, QED 0.7
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCCC3)c(C3CCCCC3)nc21
InChIKey: PXOMDVRMYBZYGP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.54, ALogP 5.19, HBA 5, HBD 0, PSA 56.89, QED 0.44
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2ccc(F)cc2)c1
InChIKey: KRFARVYYEIJXSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.39, ALogP 4.34, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1cc(Cl)c(S(=O)(=O)NCCCn2ccnc2)cc1Cl
InChIKey: JIDHMFBTGURACX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.25, ALogP 2.57, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CCN(c1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1)C(C)C
InChIKey: LVQOTQPIHZLUKD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503.62, ALogP 3.05, HBA 7, HBD 1, PSA 105.25, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: SFJUFKUJXZOETL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.3, ALogP 1.61, HBA 5, HBD 2, PSA 85.89, QED 0.83
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIKey: ALDSAVIFZRCZTI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 438.46, ALogP 3.64, HBA 5, HBD 3, PSA 129.64, QED 0.48
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1
InChIKey: HGDJERBXAWLNCG-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 405.48, ALogP 2.45, HBA 5, HBD 2, PSA 108.57, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)CSc2nncn2-c2ccccc2)no1
InChIKey: BPKFFNSAKCVYLU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 315.36, ALogP 2.29, HBA 7, HBD 1, PSA 85.84, QED 0.73
Compound (SMILES): CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccccc2F)CC1
InChIKey: CJWWXDQIUARCBI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.51, ALogP 3.38, HBA 4, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)N2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCC(C)C2
InChIKey: BOEMOXCLQWFBLN-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 525.72, ALogP 3.44, HBA 8, HBD 1, PSA 96.02, QED 0.56
Compound (SMILES): O=C(NC(=S)NCCO)c1sc2ccccc2c1Cl
InChIKey: HSHMSTBUBANAQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.82, ALogP 2.15, HBA 4, HBD 3, PSA 61.36, QED 0.76
Compound (SMILES): COc1ccc(NC(S)=Nc2ccccc2C(F)(F)F)cc1
InChIKey: WRMFVKBRPXKIBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.34, ALogP 4.74, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): Cc1cc(O)nc2ccc(S(=O)(=O)Nc3ccccc3)cc12
InChIKey: UCKITVRMLSNRSO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.37, ALogP 3.05, HBA 4, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): COc1cc(C2C(=O)c3ccccc3C2=O)ccc1O
InChIKey: ZIRRXRUAOFLWMK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.27, ALogP 2.56, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1O
InChIKey: AKBSQCFRRYJKJD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.34, ALogP 1.28, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): COCCNc1cc(NCCOC)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: GGWYJHOQHGAZOU-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.3, ALogP 1.62, HBA 8, HBD 2, PSA 128.8, QED 0.38
Compound (SMILES): CC1(c2nnc(-c3ccc(Cl)cc3)o2)CC(c2ccc(Cl)cc2)=NO1
InChIKey: UVOYRFKEVUCXIN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.23, ALogP 5.08, HBA 5, HBD 0, PSA 60.51, QED 0.64
Compound (SMILES): CC#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIKey: GIKDSNBYYDUFPH-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.49, ALogP 5.01, HBA 0, HBD 0, PSA 0, QED 0.26
Compound (SMILES): O=C(Cc1cccc2ccccc12)NC(NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl
InChIKey: BPKBLWFZGRSWLR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 501.27, ALogP 5.83, HBA 2, HBD 3, PSA 53.16, QED 0.23
Compound (SMILES): CSCC(C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: BHYAULUEHLOREL-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8669 nM (pChEMBL 5.059999942779541)
Descriptors: MW 400.59, ALogP 4.23, HBA 5, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): O=C(Nc1nnc2n1CCS2)c1ccco1
InChIKey: VYUHKDGEZATTDM-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 236.26, ALogP 1.23, HBA 6, HBD 1, PSA 72.95, QED 0.85
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)c1OC
InChIKey: BAUIMBKVSBBEFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.5, ALogP 1.03, HBA 6, HBD 1, PSA 80.34, QED 0.73
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)N3CCCCCC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: HAIWXHVWIBAESO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.54, ALogP 4.42, HBA 6, HBD 0, PSA 70, QED 0.56
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCCc4ccccc43)ccc21
InChIKey: QZDVAINIJBKLNJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.58, ALogP 2.85, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CCCCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C
InChIKey: LFKFOZVBTANXNZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.27, ALogP 3.06, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCOCC2)c1
InChIKey: MYNPPSDUDPNCAT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 0.18, HBA 6, HBD 0, PSA 85.38, QED 0.72
Compound (SMILES): CC(C)N(CC(N)=O)C(=O)c1sc2cc(F)ccc2c1Cl
InChIKey: CJDCZCXQUKJCDA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.8, ALogP 3.03, HBA 3, HBD 1, PSA 63.4, QED 0.94
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)C4CCC(C(C)(C)C)CC4)c3nc2c1
InChIKey: UNDWKLIICKEJKO-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 380.49, ALogP 4.67, HBA 6, HBD 1, PSA 83.03, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O
InChIKey: YJZIOHYRWNTSNE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.38, ALogP 2.39, HBA 4, HBD 1, PSA 90.55, QED 0.52
Compound (SMILES): Cc1ccc(OCC(=O)N2N=C(c3cccnc3)CC2(O)C(F)(F)F)cc1C
InChIKey: KWBOXNVFUSLSED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.37, ALogP 2.96, HBA 5, HBD 1, PSA 75.02, QED 0.87
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)Cn2c(=O)oc3ccccc32)n1
InChIKey: TZXXVZHJSPFBOX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.38, ALogP 1.8, HBA 8, HBD 1, PSA 103.43, QED 0.67
Compound (SMILES): Cc1nc(S)sc1Cc1ccc(Cl)c(Cl)c1
InChIKey: VFQHQUJIQGTLEZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.24, ALogP 4.64, HBA 3, HBD 1, PSA 12.89, QED 0.8
Compound (SMILES): CCOC(=O)C1CN(C(C)(C)C)C(=O)C1=O
InChIKey: AYSLVAUISXMURP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 227.26, ALogP 0.38, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)cc1
InChIKey: KOVBZTPCIRBOOA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 587.66, ALogP 2.12, HBA 10, HBD 2, PSA 160.27, QED 0.31
Compound (SMILES): O=c1oc2ccccc2cc1-c1nnc(-c2cccc(Br)c2)o1
InChIKey: LIXGJKMGQNZIHA-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 369.17, ALogP 4.27, HBA 5, HBD 0, PSA 69.13, QED 0.49
Compound (SMILES): Cc1cc(SCc2c(F)cccc2Cl)nc(O)n1
InChIKey: QEHNYGYZFHMOJF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.74, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc2nc(O)c(C(c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1
InChIKey: DSWIQCVIXIHHHV-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 543.63, ALogP 3.69, HBA 11, HBD 1, PSA 110.89, QED 0.37
Compound (SMILES): COc1ccccc1OCCCn1cc(C#N)c2ccccc21
InChIKey: UIIOEQPMQCGHBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.36, ALogP 3.99, HBA 4, HBD 0, PSA 47.18, QED 0.65
Compound (SMILES): C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: KIYVRTOVEVLRDU-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 479.68, ALogP 4.34, HBA 7, HBD 0, PSA 54.26, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1
InChIKey: JRWNTFDSUWZCOT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 424.52, ALogP 1.04, HBA 6, HBD 1, PSA 99.26, QED 0.78
Compound (SMILES): CCC(CC)N1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: AZZUZOVIVUGTCE-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 274.41, ALogP 2.56, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cn1c(CNC(=O)CNC(=O)c2ccccc2)cc(=O)n(C)c1=O
InChIKey: JZGLJBVVZOJOCH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 330.34, ALogP -0.87, HBA 6, HBD 2, PSA 102.2, QED 0.74
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)ccc1O
InChIKey: LQVCHKCWPQGZJX-KPKJPENVSA-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 302.33, ALogP 1.6, HBA 5, HBD 2, PSA 91.58, QED 0.64
Compound (SMILES): O=C(c1cc2ccccn2n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AIZJCFATYUAPTF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.37, ALogP 3.32, HBA 4, HBD 0, PSA 40.85, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCc2cccnc2)cc1
InChIKey: PBUCWJGSAZCTDR-STZFKDTASA-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 371.44, ALogP 3.48, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccco2)on1
InChIKey: ADLFDMYTCQSNOH-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 268.27, ALogP 2.86, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cccc(C)c3)cc21
InChIKey: KJSRXQNDLAKCLJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.5, ALogP 4, HBA 5, HBD 1, PSA 59.27, QED 0.71