lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: ABFGKTKVMVRAGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 476.49, ALogP 2.63, HBA 10, HBD 1, PSA 139.42, QED 0.32
Compound (SMILES): O=C(O)CC(Cn1nnnc1S)c1ccccc1
InChIKey: XYIQNAQIJIAQFL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.31, ALogP 1.22, HBA 6, HBD 2, PSA 80.9, QED 0.79
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: PBJIOVQCYBRCRK-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.39, ALogP 4.25, HBA 6, HBD 0, PSA 60.62, QED 0.54
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc2c(c1)OCCO2
InChIKey: HZJDITLGHNDGFM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.4, ALogP 1.63, HBA 6, HBD 1, PSA 102.01, QED 0.85
Compound (SMILES): CCOc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1
InChIKey: NMCWHTHTYJQSPJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.37, ALogP 3.87, HBA 5, HBD 1, PSA 51.97, QED 0.79
Compound (SMILES): Cc1cccc(OCCCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)c1C
InChIKey: GJAPAOZKURCXBY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 462.62, ALogP 5.56, HBA 6, HBD 1, PSA 72.28, QED 0.29
Compound (SMILES): Cc1sc2ncnc(Sc3nc4ccccc4s3)c2c1C
InChIKey: GCKZUOGWTHZNIE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.48, ALogP 5.07, HBA 6, HBD 0, PSA 38.67, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1C
InChIKey: XCDCMVVTDMYURR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.41, ALogP 3.93, HBA 5, HBD 1, PSA 63.08, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1
InChIKey: FTWGCUYRUQHUKP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.4, ALogP 2.43, HBA 4, HBD 1, PSA 65.64, QED 0.88
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)nc(OC)n1
InChIKey: WEHUEBWBNXZNGU-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 479.57, ALogP 2.48, HBA 9, HBD 3, PSA 131.54, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)no1
InChIKey: OPVMJGVYIBFRIV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.41, ALogP 4.25, HBA 7, HBD 1, PSA 80.91, QED 0.51
Compound (SMILES): O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)NCC1CCCO1
InChIKey: VRSPLXPKGJJIKM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 32385.7 nM (pChEMBL 4.489999771118164)
Descriptors: MW 467.57, ALogP 4.09, HBA 8, HBD 1, PSA 86.36, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: PPIPRCBNQISFCA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 413.84, ALogP 5.33, HBA 5, HBD 1, PSA 97.51, QED 0.33
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CNCc2ccccc2)cc1.Cl
InChIKey: ACLHNNWVVBUDME-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.47, ALogP 5.14, HBA 3, HBD 1, PSA 29.85, QED 0.52
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccccc2Cl)ncn1
InChIKey: XGWHQWZKOFLFFB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3[nH]c(O)nc3c2)cc1C
InChIKey: WUCZPGWFIZXWHC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 312.4, ALogP 3.91, HBA 3, HBD 4, PSA 73.3, QED 0.33
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2ccnc3ccccc23)c(=O)n(C)c1=O
InChIKey: JQKXLBMNJYRHOL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.35, ALogP 0.25, HBA 9, HBD 1, PSA 126.28, QED 0.52
Compound (SMILES): CCCOc1ccc(Cn2cnc3ccccc32)cc1
InChIKey: FZLZHCYTIDRDAU-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 266.34, ALogP 3.87, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): CCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1
InChIKey: ARFGRAMJYMBZTN-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 313.38, ALogP 2.68, HBA 6, HBD 0, PSA 67.91, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)cc1
InChIKey: UJLSMINJLZJZEX-SGIRGMQISA-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 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCc2cccc(Br)c2)cc1
InChIKey: KYWXRBWROIWDIS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.22, ALogP 2.93, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cncc(Br)c1
InChIKey: HZOQOYSHTJZSII-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. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 349.18, ALogP 3.27, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=c1cc(-c2ccc(O)cc2O)oc2ccccc12
InChIKey: CZYNUKPCSYBXCE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1
InChIKey: DMBFFBNAAFUDMY-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 483.01, ALogP 4.91, HBA 5, HBD 2, PSA 77.93, QED 0.48
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: QWCCPFNBTXBJLC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.8, ALogP 3.79, HBA 5, HBD 1, PSA 39.94, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C1CCCN(S(C)(=O)=O)C1
InChIKey: RTIJBRDLOCTHJQ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.31, ALogP 1.75, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1C
InChIKey: YLHSLAAEBRNSCV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.62, ALogP 5.08, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): COCCNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BXCJWVWJJYQBRU-RSPLEMODSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.54, ALogP 4.08, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): COc1ccc(NC(=S)NC(=O)Cc2ccccc2)c(OC)c1
InChIKey: OTVQXBLDWXLWOE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.41, ALogP 2.76, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CC1=C(C(N)=O)C(c2cccc(C)c2)n2nc(-c3ccc(Cl)cc3)nc2N1
InChIKey: JQZHIJVSJSFQFC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.85, ALogP 3.68, HBA 5, HBD 2, PSA 85.83, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1
InChIKey: BRWXIILGXJZAAE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.59, ALogP 3.86, HBA 6, HBD 0, PSA 52.57, QED 0.61
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: YIXZSHMHCPWXHV-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 245.3, ALogP 3.2, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4)c3C)no2)c1
InChIKey: WCTLTWPDVZDNQP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.93, ALogP 5.13, HBA 7, HBD 1, PSA 91.41, QED 0.41
Compound (SMILES): O=C(CN1CC[n+]2c(-c3cccs3)csc21)c1ccc(Br)cc1.[Br-]
InChIKey: XHPMPDJQMCXCJW-UHFFFAOYSA-M
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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.35, ALogP 4.23, HBA 4, HBD 0, PSA 24.19, QED 0.48
Compound (SMILES): C/C=C(\C)CN1CCN(c2cc(C)ccc2C)CC1
InChIKey: CAHYBXRVISPHFZ-LHHJGKSTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.41, ALogP 3.39, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): O=c1cc(CN2CCN(C/C=C/c3ccccc3)CC2)c2cc(O)ccc2o1
InChIKey: ZZRKUYUTTGDFAH-QPJJXVBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.33, HBA 5, HBD 1, PSA 56.92, QED 0.69
Compound (SMILES): CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FUXZJQSSOMPVTC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.62, ALogP 4.09, HBA 9, HBD 0, PSA 107.01, QED 0.34
Compound (SMILES): COC(=O)C(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: OSHCFTBAOPNJIZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.48, ALogP 1.44, HBA 9, HBD 0, PSA 88.12, QED 0.47
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: MAYHCQZMOXKEIU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.49, ALogP 3.21, HBA 4, HBD 3, PSA 104.2, QED 0.4
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: HFRYWCYINLZLNM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.48, ALogP 2.94, HBA 3, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)OCCO2
InChIKey: CHYBZIJAZKEUBZ-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 315.29, ALogP 3.01, HBA 5, HBD 2, PSA 102.73, QED 0.67
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1
InChIKey: RKSZLYBJRMWRCR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.75, ALogP 1.65, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1[N+](=O)[O-]
InChIKey: HZAKOPIWCCGFAV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.44, ALogP 5.1, HBA 5, HBD 2, PSA 110.15, QED 0.34
Compound (SMILES): COC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1
InChIKey: LBWCXFNXCAXJQV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 487.35, ALogP 2.85, HBA 6, HBD 1, PSA 87.15, QED 0.53
Compound (SMILES): CCC1CN(C(=O)NCc2ccccc2)c2cc(C)ccc2O1
InChIKey: RCKGYPYRQOEKKN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 3.88, HBA 2, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccco1
InChIKey: BWWHYFJVFWXICP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.53, ALogP 4.08, HBA 7, HBD 2, PSA 84.98, QED 0.35
Compound (SMILES): CCN(c1ccc(OC)cc1)c1[nH]cnc2ncnc1-2
InChIKey: SYEYEHLCMMHNNP-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 269.31, ALogP 2.47, HBA 5, HBD 1, PSA 66.93, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: RSHYHVILOTWLLY-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 290.46, ALogP 4.77, HBA 2, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)s1
InChIKey: SCXIZLRKDRTKQG-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 560.73, ALogP 4.66, HBA 10, HBD 3, PSA 134.67, QED 0.3
Compound (SMILES): CC(C)(C)c1csc(NC(=O)Nc2ccccc2)n1
InChIKey: NGTNSIGGMGZQOJ-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 275.38, ALogP 4.08, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCCC/C=C/C(NC(=O)Oc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: LHLXXPZNGGZUDT-RIYZIHGNSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.41, ALogP 6.28, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): CC1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1
InChIKey: BNILDNQGLCOHLV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 219.2, ALogP 1.71, HBA 4, HBD 0, PSA 75.81, QED 0.56
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccoc3)nc3ccccc23)cn1
InChIKey: LYNUOVZJAPOJPE-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.35, ALogP 3.6, HBA 6, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): O=C(OC(C(=O)NC1CCCC1)c1ccncc1)C1=Cc2ccccc2OC1
InChIKey: UZIDLNJNTOCCGQ-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.43, ALogP 3.2, HBA 5, HBD 1, PSA 77.52, QED 0.81
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc12
InChIKey: WNIUAMDYECDYGY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.45, ALogP 3.49, HBA 5, HBD 1, PSA 86.09, QED 0.69
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1
InChIKey: FITNDLRCSOWEMX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.44, ALogP 3.01, HBA 7, HBD 1, PSA 110.97, QED 0.59
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c(C)c1
InChIKey: LRDGJFYCSKLUDP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 397.44, ALogP 3.29, HBA 6, HBD 1, PSA 85.57, QED 0.5
Compound (SMILES): O=C(NC1=NCCS1)c1cccc(OC(F)F)c1
InChIKey: SXIIWLMZXIGPJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.28, ALogP 2.12, HBA 4, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1Cl
InChIKey: FPIJGQYIKXQHHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.98, ALogP 5.21, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccc2nsnc12)c1ccccc1
InChIKey: LJKBZEILYCVLOT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.36, ALogP 2.49, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1
InChIKey: CUCGYEQXXYXEJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.54, ALogP 2.64, HBA 6, HBD 3, PSA 126.59, QED 0.46
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1F
InChIKey: VYRXVECPQYHHNX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 319.31, ALogP 1.85, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): CNc1nnc(-c2ccc(N(C)C)cc2)s1
InChIKey: RAZDXJFATYJLQG-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 234.33, ALogP 2.31, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CC(C)NCC(O)c1ccc(N)c(C#N)c1
InChIKey: BUXRLJCGHZZYNE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: PDSP Secondary Binding target: ADRB1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 161.49 nM (pChEMBL 6.789999961853027)
Descriptors: MW 219.29, ALogP 1.17, HBA 4, HBD 3, PSA 82.07, QED 0.66
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: XNCVJPHSIXJKAI-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 459.56, ALogP 5.3, HBA 7, HBD 2, PSA 96.87, QED 0.36
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCOCC1
InChIKey: VXTKTJZUAMCAKX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.35, ALogP 1.38, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: WTZHDRHPQXYAKQ-RBXALEHYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 594.68, ALogP 2.61, HBA 11, HBD 1, PSA 155.89, QED 0.08
Compound (SMILES): CCCCn1c(SCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BCWAESBWZTVYMK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.46, ALogP 1.92, HBA 8, HBD 0, PSA 74.71, QED 0.63
Compound (SMILES): N=C(N)SCc1cccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: GMHJYNAZNWGOAK-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.38, ALogP 3.59, HBA 4, HBD 2, PSA 80.08, QED 0.57
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CSC3)c(C)c1
InChIKey: BROXJVIXYOWOJZ-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 329.47, ALogP 4.22, HBA 4, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)cc1
InChIKey: QOSIFTJTSFNDSR-LRQDMMFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.68, ALogP 7.02, HBA 6, HBD 0, PSA 58.51, QED 0.14
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: MRFCCGDBEJIXFA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.26, ALogP 2.21, HBA 5, HBD 1, PSA 84.3, QED 0.81
Compound (SMILES): COc1ccc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc1OC
InChIKey: JGSRJYYYASWBLQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 376.91, ALogP 3.85, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccco2)c1
InChIKey: QKEPUYQNERUQSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.25, ALogP 2.27, HBA 4, HBD 2, PSA 75.32, QED 0.48
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1ccc(Cc2ccncc2)cc1
InChIKey: LDHDMUCNQFGVBX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 368.44, ALogP 4.84, HBA 3, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): S=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccc(Cl)cc1Cl
InChIKey: GIFWBZAODHSSMV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.72, ALogP 5.51, HBA 3, HBD 3, PSA 48.98, QED 0.4
Compound (SMILES): C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc(Cl)cc1
InChIKey: XRAPUPJIEDDTAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.78, ALogP 2.67, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: JXCMKTNWMHNHJK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.37, ALogP 3.7, HBA 7, HBD 0, PSA 93.69, QED 0.52
Compound (SMILES): COc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1
InChIKey: HNHSFUNDUPSSOA-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 455.5, ALogP 2.66, HBA 9, HBD 0, PSA 112.58, QED 0.38
Compound (SMILES): O=C(CSc1ccccn1)c1ccc2c(c1)OCO2
InChIKey: OXLNDAHKKVDTBC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.31, ALogP 2.79, HBA 5, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): Cc1ccc(SCCN=C(S)Nc2cc(C)ccc2C)cc1
InChIKey: IIIQJAKHUZXUHB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.52, ALogP 5.1, HBA 2, HBD 2, PSA 24.39, QED 0.26
Compound (SMILES): CCc1c(-c2nnc(S)n2Cc2ccccc2)csc1C
InChIKey: UTHTVLYHARKYPZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.47, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1
InChIKey: IYDPIEGDRKLHSY-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.48, ALogP 4.48, HBA 6, HBD 1, PSA 66.38, QED 0.63
Compound (SMILES): CCOC(=O)C(=NC(C)CC)NNc1cccc(C(F)(F)F)c1
InChIKey: AEGLWNHGHXMCRX-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 331.34, ALogP 3.38, HBA 4, HBD 2, PSA 62.72, QED 0.38
Compound (SMILES): CCOCC(=O)Nc1nc2ccc(OC)cc2s1
InChIKey: GDICFSYPOCKURC-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 266.32, ALogP 2.28, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): O=C(NC1CCCCCCC1)c1cccc(Cl)c1
InChIKey: JQICCHSWTFUHFF-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 5017 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.78, ALogP 4.18, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COC(=O)c1ccc(CN(c2ccccc2OC)S(=O)(=O)c2cccs2)o1
InChIKey: SONLLPZCSVRXJR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.47, ALogP 3.53, HBA 7, HBD 0, PSA 86.05, QED 0.56
Compound (SMILES): Cc1c(NC(=O)Cc2ccc(F)cc2)cccc1-c1nc2cccnc2s1
InChIKey: TWSDXLFRRAGGQF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.44, ALogP 4.99, HBA 4, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc23)cc1[N+](=O)[O-]
InChIKey: YUOOWNPVFAMPNZ-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 521.49, ALogP 6.19, HBA 9, HBD 3, PSA 165.22, QED 0.16
Compound (SMILES): COc1cc2nc3c(O)n(CCN4CCCCC4)cnc-3c2cc1OC
InChIKey: SZEXTKBMNPOOBH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.43, ALogP 2.74, HBA 7, HBD 1, PSA 72.64, QED 0.76
Compound (SMILES): CCCCOC(=O)Nc1cccc(C(=O)OCC)c1
InChIKey: VMYCVPWLRACKLU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 265.31, ALogP 3.21, HBA 4, HBD 1, PSA 64.63, QED 0.63