lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(NC(S)=Nc2cc(-c3ccccc3)[nH]n2)cc1Cl
InChIKey: UXHDQIRZKBKYOV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.82, ALogP 4.9, HBA 2, HBD 3, PSA 53.07, QED 0.36
Compound (SMILES): CCC1CCCCN1C(=O)COc1c(Br)cc(Br)c2cccnc12
InChIKey: YNIRLGBNRQYQLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.18, ALogP 4.93, HBA 3, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): C=CCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: BNIZLSQZHMETFW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.74, ALogP 3.07, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1
InChIKey: QDTYIVZFHWTUGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.44, ALogP 4.38, HBA 5, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCCc4ccccc43)nc1n2CC(=O)O
InChIKey: OSQJWFBCSFSRRV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.52, ALogP 3.44, HBA 7, HBD 1, PSA 101.21, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: JBAIIGDHJYASEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 519.61, ALogP 4.09, HBA 7, HBD 3, PSA 125.69, QED 0.34
Compound (SMILES): COc1ccccc1C1C=C(c2ccc(C)cc2)Nc2nnnn21
InChIKey: DXHCLZFIJIFBNJ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  84419 nM (pChEMBL 4.073999881744385)
Descriptors: MW 319.37, ALogP 3.05, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)o1
InChIKey: ADIPPCCQUCTDJD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 222.26, ALogP 3.03, HBA 3, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): Cn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2sccc21
InChIKey: TWTARYHYLUADOR-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 314.37, ALogP 2.9, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): Fc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: HDBUBFKXJLAWQX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.36, ALogP 4.4, HBA 2, HBD 2, PSA 37.28, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1
InChIKey: PIIUPWCGTSCLSW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.4, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C(CSC1=NCCS1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: IGASEPHYEKCOTG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 68010 nM (pChEMBL 4.170000076293945)
Descriptors: MW 413.59, ALogP 3.03, HBA 6, HBD 1, PSA 78.84, QED 0.8
Compound (SMILES): COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(OC)cc2OC)cc1
InChIKey: DKJCYHOIEGAIFC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.47, ALogP 3.63, HBA 7, HBD 1, PSA 74.61, QED 0.58
Compound (SMILES): COC(=O)c1ccc(OCCOCCOc2cccc3ccc(C)nc23)cc1
InChIKey: PCRQHBQPWCVVBS-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 381.43, ALogP 3.8, HBA 6, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): CCc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1
InChIKey: RRDFHGPQEZKYNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 3.97, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccccc2Cl)nc1
InChIKey: MPSSZZXHIKTHQT-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 266.71, ALogP 3.79, HBA 4, HBD 0, PSA 56.03, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1
InChIKey: PYJQIIKZUMRREE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.49, ALogP 2.92, HBA 7, HBD 1, PSA 118.81, QED 0.57
Compound (SMILES): CCNC(S)=Nc1scc(-c2ccccc2)c1C(=O)OCC
InChIKey: LQGIQJACWAZACY-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 334.47, ALogP 4.12, HBA 4, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1
InChIKey: BWYNJRSVWGIMBC-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 372.47, ALogP 4.11, HBA 4, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: WVDQTICJJSVLMO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 26740 nM (pChEMBL 4.570000171661377)
Descriptors: MW 348.35, ALogP 4.53, HBA 4, HBD 1, PSA 80.65, QED 0.55
Compound (SMILES): COc1ccc(C2=NN=C(Nc3cc(S(=O)(=O)N(C)C)ccc3C)SC2)c(OC)c1
InChIKey: BUBNWPQQSXLHOK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 448.57, ALogP 3.18, HBA 8, HBD 1, PSA 92.59, QED 0.73
Compound (SMILES): Cl.O.O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: CPLUEMOJNRCLHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.02, ALogP 4.72, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): Oc1nc(-c2cccs2)nc2ccccc12
InChIKey: SVVNZCGMBNAQFW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.28, ALogP 3.06, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)N3CCc4ccccc43)cc21
InChIKey: MXKBTGORQKJIPR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 3.35, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): Cc1nn2c(c1-c1ccccc1)N=C1CCCC(O)=C1C2c1ccccc1
InChIKey: KPNUCXSOWCPAPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.44, ALogP 5.53, HBA 4, HBD 1, PSA 50.41, QED 0.66
Compound (SMILES): COc1cccc(N2CCN(C3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1
InChIKey: AJICKGVVUBXOLC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.32, ALogP 3.46, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): Cc1ccc(OCCn2cc(C(=N)NO)c3ccccc32)cc1C
InChIKey: YKQDHFNIQRMUPX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.4, ALogP 3.64, HBA 4, HBD 3, PSA 70.27, QED 0.38
Compound (SMILES): Cc1ccc2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
InChIKey: QEKJUDMEUXQWLD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.41, ALogP 2.81, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
InChIKey: SDGUUNRSWOTADS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.81, ALogP 1.7, HBA 5, HBD 2, PSA 59.83, QED 0.9
Compound (SMILES): Cl.Fc1ccc2c(c1)nnn2C1CCN(Cc2nnnn2C2CCCCC2)CC1
InChIKey: XILORQARGDNQME-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.46, ALogP 2.9, HBA 8, HBD 0, PSA 77.55, QED 0.69
Compound (SMILES): Cc1cc(C)nc(N(C#N)CC(=O)Nc2ccccc2)n1
InChIKey: UTFOBCMLQXBTBL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.32, ALogP 2.02, HBA 5, HBD 1, PSA 81.91, QED 0.68
Compound (SMILES): Cn1c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)nc2c([N+](=O)[O-])cccc21.[I-]
InChIKey: YHJVFKFRYUBFCS-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.55, ALogP 6.76, HBA 4, HBD 0, PSA 64.84, QED 0.15
Compound (SMILES): Br.CCc1ccc(C(=O)CN2CCSC2=N)cc1
InChIKey: BFWULPZAUJHWNE-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 248.35, ALogP 2.42, HBA 3, HBD 1, PSA 44.16, QED 0.83
Compound (SMILES): CC(C)C(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIKey: ONJIEZOSLIJWQG-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 331.39, ALogP 3.61, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCOCC1
InChIKey: QSEGCEHDKKPSNW-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 347.8, ALogP 1.81, HBA 5, HBD 0, PSA 64.43, QED 0.85
Compound (SMILES): COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: RTRVTKGGQPRLBL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.31, ALogP 3.42, HBA 5, HBD 0, PSA 57.65, QED 0.68
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CCc2ccccc21
InChIKey: WEBULUVFDZSBFP-KAMYIIQDSA-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 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)s1)c1cc2ccccc2o1
InChIKey: ALWTYYGKTVBYRA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.75, ALogP 4.19, HBA 5, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: FZTRSMRBJPVFLE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  3913 nM (pChEMBL 5.4070000648498535)
Descriptors: MW 344.41, ALogP 3.88, HBA 4, HBD 2, PSA 80.42, QED 0.75
Compound (SMILES): CC1CCc2c(C(=O)Nc3nccs3)csc2C1
InChIKey: LSDTZRXQOXPXFY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.4, ALogP 3.58, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(NCc1cccs1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: GCEXAEIQIGRZQJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.85, ALogP 2.62, HBA 8, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)nsc1S
InChIKey: KQXQFBZPLYAJCK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 203.29, ALogP 1.92, HBA 5, HBD 1, PSA 39.19, QED 0.59
Compound (SMILES): CCN1C(=O)c2cccc3c(N)ccc1c23
InChIKey: LZXPPDSORWBMRR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 212.25, ALogP 2.4, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): Oc1ccccc1N1CCN(CC(O)COCc2ccccc2Cl)CC1
InChIKey: JDOGLOQVBOISBE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.88, ALogP 2.75, HBA 5, HBD 2, PSA 56.17, QED 0.78
Compound (SMILES): O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YUEXIKUAXLUDAP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.57, ALogP 3.76, HBA 3, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): COc1ccc(/C=C/c2cc(=O)c3ccc(OC)cc3o2)cc1
InChIKey: JKSLCNQYOBYBOM-VMPITWQZSA-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 308.33, ALogP 3.98, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): CCn1c2ccccc2c2cc(Nc3cc(C)nc4ncnn34)ccc21
InChIKey: OLGRAIQONDDWCX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.41, ALogP 4.3, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccs2)cc1
InChIKey: WIZLNTLMXHHOKH-RMKNXTFCSA-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 361.45, ALogP 2.11, HBA 5, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1
InChIKey: SZPQTSUDPDNCAK-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 267.74, ALogP 3.75, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1cc(O)ccc1Nc1nc(-c2cccs2)cs1
InChIKey: GADVRFSWDPZFDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.4, ALogP 4.63, HBA 5, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/C=C/c2ccccc2)c(O)n1
InChIKey: WOXWXANRVYHERN-JMQWPVDRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 3.86, HBA 3, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1
InChIKey: OHOCORNTSSVWOX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 422.53, ALogP 2.52, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)o2)C2=C(O)CCCC2=N1
InChIKey: GKTWZZIZYUEJMK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.46, ALogP 5.27, HBA 5, HBD 1, PSA 72.03, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)n1
InChIKey: UBCJLRFJJIVGJP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.38, ALogP 3.14, HBA 6, HBD 2, PSA 106.39, QED 0.61
Compound (SMILES): Cc1cc(C)nc(NN=C(c2ccccc2)c2ccccc2)n1
InChIKey: CCBMGCPPZDFKPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.38, ALogP 3.96, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: ABUMZSAITJVKFU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.28, ALogP 5.22, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): CCCCN(CC)c1nc(N)c2c(N)nc(OCC)cc2c1C#N
InChIKey: PYLKIUBYVAMNEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.42, ALogP 2.69, HBA 7, HBD 2, PSA 114.08, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C=C/c1ccccc1)CC2
InChIKey: SRHPZWYYOPXAHW-BDKUJZOCSA-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 290.36, ALogP 4.46, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1N=Nc1sc(N)nc1-c1ccccc1
InChIKey: FULFPJPAOAKYPH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 459.55, ALogP 3.84, HBA 9, HBD 1, PSA 119.47, QED 0.56
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(Cl)cc2)nc2cnccn12
InChIKey: IXYQKPGHXZWXEK-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 330.78, ALogP 3.02, HBA 6, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): O=C(Nc1c(C(=O)O)[nH]c2ccccc12)NC1CCCCC1
InChIKey: VPAMZWHEZVQTLK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 301.35, ALogP 3.32, HBA 2, HBD 4, PSA 94.22, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2ccc(Cl)cc2)nc1Oc1ccc(F)cc1
InChIKey: LIXFRJCDSLOBKI-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 324.74, ALogP 5.21, HBA 3, HBD 0, PSA 45.91, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(F)cc2)o1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: ULZPTBQRPJKARJ-GXDHUFHOSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 421.48, ALogP 5.82, HBA 6, HBD 1, PSA 78.92, QED 0.33
Compound (SMILES): O=C(O)c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1
InChIKey: WDNYVUHYGPZUQZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.68, ALogP 3.23, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): CC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O
InChIKey: MDODZBJUFLXFHR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.39, ALogP 3.5, HBA 5, HBD 0, PSA 80.48, QED 0.66
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: KTEBKXNUVLNWDF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.45, ALogP 3.55, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCc1ccccc1-2
InChIKey: BXFNSQHNYYMDLV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 4.94, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIKey: SRTUWFAWYHVDFJ-QHCPKHFHSA-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 563.66, ALogP 4.57, HBA 7, HBD 4, PSA 151.51, QED 0.25
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: BVCGEJZBGDARKR-ACCUITESSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 448.44, ALogP 4.11, HBA 6, HBD 2, PSA 108.3, QED 0.36
Compound (SMILES): COc1ccc(-c2nn3cnnc3s2)cc1OC
InChIKey: QJJRPDLLKUAQFA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.29, ALogP 1.87, HBA 7, HBD 0, PSA 61.54, QED 0.72
Compound (SMILES): Cc1cccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)c3nnnn3c12
InChIKey: LCWXCNKXPUOIIU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.58, ALogP 4.02, HBA 9, HBD 0, PSA 89.92, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2P(=O)(O)c2ccccc2)cc1)c1ccccc1Br
InChIKey: PNPIEZORIIBFAA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.27, ALogP 4.11, HBA 4, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): CCCCOC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: BQDIZNILBOZPSU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.38, ALogP 3.45, HBA 5, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): Cc1cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c(C)n1C
InChIKey: OOGTWHZBEYMNMO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.59, ALogP 2.58, HBA 8, HBD 1, PSA 88.29, QED 0.78
Compound (SMILES): O=C1CCNc2ccc(-c3ccccc3)cc21
InChIKey: RRNBLJTXLSDAQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.28, ALogP 3.35, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCOC(=O)C1Cc2c([nH]c3ccccc23)CN1.Cl
InChIKey: RAARNKBGEZGYMA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 244.29, ALogP 1.75, HBA 3, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): COCCCn1c(=S)[nH]c2c(sc3ccccc32)c1=O
InChIKey: AIPPMMQBZBMGHH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.41, ALogP 3.31, HBA 5, HBD 1, PSA 47.02, QED 0.59
Compound (SMILES): O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCC1
InChIKey: DOXOHYVQSYQQEV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 2.72, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccccc1
InChIKey: KZVGTJDPVJHJEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.34, ALogP 4.49, HBA 5, HBD 2, PSA 72.55, QED 0.57
Compound (SMILES): CCN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIKey: IIHKPVHCYQCUFP-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 450.56, ALogP 3.82, HBA 5, HBD 1, PSA 79.2, QED 0.41
Compound (SMILES): CC(C)OCCCN=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MTPAYGISJRICEE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 331.46, ALogP 1.85, HBA 4, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): CCN(CC)CC#CCC(C)(c1ccccc1)c1ccccc1.Cl
InChIKey: WOLJNABPEMDNLM-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 305.47, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21
InChIKey: FSBCXCRVNYMGSC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 3.28, HBA 7, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2ccc(C)c(C)c2)c1C#N
InChIKey: IIZLYBUMWXGQEG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.46, ALogP 3.76, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)NCc1ccco1
InChIKey: AUFSDQIZCKYIQM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.53, ALogP 4.07, HBA 5, HBD 2, PSA 76.27, QED 0.39
Compound (SMILES): Cc1ccc(N=Nc2c(O)[nH]c3ccc(F)cc23)cc1
InChIKey: VTAZXYWWFZTERK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.28, ALogP 4.74, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1
InChIKey: FKVLEVTZACLFAJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.31, ALogP 0.62, HBA 7, HBD 0, PSA 85.8, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(Cl)c4)n3)CC2)cc1
InChIKey: QRVMQIUAEISBOS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.95, ALogP 3.49, HBA 8, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)N4CC=C(c5ccccc5)CC4)C3)ccc21
InChIKey: OWBGISLNTYHBAE-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 481.57, ALogP 2.85, HBA 6, HBD 0, PSA 92.83, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: AZBCCXGNYMFLNL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.3, ALogP 1.47, HBA 7, HBD 1, PSA 120.24, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n+]2ccccc2)cc1
InChIKey: CDDZTPCBLMJLAO-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.41, ALogP 3.5, HBA 6, HBD 1, PSA 92.75, QED 0.13
Compound (SMILES): COc1cc(CSc2nnnn2-c2ccc(C)cc2)cc(OC)c1OC
InChIKey: ZCOHOUIKFBCXOF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.45, ALogP 3.29, HBA 8, HBD 0, PSA 71.29, QED 0.59