lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1
InChIKey: OYIAIUUTCSUIIZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.91, ALogP 5.03, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1Cl
InChIKey: VBWIMVRMVJGEGY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.81, ALogP 4.23, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: TWBLPCISEHITTR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.41, ALogP 4.73, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): NC(=O)C1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: IKFTYZFLZWVADA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.25, ALogP 1.98, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)N3CCOCC3)ccc21
InChIKey: VGIFQVICNZJMLN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 395.44, ALogP -0.74, HBA 8, HBD 0, PSA 107.68, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: PZIBCCJVHQUDDX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 4.53, HBA 4, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)nc(OC)c2C#N)cc1OC
InChIKey: QDYVCORVEHEEFA-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 352.42, ALogP 4.37, HBA 6, HBD 0, PSA 64.37, QED 0.68
Compound (SMILES): CC1=CC(=O)C=C(C)C1=NOc1ccccc1[N+](=O)[O-]
InChIKey: ZHJNHXLMUDUZBR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.26, ALogP 2.8, HBA 5, HBD 0, PSA 81.8, QED 0.48
Compound (SMILES): C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
InChIKey: PXNBEFBDYYDWDF-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 395.25, ALogP 2.35, HBA 7, HBD 0, PSA 71.05, QED 0.62
Compound (SMILES): Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1
InChIKey: GRMNPIMXTDZORK-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 414.3, ALogP 4.83, HBA 4, HBD 1, PSA 53.68, QED 0.67
Compound (SMILES): O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccc(Cl)cc1
InChIKey: KWYQMJJMKCEKEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.71, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc(-c3nnc(S)o3)c2)cc1
InChIKey: BXXNTWSGWJSPJC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.45, ALogP 4.36, HBA 5, HBD 3, PSA 63.31, QED 0.38
Compound (SMILES): CCCCCOc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: HGDVQVHFUPKUMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.52, ALogP 3.68, HBA 5, HBD 0, PSA 76.82, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: KFKSXENXQRCQML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.46, ALogP 3.37, HBA 7, HBD 1, PSA 93.9, QED 0.67
Compound (SMILES): CCN(CC)CC.COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4OC)c(=S)[nH]c32)c1
InChIKey: JTBZFKCAEITILH-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 429.55, ALogP 4.65, HBA 8, HBD 1, PSA 61.18, QED 0.48
Compound (SMILES): O=C1CCC2c3ccc4ccccc4c3CCN12
InChIKey: CXGOPWBYMXNTOM-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 237.3, ALogP 3.06, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=C(c1ccccc1)c1nc[nH]c1C(=O)Nc1ccccn1
InChIKey: XWEAHMYQJKXLML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.3, ALogP 2.29, HBA 4, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccc(Br)cc1
InChIKey: FFCQOFCUUWRAPU-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 382.3, ALogP 5.09, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CCl)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: QHRBLPZVDAWMNS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.83, ALogP 4.68, HBA 5, HBD 1, PSA 84.49, QED 0.61
Compound (SMILES): COc1ccc(Cl)c(N2CCN(CCCNC(=O)Nc3ccc(C)cc3)CC2)c1
InChIKey: FXEQPMSYJAWBQO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.95, ALogP 3.99, HBA 4, HBD 2, PSA 56.84, QED 0.67
Compound (SMILES): CCn1c(SCc2ccccc2Cl)nc2nc3c(cc2c1=O)CCCC3
InChIKey: DNDOTVNREGTYGS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.92, ALogP 4.64, HBA 5, HBD 0, PSA 47.78, QED 0.48
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(C)n[nH]c1O
InChIKey: YSOIASSDULPARY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.27, ALogP 4.91, HBA 5, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): O=C(Nc1ccccn1)NC12CC3CC(CC(C3)C1)C2
InChIKey: VTBDGQPAIXXRDF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins before substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.36, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.CS(=O)(=O)O
InChIKey: NCRDWAQSUUCYPO-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.89, ALogP 4.69, HBA 3, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: ZABGJWMVDAAMRY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.86, ALogP 4.78, HBA 4, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc(-c2cccs2)cs1
InChIKey: OATIXWRBDVEKIH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.85, ALogP 4.54, HBA 5, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: LNBKOWMKIJWUAU-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 445.29, ALogP 4.53, HBA 4, HBD 3, PSA 91.57, QED 0.51
Compound (SMILES): c1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: LPZMKTPBRVFLKM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.34, ALogP 4.03, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1cc2cc(C(=O)O)[nH]c2c(OC)c1OC
InChIKey: JZMUJQGIASARGH-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 1.89, HBA 4, HBD 2, PSA 80.78, QED 0.87
Compound (SMILES): CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2N(Cc2ccc(OC)cc2)C1C
InChIKey: AWGJABUVSVKTLA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.56, ALogP 2.91, HBA 6, HBD 0, PSA 62.32, QED 0.7
Compound (SMILES): CC1CCCCN1CC(=O)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: XEGPSVDHBINUPK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7025.4 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.49, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCOc1c(O)ccc(/C=C2\SC(=S)NC2=O)c1[N+](=O)[O-]
InChIKey: JHIXMNZIIKALPE-YVMONPNESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 2.19, HBA 7, HBD 2, PSA 101.7, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIKey: KJJZKWOUHLHRIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.41, ALogP 4.53, HBA 7, HBD 2, PSA 86.64, QED 0.6
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)C(=O)NC1CC1
InChIKey: YPGGXUOBVLUFMR-DTQAZKPQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.48, ALogP 2.15, HBA 6, HBD 1, PSA 112.64, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C
InChIKey: MGGMBJYPQPWYMJ-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 411.46, ALogP 2.77, HBA 5, HBD 2, PSA 108.57, QED 0.43
Compound (SMILES): CCn1nccc1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: MIMCMLGFISWKHM-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 284.15, ALogP 3.46, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): O=C(Nc1cnc2ccccn2c1=O)c1ccc(F)cc1
InChIKey: WEJWDNITQJITJI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 283.26, ALogP 2.09, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): CCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(C)cc1)=N2
InChIKey: DSIJIWPKYALVPW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.47, ALogP 5.14, HBA 4, HBD 1, PSA 45.98, QED 0.69
Compound (SMILES): c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12
InChIKey: LHRCREOYAASXPZ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.35, ALogP 6.3, HBA 0, HBD 0, PSA 0, QED 0.23
Compound (SMILES): CCCCOC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIKey: IOOBFVDUHIFSQU-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 309.32, ALogP 2.61, HBA 6, HBD 1, PSA 90.93, QED 0.49
Compound (SMILES): Clc1ccc(OCc2nnc(-c3ccccc3Br)o2)cc1
InChIKey: ATFGNUOGDLHABT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.61, ALogP 4.73, HBA 4, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1
InChIKey: XODUKRKAPISTBG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 527.7, ALogP 4.07, HBA 10, HBD 2, PSA 114.69, QED 0.31
Compound (SMILES): CC(=O)c1ccc(NC(S)=Nc2ccc(Br)c(Cl)c2)cc1
InChIKey: PLFRNOOMLFOLHF-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 383.7, ALogP 5.33, HBA 2, HBD 2, PSA 41.46, QED 0.33
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)CC1
InChIKey: XBHQVTSPEFNYKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.56, ALogP 3.04, HBA 7, HBD 1, PSA 96.77, QED 0.76
Compound (SMILES): O=C(CC(O)c1cccn(-c2ccccc2)c1=S)c1ccccc1O
InChIKey: JVHKPZVXOGAMKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.43, ALogP 4.22, HBA 5, HBD 2, PSA 62.46, QED 0.53
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)ccc1O
InChIKey: QGAAMKDVFACMSJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.36, ALogP 3.88, HBA 6, HBD 2, PSA 105.3, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c2ccncc12
InChIKey: FTDTXPDVUDNVQV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.25, ALogP 4.07, HBA 4, HBD 0, PSA 65.26, QED 0.54
Compound (SMILES): O=C(NNc1nc(-c2ccc(F)cc2)cs1)c1ccccc1
InChIKey: HXIHZEQKVTVRKS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.36, ALogP 3.71, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CCCOc1ccc(OCCSc2nnc(N)s2)cc1
InChIKey: LRRRYXZLPAIBPP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.43, ALogP 3.08, HBA 7, HBD 1, PSA 70.26, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)nc1
InChIKey: KDDGVBBPLSRMJG-QPJJXVBHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.3, ALogP 2.77, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QXJOXLIOUDNDFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.55, ALogP 4.95, HBA 5, HBD 0, PSA 49.58, QED 0.45
Compound (SMILES): O=C(NCc1ccco1)C(c1cccs1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIKey: HBRBSDLKZSUAFA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.57, ALogP 4.17, HBA 7, HBD 1, PSA 93.26, QED 0.34
Compound (SMILES): c1csc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIKey: ODHBWJRKMYXMQZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.42, ALogP 3.31, HBA 8, HBD 0, PSA 60.9, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1O
InChIKey: APPUXYDNPBTPBZ-UXBLZVDNSA-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 346.38, ALogP 4.6, HBA 4, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): COc1ccc(C2=NCC(CBr)S2)cc1
InChIKey: HBOKCXDFZREDOY-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 286.19, ALogP 2.95, HBA 3, HBD 0, PSA 21.59, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC(c1ccc(F)cc1)c1ccco1
InChIKey: ZCUIAOVCAOGBLQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.36, ALogP 4.24, HBA 3, HBD 0, PSA 50.52, QED 0.65
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIKey: RKJUPLSYCVWCTB-CMDGGOBGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.57, ALogP 3.73, HBA 6, HBD 0, PSA 96.86, QED 0.55
Compound (SMILES): Cn1nccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: OADBTQUFJGRQOJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.38, ALogP 1.71, HBA 5, HBD 2, PSA 90.01, QED 0.9
Compound (SMILES): CC(C)=CC(=O)Nc1ccc(Br)cc1
InChIKey: BJPQRVCCAISNSI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.13, ALogP 3.35, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1cccs1
InChIKey: KTDDUAAIHGVXDW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.41, ALogP 4.24, HBA 5, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCCCCCCCC[n+]1cccc2c3ccccc3ccc21.[Br-]
InChIKey: BTIYBCHEQNRAOS-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.47, ALogP 6.03, HBA 0, HBD 0, PSA 3.88, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: MHUGAIUUDQOZQI-MDWZMJQESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.38, ALogP 4.81, HBA 6, HBD 1, PSA 111.4, QED 0.28
Compound (SMILES): C=CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O
InChIKey: XDRDNDMOTYPHNN-ZRDIBKRKSA-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 303.32, ALogP 1.19, HBA 5, HBD 1, PSA 75.02, QED 0.51
Compound (SMILES): COc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c(C)c1C
InChIKey: KHTYYLMIFQDGNX-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.56, ALogP 5.35, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CC(C)Cn1c(-c2ccc(Br)cc2)cnc1S
InChIKey: AWLKTAVLOGNGLF-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 311.25, ALogP 4.26, HBA 3, HBD 1, PSA 17.82, QED 0.84
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1cccc(C)c1
InChIKey: GSOYEJOYIPBJIB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.55, ALogP 5.39, HBA 6, HBD 2, PSA 106.6, QED 0.37
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)(C)C)cn2)c1
InChIKey: XRSQBYGREWULDP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 3.33, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): Cc1csc(SCc2nnc(-c3ccccc3Br)o2)n1
InChIKey: SCKHFNRXFJBFOR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 368.28, ALogP 4.56, HBA 6, HBD 0, PSA 51.81, QED 0.63
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)o2)cc1
InChIKey: PBHGPBFYTOSLSJ-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 408.41, ALogP 3.39, HBA 7, HBD 4, PSA 137.26, QED 0.37
Compound (SMILES): OC1=C2C(=Nc3nn(-c4ccccc4)c(O)c3C2c2ccc3c(c2)OCO3)CCC1
InChIKey: WIADSOZIOIEWLV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.42, ALogP 4.52, HBA 7, HBD 2, PSA 89.1, QED 0.66
Compound (SMILES): O=C(CCCSc1ccccc1)Nc1nc(-c2ccco2)c(-c2ccco2)s1
InChIKey: COJVIAYNALTYEO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.52, ALogP 6.17, HBA 6, HBD 1, PSA 68.27, QED 0.28
Compound (SMILES): O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: FDNVTCDQGOVLPM-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 4212.9 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.39, ALogP 3.52, HBA 6, HBD 2, PSA 79.52, QED 0.83
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)c1cccs1
InChIKey: OFQHSVSIMICVEF-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 4.41, HBA 6, HBD 0, PSA 55.99, QED 0.32
Compound (SMILES): CCCCCCC(=O)Nc1c2c(nc3ccccc13)N(C)CC2
InChIKey: ORLARZUHOHSRIB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.43, ALogP 4.14, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: LFRDEVWAMJRBPU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 433.42, ALogP 5.24, HBA 2, HBD 1, PSA 18.51, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIKey: ANJFSNNPLUNHIK-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.49, ALogP 4.67, HBA 2, HBD 0, PSA 25.88, QED 0.49
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1
InChIKey: WWLPSQRXWYLVAI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 2.6, HBA 8, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): CCc1sc(/C=C(/C#N)C(N)=S)cc1[N+](=O)[O-]
InChIKey: FLICSFLKDCECGU-UTCJRWHESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  33870 nM (pChEMBL 4.46999979019165)
Descriptors: MW 267.33, ALogP 2.41, HBA 5, HBD 1, PSA 92.95, QED 0.3
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)Nc3cc(C)on3)ccc12
InChIKey: IDKXYAANQNIGKA-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 342.35, ALogP 3.06, HBA 6, HBD 1, PSA 94.57, QED 0.69
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c([N+](=O)[O-])n1
InChIKey: WDYLGIVSUZNCBR-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 369.38, ALogP 3.62, HBA 7, HBD 0, PSA 100.4, QED 0.36
Compound (SMILES): CC(C)CC(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1
InChIKey: VHBGOIPNHRPESU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.53, ALogP 2.88, HBA 8, HBD 0, PSA 75.86, QED 0.76
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: NXWSVJJVNIFUPP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 317.69, ALogP 2.86, HBA 6, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): O=C(COc1ncnc2cc(Cl)ccc12)c1ccc2c(c1)OCCO2
InChIKey: URPFVTONTHATKL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.77, ALogP 3.32, HBA 6, HBD 0, PSA 70.54, QED 0.67
Compound (SMILES): CC1(C)CC(/C=C/c2ccccc2)=Nc2ccccc2N1
InChIKey: LPYBZGHTHOZEDU-OUKQBFOZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.38, ALogP 5.07, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CN=C(S)N1CCn2cccc2C1c1ccc(F)cc1
InChIKey: SRMOWRGHSFUUDT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 289.38, ALogP 2.95, HBA 2, HBD 1, PSA 20.53, QED 0.49
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl.O
InChIKey: BZVASJSWLMETJK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): COCCNC(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIKey: LGNMQJCORQSHFS-GZTJUZNOSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 20039 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.36, ALogP 4.37, HBA 5, HBD 1, PSA 71, QED 0.47
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1
InChIKey: AGXWWAUSOBQQID-UDWIEESQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.45, ALogP 3.93, HBA 5, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1nc2ccccc2s1
InChIKey: UXZRTYHETXEXGZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.79, ALogP 4.25, HBA 6, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): Cc1ccc(-c2csc3ncnc(SCC(=O)c4ccc5c(c4)OCCO5)c23)cc1
InChIKey: XHIUYTWSDNFHHC-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.54, ALogP 5.41, HBA 7, HBD 0, PSA 61.31, QED 0.24
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C/Nc2ccc(N(C)C)cc2)C1=O
InChIKey: SGCDLXXXDQWJEQ-VBKFSLOCSA-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 364.41, ALogP 2.64, HBA 5, HBD 2, PSA 81.75, QED 0.64