lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cc2ccccc2)sc(NC(=O)c2ccco2)c1C(N)=O
InChIKey: ZKFTYUUONYJCKY-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 340.4, ALogP 3.59, HBA 4, HBD 2, PSA 85.33, QED 0.74
Compound (SMILES): O=C(NCc1ccco1)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1
InChIKey: XENGVELZLYGIBJ-LCYFTJDESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.2, ALogP 3.32, HBA 5, HBD 2, PSA 97.62, QED 0.61
Compound (SMILES): O=C1CSC(=S)N1CC1CCCO1
InChIKey: SHTKEHNWPGRDGH-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 217.31, ALogP 1.03, HBA 4, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cnc(Cl)c(Cl)c1
InChIKey: YUXYJXCMCHYZNK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.13, ALogP 3.35, HBA 5, HBD 0, PSA 65.22, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c(C)c1
InChIKey: SOMQQRGYMFVVDX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.48, ALogP 2.99, HBA 4, HBD 3, PSA 107.61, QED 0.68
Compound (SMILES): COc1cc(C=O)ccc1OCCSc1ccc(C)cc1
InChIKey: TZDYHIMDPXWBFS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.4, ALogP 3.99, HBA 4, HBD 0, PSA 35.53, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: ZPKINKJYDRFUTK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 5649.8 nM (pChEMBL 5.25)
Descriptors: MW 350.37, ALogP 3.47, HBA 4, HBD 2, PSA 80.57, QED 0.71
Compound (SMILES): CCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(c3ccc(C)cc3)C(=O)C21
InChIKey: YIKURKMRWAQOKN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.44, ALogP 2.75, HBA 6, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)c(C)o1
InChIKey: RCCPQOBAYKFNPM-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 286.36, ALogP 4.07, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2ccccc2Cl)NC(=O)N1C
InChIKey: WCWVXPGDIKVTPC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.82, ALogP 3.51, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1
InChIKey: DTKQHSUVSPYGCK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 402.3, ALogP 3.21, HBA 5, HBD 2, PSA 84.66, QED 0.77
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N)cc3)nc(O)c2C#N)cc(OC)c1OC
InChIKey: LTANNCLYGFVVLR-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 377.4, ALogP 3.6, HBA 7, HBD 2, PSA 110.62, QED 0.65
Compound (SMILES): CCc1nccn1S(=O)(=O)c1ccc2ccc(C)cc2c1
InChIKey: RJINJJTXFOGBME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.38, ALogP 3.14, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): c1csc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: BGUZOBOOECOTEF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.34, ALogP 4.44, HBA 3, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): N=C(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1
InChIKey: KMNAPCKRQYNMOV-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 402.34, ALogP 4.09, HBA 4, HBD 2, PSA 70.02, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1
InChIKey: YOZYQJHUGDTMJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.84, ALogP 2.47, HBA 6, HBD 1, PSA 90.93, QED 0.78
Compound (SMILES): Clc1ccc2c(N[C@H]3CC[C@H](N4CCCCC4)CC3)ccnc2c1
InChIKey: SVJCZPVZDHLIEP-QAQDUYKDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.9, ALogP 5.1, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCCCC2C(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: KSRGTZBJRJNTQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.58, ALogP 1.99, HBA 7, HBD 0, PSA 92.28, QED 0.63
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3c(C)[nH]c4ccc(C)cc34)C(=N)N2O1
InChIKey: FVSDJTXCXJYFEL-PUOZGBORSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 320.35, ALogP 3.24, HBA 3, HBD 2, PSA 81.54, QED 0.79
Compound (SMILES): C=CCOc1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1
InChIKey: CUYVUKNXPRMUFB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.37, ALogP 2.45, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(Cl)c3)nc3cncnc32)c1
InChIKey: FHFJRLNJBUONNS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.82, ALogP 3.56, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)o2)CC1
InChIKey: RGVFYEVIFFEMKB-FOWTUZBSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.37, ALogP 2.63, HBA 6, HBD 1, PSA 69.03, QED 0.42
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: NVORDYHCSVMFJS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 386.43, ALogP 3.29, HBA 7, HBD 1, PSA 78.79, QED 0.68
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C)c2n1
InChIKey: UCCVLVIRNQJLRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.38, ALogP 2.31, HBA 7, HBD 1, PSA 77.63, QED 0.62
Compound (SMILES): Cc1c(N2CCCC2)cc2c(c1NC(=O)c1ccccc1Cl)C(C)(C)CC2(C)C
InChIKey: MEFFWHUBVHSLML-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.99, ALogP 6.46, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)CC(Sc3nc4ccccc4s3)C2=O)cc1
InChIKey: OEMQAAPWFOVTKD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 397.48, ALogP 3.68, HBA 6, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): N=C(NOC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Br)cc1
InChIKey: DLNWBXZXKHTZMW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.32, ALogP 5.72, HBA 4, HBD 2, PSA 65.42, QED 0.29
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(CCC#N)c3n2)cc1
InChIKey: PGEXOFHJZRYMDL-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.31, ALogP 1.9, HBA 8, HBD 0, PSA 102.92, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c3c(cccc13)CC2
InChIKey: VAYFGJGHZIODQG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.36, ALogP 4.2, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nccs1
InChIKey: AMOSOUJSWYXPNZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.27, ALogP 2.3, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIKey: IQGKKRKXSBXBCN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.34, ALogP 0.55, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O
InChIKey: HDWIHXWEUNVBIY-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.42, ALogP 1.63, HBA 5, HBD 3, PSA 118.36, QED 0.7
Compound (SMILES): Cc1ccc(-n2cccc2C(=S)N=P(N(C)C)(N(C)C)N(C)C)cc1
InChIKey: DVVUMRAOPIVJBY-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 377.5, ALogP 4.09, HBA 2, HBD 0, PSA 27.01, QED 0.58
Compound (SMILES): Cc1c(C(=O)N(Cc2ccccc2Cl)C2CCS(=O)(=O)C2)oc2ccccc12
InChIKey: WISXAXGZBUEBRJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 417.91, ALogP 4.22, HBA 4, HBD 0, PSA 67.59, QED 0.64
Compound (SMILES): CC(C)CC1(C(=O)NCCN2CCOCC2)C=CCN1C(=O)c1ccccc1
InChIKey: GGWNZDQYUMSTNQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.51, ALogP 1.93, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CCCCn1c(SCC(=O)Nc2nnc(CC)s2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MDVZXMPXLZBLCS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 437.55, ALogP 1.38, HBA 11, HBD 1, PSA 116.7, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCCc2cccc(O)c21
InChIKey: XLLZLDIKYHIDQQ-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 329.83, ALogP 3.25, HBA 4, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): COC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
InChIKey: KDAWBLJUYFBYAJ-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 362.39, ALogP 3.01, HBA 7, HBD 1, PSA 92.26, QED 0.56
Compound (SMILES): N#Cc1ccc2ccn(CC(=O)NC3CCCCC3)c2c1
InChIKey: RXMIGIZQJGELGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.36, ALogP 2.96, HBA 3, HBD 1, PSA 57.82, QED 0.94
Compound (SMILES): N#C/C(C(=O)NCc1ccco1)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1
InChIKey: YKJYEZBLLVFZOW-GFMRDNFCSA-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 447.49, ALogP 4.16, HBA 5, HBD 1, PSA 86.34, QED 0.45
Compound (SMILES): COc1ccc(-n2nnnc2-c2nc3ccccc3s2)cc1
InChIKey: PFUAURRVMOUEGC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.35, ALogP 2.95, HBA 7, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): O=C(Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1)Nc1cccc(Cl)c1
InChIKey: OHCVLHYUPGJNIG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.76, ALogP 5.19, HBA 3, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccc(F)cc1
InChIKey: MZEOTZUKMDFVAD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 432.5, ALogP 4.76, HBA 6, HBD 2, PSA 80.57, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3ccccc3)ccc2c1N
InChIKey: JSDSEMOEGVFOTF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.44, ALogP 4.03, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: DCEFGDLGHGRERJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.64, ALogP 2.47, HBA 6, HBD 2, PSA 111.71, QED 0.61
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCCc1ccc(OC)cc1
InChIKey: JPSLKWJJUXUOFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 480.5, ALogP 6.05, HBA 7, HBD 1, PSA 82.82, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1OC
InChIKey: ATVMRJLVVKGFSV-FNORWQNLSA-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 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)sc2c1
InChIKey: VOGWUBKWORXULG-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.43, ALogP 2.34, HBA 7, HBD 2, PSA 106.08, QED 0.54
Compound (SMILES): c1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: ZZEQZVGUTLLZAS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.38, ALogP 3.37, HBA 7, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): CCCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2
InChIKey: RQHNZMVEMOMRJV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.42, ALogP 3.01, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): CCCCCc1ccc(-c2ccc(OC)cc2)nc1
InChIKey: HVCJMCBYJRJDTM-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 255.36, ALogP 4.49, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): CC1CC(C)CN(c2ncc3c(n2)CC(c2ccccc2Cl)CC3=O)C1
InChIKey: XXOJCYWPOYETKL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4334 nM (pChEMBL 5.360000133514404)
Descriptors: MW 369.9, ALogP 4.53, HBA 4, HBD 0, PSA 46.09, QED 0.78
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: NICHUBGHSXUDQL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.17, ALogP 3.6, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): COc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c(OC)c1
InChIKey: YCNINHOOCHJQLG-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 527.69, ALogP 5.69, HBA 10, HBD 0, PSA 75.35, QED 0.17
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1OC
InChIKey: WEOKDHLYLYEXAL-SOFGYWHQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.5, ALogP 3.95, HBA 7, HBD 2, PSA 85.62, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: ZEIZFLAEFWOEKQ-UHFFFAOYSA-N
Target: Protein max (SINGLE PROTEIN), Homo sapiens
UniProt: P61244
Assay: Inhibition of His6-tagged Max (151 amino acid residues) (unknown origin) assessed as disruption of Max-Max dimerization by electrophoretic mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.23, ALogP 2.57, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)CC(c3ccc(C)c(C)c3)=Nc3ccccc32)cc1
InChIKey: DMJBPVPRGREWJS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.54, ALogP 4.98, HBA 5, HBD 1, PSA 88.07, QED 0.52
Compound (SMILES): CC1CCN(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)CC1
InChIKey: CORHXMTYKYUHJX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 405.5, ALogP 2.66, HBA 5, HBD 0, PSA 64.31, QED 0.66
Compound (SMILES): O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccc(F)cc1
InChIKey: KHMXQPNKPSJRRL-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 312.33, ALogP 3.93, HBA 4, HBD 1, PSA 50.93, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIKey: SYOJRQGIROWNMN-VZUCSPMQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.39, ALogP 4.19, HBA 5, HBD 1, PSA 83.68, QED 0.38
Compound (SMILES): COc1ccccc1NC(C)C(=O)Nc1ccc(C(C)=O)cc1
InChIKey: VKZGOAJFKGUUAQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.37, ALogP 3.34, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): O=C(Nc1ccc(O)c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1cccc(Cl)c1
InChIKey: IOYQVNCKQRFOEG-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 426.26, ALogP 5.72, HBA 4, HBD 2, PSA 79.54, QED 0.41
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1
InChIKey: IGAJWUIFDUDIPE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 453.57, ALogP 6.22, HBA 5, HBD 1, PSA 75.01, QED 0.4
Compound (SMILES): CCNc1nc(OC)nc(N2CCC(Cc3ccccc3)CC2)n1
InChIKey: URIZHJIIRUNCCY-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 327.43, ALogP 2.77, HBA 6, HBD 1, PSA 63.17, QED 0.88
Compound (SMILES): CCCCC(O)(CCN1CCOCC1)c1ccc(Cl)cc1.Cl
InChIKey: KKCWAVVBDYZONJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.85, ALogP 3.44, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCN(CCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O)c1ccccc1
InChIKey: SSVGKXNLKSYWSO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.53, ALogP 3.35, HBA 4, HBD 1, PSA 65.01, QED 0.65
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)cc([N+](=O)[O-])c1O
InChIKey: MEMKDJAGJLJEOO-WUXMJOGZSA-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 350.33, ALogP 3.56, HBA 6, HBD 2, PSA 125.07, QED 0.42
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1
InChIKey: GXNJYRPXEMKQMP-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 480.54, ALogP 4.56, HBA 7, HBD 1, PSA 74.25, QED 0.46
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1S(=O)(=O)c1ccccc1
InChIKey: KXIHLSXESJZGGI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.54, ALogP 5.14, HBA 6, HBD 2, PSA 89.26, QED 0.41
Compound (SMILES): Brc1ccc(-c2nn3c(-c4ccco4)nnc3s2)o1
InChIKey: SMGFRJZXRIDDIV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.16, ALogP 3.47, HBA 7, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: WMPXHSAJCUSKCF-LCYFTJDESA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 28356 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.34, ALogP 2.43, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)cc1
InChIKey: WNZCGRBPDNNMRP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.58, ALogP 4.55, HBA 6, HBD 2, PSA 100.63, QED 0.36
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: CAAONFUFSWEJAT-CYBMUJFWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.81, ALogP 2.69, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: PIZYKAHKGPBDEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.62, ALogP 1.26, HBA 9, HBD 1, PSA 121.16, QED 0.56
Compound (SMILES): Cc1cc(=O)n(CC2CC(c3ccc(Br)cc3)=NO2)c2ccccc12
InChIKey: ZXAOJUCCSILQMT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.27, ALogP 4.27, HBA 4, HBD 0, PSA 43.59, QED 0.66
Compound (SMILES): CCCCN(CCCC)c1nc2ccccc2nc1/C(C#N)=C(/O)OCC
InChIKey: ZQOCCEOSCJOTLA-PGMHBOJBSA-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 368.48, ALogP 4.82, HBA 6, HBD 1, PSA 82.27, QED 0.48
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccccc1)c1cc(C)ccc1O
InChIKey: XPLXRMQVDLNJAX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.48, ALogP 4.87, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCCc1ccccc1
InChIKey: YXCSMCWVUAHVDC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 476.56, ALogP 2.52, HBA 7, HBD 1, PSA 79.16, QED 0.44
Compound (SMILES): CC(C)CCNC(=O)C(C)N(C(=O)c1snc(C(N)=O)c1N)c1cnc2ccccc2c1
InChIKey: IXBBTCUPZSTCSL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.57, HBA 7, HBD 3, PSA 144.3, QED 0.48
Compound (SMILES): O=C(O)CC12CSc3nc(O)sc3C1c1ccccc1OC2=O
InChIKey: WWOHJZXAWSYQOP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.39, ALogP 2.47, HBA 7, HBD 2, PSA 96.72, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cn2ncn3nc(-c4cccs4)cc3c2=O)CC1
InChIKey: XIWSHFNOSAETKB-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 416.46, ALogP 0.92, HBA 9, HBD 0, PSA 102.04, QED 0.63
Compound (SMILES): CCCCOc1ccc(-c2nnn(CC(=O)Nc3ncc(CC(=O)OCC)s3)n2)cc1
InChIKey: IRZHWAKXYKJKOX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.52, ALogP 2.72, HBA 10, HBD 1, PSA 121.12, QED 0.35
Compound (SMILES): CC1CCN(C(=S)c2cn(Cc3cccc(F)c3)c3ccccc23)CC1
InChIKey: OIGUGSPOKAOCHK-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 366.51, ALogP 5.24, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: KRXMYBAZKJBJAB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCc2ccccc2C1
InChIKey: WIPGNVQNHBRDJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.51, ALogP 3.29, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCN3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1
InChIKey: ASOAODJUKBBAPA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 488.57, ALogP 0.98, HBA 7, HBD 1, PSA 116.33, QED 0.47
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)ccc1Br
InChIKey: NVRHTHNEOWSTIU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.34, ALogP 5.1, HBA 3, HBD 2, PSA 74.85, QED 0.46
Compound (SMILES): O=c1cc(O)cc(/C=C\c2ccc(O)c(O)c2)o1
InChIKey: SGJNQVTUYXCBKH-IWQZZHSRSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2[nH]1
InChIKey: LINSNJWZVMEBRR-FQEVSTJZSA-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 426.54, ALogP 3.47, HBA 4, HBD 2, PSA 95.16, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: UBFPHUSCZHEFNG-SANMLTNESA-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 = 6601.75 nM (pChEMBL 5.179999828338623)
Descriptors: MW 537.62, ALogP 3.46, HBA 6, HBD 2, PSA 107.63, QED 0.32
Compound (SMILES): Nn1c(S)nnc1Cc1ccccc1F
InChIKey: KRWQCLHYHCMFIO-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 224.26, ALogP 1.01, HBA 5, HBD 2, PSA 56.73, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(Cl)c1
InChIKey: VHPRQWUAUXARPK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.88, ALogP 3.6, HBA 4, HBD 1, PSA 66.48, QED 0.88