lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cc2c[nH]c3ccccc23)o1
InChIKey: AEGNAFCVMWVJIJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 473.57, ALogP 5.42, HBA 4, HBD 2, PSA 91.48, QED 0.36
Compound (SMILES): COc1ccc2nc(N3C(=O)/C(=C/c4ccc(Cl)cc4)NC3=S)sc2c1
InChIKey: CKEWJSWELSHRNM-ZSOIEALJSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 401.9, ALogP 4.22, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1ccc(SC(CC(=O)c2ccc(F)cc2)C(=O)O)cc1
InChIKey: ZDELAXGOJWRTKD-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 318.37, ALogP 3.95, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1Cl
InChIKey: BPJWQGNYCMLEST-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.29, ALogP 4.23, HBA 5, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(CC)cc3)cc12
InChIKey: HUUBRIJVSCFCIN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.57, ALogP 5.58, HBA 6, HBD 0, PSA 93.89, QED 0.31
Compound (SMILES): CC1CCc2nc(NC(=O)c3ccco3)sc2C1
InChIKey: SOZLXNBXSKYFRJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.33, ALogP 3.11, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COc1ccc(CNC(=O)CCC(=O)n2ncc3cc(C)ccc32)cc1
InChIKey: PDOYPJCHPJBPLC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.41, ALogP 3.09, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1
InChIKey: PRJQIMOPFUKMQG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.4, ALogP 1.72, HBA 5, HBD 0, PSA 57, QED 0.48
Compound (SMILES): CCc1ccc(C(=O)COC(=O)CNC(=O)c2ccco2)cc1
InChIKey: OBBVXROTQYVLKN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.33, ALogP 2, HBA 5, HBD 1, PSA 85.61, QED 0.62
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZWHGWVPWIBDREY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.64, ALogP 4.84, HBA 4, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCc2ccccc2C1
InChIKey: XXUJIWUEVVRHTP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.4, ALogP 2.65, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: SZMGQTIJKQYDFG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.53, ALogP 3.68, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): Cc1cc(OCc2nn[nH]n2)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: TVPKALLWKKKSBI-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 312.33, ALogP 2.07, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): CN(C)c1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1
InChIKey: VKVFYAGMEATUGN-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 306.45, ALogP 2.55, HBA 4, HBD 2, PSA 44.73, QED 0.79
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)NC3CCCCC3)no2)cc1
InChIKey: RKIWWFPSDSHDQN-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 342.4, ALogP 3.52, HBA 5, HBD 1, PSA 81.43, QED 0.81
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(Br)o1
InChIKey: ZVEDJZSOPARSKN-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 390.24, ALogP 4.14, HBA 5, HBD 0, PSA 72.37, QED 0.65
Compound (SMILES): CN=c1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O
InChIKey: KDIIQZAHDUSVDR-XVNBXDOJSA-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 413.1, ALogP 4.89, HBA 3, HBD 1, PSA 49.66, QED 0.58
Compound (SMILES): CCN(CC1CCCO1)c1nc2nonc2nc1NCCOC
InChIKey: OZEFKZYJQWGWPE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.37, ALogP 1.08, HBA 9, HBD 1, PSA 98.43, QED 0.72
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1
InChIKey: ZRNDVKIOEBJTQK-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 470.9, ALogP 2.93, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): COc1ccc2nc(Nc3ccccc3)sc2c1
InChIKey: WFUYZYIHKRUKFV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.33, ALogP 4.05, HBA 4, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): O=C(Nc1nccs1)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YWKLQALQPHWZES-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.87, ALogP 2.59, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): N=C(N)SCc1ccc(Cl)cc1Cl.O=[N+]([O-])c1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: VYAQZAAUDLMLEH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.58
Compound (SMILES): OCCn1c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2ccc(Cl)cc21
InChIKey: QKWLAUMHEQQTQF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 451.94, ALogP 4.82, HBA 8, HBD 1, PSA 81.9, QED 0.36
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3c(C)[nH]c4ccccc34)C(=N)N12
InChIKey: JNKHBUBOVXYTPQ-JPEQSOJWSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 = 21670 nM (pChEMBL 4.659999847412109)
Descriptors: MW 355.45, ALogP 3.42, HBA 5, HBD 2, PSA 84.67, QED 0.61
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3COc4ccccc4O3)n2)cc1OC
InChIKey: SQDOIOFHYQZUBB-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 398.44, ALogP 3.61, HBA 7, HBD 1, PSA 78.91, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIKey: PAVIBWHWWOGHES-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.56, ALogP 3.3, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3N(C(=O)c1ccccc1)CC2
InChIKey: JSRKXRYSCMSCML-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.46, ALogP 3.78, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1ccc(OCCn2nc3ccccc3n2)c(C)c1
InChIKey: KINXJUCLTBIXBM-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 267.33, ALogP 3.13, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(C(=O)Nc4ccccc4F)C3)n2)cc1
InChIKey: MHQHDKCLANAEDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.42, ALogP 4.3, HBA 5, HBD 1, PSA 80.49, QED 0.71
Compound (SMILES): CCOc1ccccc1C(=O)Nc1c(NC)c2ccccc2oc1=O
InChIKey: NNYQHHIRUVWNGH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 338.36, ALogP 3.49, HBA 5, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): Cc1ccc(CSCCNS(=O)(=O)c2ccccc2)cc1
InChIKey: ONHYFFVPZAHCIS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.47, ALogP 3.21, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIKey: GZEXLSPVDWIRGE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.82, ALogP 1.82, HBA 4, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): COc1ccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC(C)C4)cc1
InChIKey: WQUSAFKHILYXJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.57, ALogP 4.4, HBA 7, HBD 1, PSA 59.51, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: FDDAVTCWWRLPFJ-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 332.41, ALogP 2.95, HBA 5, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): O=C(CSc1ncccn1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XUAJNGJYOWEEPA-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 392.51, ALogP 2.38, HBA 6, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): O=C1NCCCC2c3cc(O)c4ccccc4c3OC12N1CCCCC1
InChIKey: NNNYZVJYKZYKOE-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 352.43, ALogP 3.11, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CN(c1ccccc1)c1ccc([N+](=O)[O-])c2nonc12
InChIKey: JOWWPHACBIRDIL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.25, ALogP 2.9, HBA 6, HBD 0, PSA 85.3, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)Nc3cccc(C(C)=O)c3)nn2)cc1OC
InChIKey: BHDOYCHVLDOHES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.49, ALogP 4.09, HBA 7, HBD 1, PSA 90.41, QED 0.43
Compound (SMILES): COc1ccc(C(CC(=O)N2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1
InChIKey: LGAWCDWXHZZKRH-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 476.57, ALogP 4.29, HBA 6, HBD 1, PSA 71.47, QED 0.52
Compound (SMILES): CN(C)C(CN=C(S)Nc1cccc(Cl)c1)c1ccccc1
InChIKey: WPWDZSOOCOBLJC-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 333.89, ALogP 4.34, HBA 2, HBD 2, PSA 27.63, QED 0.48
Compound (SMILES): c1ccc(CCc2cccnc2)nc1
InChIKey: FKRHNJKOAMFDOX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 184.24, ALogP 2.26, HBA 2, HBD 0, PSA 25.78, QED 0.73
Compound (SMILES): CCc1ccccc1N1C(=O)N(Cc2ccc(C#N)cc2)c2ccccc2S1(=O)=O
InChIKey: ZEHWPKVZEGOTMK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.49, ALogP 4.46, HBA 4, HBD 0, PSA 81.48, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: OWUOLUJJGHEQKZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.86, ALogP 3.11, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: MVFRNLSTNCCXEE-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 456.43, ALogP 5.86, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): O=C1CSC(c2ccccc2Cl)N1
InChIKey: OPQBLXBNKLNROR-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 213.69, ALogP 2.2, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1NCc1cccnc1
InChIKey: FDRJBILOGUCDCY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.38, ALogP 3.43, HBA 6, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCC(NC(=O)c2cccc(C)c2)CC1
InChIKey: OQPCEYLLBHKFND-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 381.48, ALogP 3.82, HBA 3, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3cc4ccccc4o3)n2)c(C)n1C
InChIKey: ZYEOSZLDYSJYTQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.43, ALogP 4.76, HBA 5, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1CCCn1ccnc1
InChIKey: MUDPGMWUQBQPRT-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.28, ALogP 4.66, HBA 5, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: YIUMXULORVBWLL-SPGDJUBISA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 49580 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.48, ALogP 2.93, HBA 6, HBD 1, PSA 79.62, QED 0.62
Compound (SMILES): c1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccc5c(c4)OCO5)c23)c1
InChIKey: VYHPGJDPDZATLD-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 466.59, ALogP 4.59, HBA 9, HBD 1, PSA 68.74, QED 0.45
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)n1
InChIKey: CUPCYHDBGNZNNE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.19, ALogP 1.79, HBA 7, HBD 3, PSA 139.83, QED 0.41
Compound (SMILES): CC1(C)Cc2c(ccc3ccccc23)/C(=C/C(=O)N2CCCCC2)N1.Cl
InChIKey: IXHPLLWBEWVVTF-VSOKSMTPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.46, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(C)o1
InChIKey: GSNUFIFRDBKVIE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 96.13, ALogP 1.9, HBA 1, HBD 0, PSA 13.14, QED 0.48
Compound (SMILES): OCCN1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: GUIYHSGMULUPEN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.38, ALogP 1.95, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): COc1ccccc1CC(NC(C)=O)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: FNSDFJNSJPESJD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.54, ALogP 1.5, HBA 8, HBD 2, PSA 114.27, QED 0.52
Compound (SMILES): Cc1cc(C)cc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)c1
InChIKey: MISOSUODNLUIEH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.98, ALogP 6.05, HBA 2, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIKey: GNJRSSDTRIXAPO-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 347.48, ALogP 2.2, HBA 4, HBD 0, PSA 64.41, QED 0.84
Compound (SMILES): COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccco2)cc1
InChIKey: IFXNYKRLMMOIJS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.55, ALogP 3.72, HBA 7, HBD 1, PSA 102.49, QED 0.42
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCN(c4ccccn4)CC3)CCC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: DGQRKMVGIYUMKF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 500.6, ALogP 3.93, HBA 6, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccnc2[nH]n(-c3ccccc3)c(=O)c12
InChIKey: ZAYIEGDTDUMGTK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 14470 nM (pChEMBL 4.840000152587891)
Descriptors: MW 301.35, ALogP 3.69, HBA 3, HBD 1, PSA 50.68, QED 0.61
Compound (SMILES): CCOc1cc(CNCc2cccs2)cc(Br)c1OCC.Cl
InChIKey: LXDIOXANXPSFNI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.31, ALogP 4.6, HBA 4, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): Cc1cccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)n1
InChIKey: BFBQOWQCOPVYPS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.1, ALogP 2.67, HBA 3, HBD 0, PSA 50.27, QED 0.52
Compound (SMILES): CCC(C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC)c1ccccc1
InChIKey: YIXIEDSVHUNYRL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 360.44, ALogP 3.07, HBA 5, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): Cn1c(C(=O)OCC(=O)NCc2cccs2)cc2sccc21
InChIKey: CKTQOTBBJHKELS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.42, ALogP 2.77, HBA 6, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): CC1CCCC(C)N1C(S)=NCc1ccco1
InChIKey: WRSFJZYRCZSDPG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.38, ALogP 3.33, HBA 2, HBD 1, PSA 28.74, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C(=O)N(C)C)sc21
InChIKey: XNOXBKFZNOVJPU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 534.64, ALogP 3.88, HBA 8, HBD 1, PSA 102.64, QED 0.39
Compound (SMILES): Cc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)Nc1cccc(Cl)c1C
InChIKey: IMWDFTFVLOWASU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.89, ALogP 5.03, HBA 4, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/NC3CCS(=O)(=O)C3)c3ccccc3C2=O)cc1
InChIKey: XONAVSMQQYFTQJ-XDHOZWIPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.47, ALogP 2.3, HBA 5, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)N(CC(=O)OC)C2=S)cc1
InChIKey: AFIFBGJPRPVFJU-WQRHYEAKSA-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 486.55, ALogP 3.26, HBA 8, HBD 0, PSA 86.77, QED 0.3
Compound (SMILES): Cc1cc(O)n(CCCO)c(=O)c1C#N
InChIKey: GZMOOAWIQTUNFT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 208.22, ALogP 0.12, HBA 5, HBD 2, PSA 86.25, QED 0.74
Compound (SMILES): COc1ccc(CNc2nc(-c3cccc(C#N)c3)nc3ccccc23)c(OC)c1
InChIKey: REYYWBTXCRJPAL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.45, ALogP 4.8, HBA 6, HBD 1, PSA 80.06, QED 0.5
Compound (SMILES): CSc1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIKey: WPVCKCUTTPXEJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.55, ALogP 3.06, HBA 4, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): Cc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1C
InChIKey: KUNYYZPPEZEDAG-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 495.14, ALogP 6.49, HBA 3, HBD 1, PSA 23.44, QED 0.34
Compound (SMILES): Cc1cccc(N2C(=O)CC(Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)c1
InChIKey: QZJCQQXCVVTYSB-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 459.96, ALogP 5.68, HBA 5, HBD 0, PSA 63.16, QED 0.29
Compound (SMILES): COc1c(OC)c(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1OC
InChIKey: TYZXGIOTNSBKDB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(=O)n(CC(=O)N3CCCc4ccccc43)c21
InChIKey: UOMOFVDXXCZRHR-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 460.97, ALogP 4.75, HBA 5, HBD 0, PSA 60.13, QED 0.44
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1ccc(C(C)C)cc1
InChIKey: ZSPLQHGNWHQWSY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 336.23, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): O=C(CSc1cccc2cccnc12)OCC(=O)c1ccccc1
InChIKey: WQUDGLWZETZHQW-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 337.4, ALogP 3.75, HBA 5, HBD 0, PSA 56.26, QED 0.39
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)ccc1O
InChIKey: DYMWDFDNPDHJPE-ACAGNQJTSA-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 461.87, ALogP 4.7, HBA 7, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): COC(=O)CC/C(=C1/C=C(c2ccc(Br)cc2)NC1=O)c1ccc(Br)cc1
InChIKey: PTFGFQMJIYZONV-ISLYRVAYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.18, ALogP 5.09, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): CCCc1c(C(=O)NNc2ccc(C)cc2)cnn1-c1ccccc1
InChIKey: MICCKLDJZMMZFR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.42, ALogP 3.89, HBA 4, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): COc1ccccc1C#Cc1ccc2c(=O)c3ccccc3n(C)c2c1
InChIKey: SAMKHMVYAILYJC-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 339.39, ALogP 4.1, HBA 3, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): Cc1cccc(NC(S)=NNc2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: GZNHAIBGFYBYOK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.79, ALogP 4.79, HBA 3, HBD 3, PSA 49.31, QED 0.32
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1COc1cc(C)c(Cl)c(C)c1
InChIKey: PTFVTAPNTHBBNI-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 392.8, ALogP 2.26, HBA 10, HBD 1, PSA 131.18, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2nc(N3CCCCC3)cc(C)c2c1
InChIKey: ADLCYTKCBRQQIX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.47, ALogP 5.09, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CCN(CC)C(=O)C1CC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChIKey: CEGHARKYJREUAY-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 396.49, ALogP 3.67, HBA 4, HBD 0, PSA 59.08, QED 0.72
Compound (SMILES): CC1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: DGSNKSGKVUZDQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.43, ALogP 2.79, HBA 4, HBD 1, PSA 41.03, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCSCC2)cc1
InChIKey: NZEPOTOSLXJCLQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 238.31, ALogP 2.14, HBA 4, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): CC1(C)CC(=O)c2sc(NS(=O)(=O)Cc3ccccc3)nc2C1
InChIKey: KOTZJPWOURUZPA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.46, ALogP 3.24, HBA 5, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)CC(C)C)s2)cc1
InChIKey: ABLZBMZBGIZMHU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.39, ALogP 2.55, HBA 6, HBD 1, PSA 81.06, QED 0.94
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCCO4)cc1
InChIKey: OBKIFJOLLOZWDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 502.5, ALogP 4.18, HBA 7, HBD 1, PSA 95.86, QED 0.38