lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cn2ccnc2SCC(=O)NC2CCCC2)cc1
InChIKey: QPEVFIIKZPEOFB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.47, ALogP 3.39, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)Nc1ccccc1Cl
InChIKey: KDGOYGPVAPAHGE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.83, ALogP 4.85, HBA 5, HBD 3, PSA 101.83, QED 0.53
Compound (SMILES): O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCc1ccco1
InChIKey: SKQOFZMAXCATQD-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 481.37, ALogP 2.82, HBA 5, HBD 1, PSA 96.69, QED 0.66
Compound (SMILES): Cc1cc(=O)c2cc(C(=O)Nc3ccccc3C)ccc2[nH]1
InChIKey: YTUGNHYAYUMYDQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 3.4, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2)c1C
InChIKey: QQDPRGVPYOPPBA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.37, ALogP 3.07, HBA 5, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): O=C(NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1)c1ccccc1
InChIKey: ZBADYBKPDJJDAV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.21, ALogP 4.45, HBA 4, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): COC(=O)[C@@H](NC(=O)NC1CCCc2ccccc21)C(C)C
InChIKey: CGWXLEFVTFNJOY-LOACHALJSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.39, ALogP 2.56, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): Cc1ccc(CSCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: VBTKWAGCPSDJGT-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 469.03, ALogP 3.33, HBA 5, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CC(=O)c1ccc(N/C=C2/C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)cc1
InChIKey: BXQOLWNXUZQZSP-JJIBRWJFSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 501.97, ALogP 5.02, HBA 6, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIKey: RTJMGIJCKXDTQC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.42, ALogP 1.75, HBA 7, HBD 1, PSA 100.16, QED 0.72
Compound (SMILES): COc1ccc(-c2noc(CCCOc3ccccc3)n2)cc1OC
InChIKey: YEQQSYNQFNIVQJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.38, ALogP 3.77, HBA 6, HBD 0, PSA 66.61, QED 0.58
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4cnccn4)=NN[C@@H]3C2=O)cc1
InChIKey: BYHZHBASVVATNA-OCCSQVGLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.31, ALogP 0.05, HBA 8, HBD 1, PSA 128.41, QED 0.61
Compound (SMILES): Cc1cccc(-n2ncc3c(Nc4ccc(F)cc4)ncnc32)c1
InChIKey: CTQVDIVACCDMGM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.34, ALogP 4.01, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C(N)=O)o1
InChIKey: BMFPTCJZPSYBKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.26, ALogP 1.89, HBA 5, HBD 1, PSA 82.53, QED 0.84
Compound (SMILES): Cc1ccccc1OCCNC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: WFSRJBBOCYOFMA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.35, ALogP 0.9, HBA 5, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): O=C1C2=C(C(=O)c3ccccc31)[C@H]1O[C@](c3ccsc3)(Cc3c1ccc1ccccc31)O2
InChIKey: AAPYABDDRJQDDE-AHKZPQOWSA-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 436.49, ALogP 5.73, HBA 5, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): Cc1cccc(N2C(=O)CC(N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(N(C)C)cc3)C2=O)c1
InChIKey: AGNCTQYSKRYEFE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 504.66, ALogP 3.94, HBA 6, HBD 1, PSA 73.71, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)c2coc3ccc(O)c(Cl)c23)cc1
InChIKey: RQMQHWZULJDQFW-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 286.71, ALogP 4.33, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1
InChIKey: LPSIUMWGBWKQTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.53, ALogP 1.66, HBA 5, HBD 0, PSA 70.16, QED 0.69
Compound (SMILES): CCOc1ccc2c(CC)cc(=O)oc2c1OCC
InChIKey: YYJIFVIJKXHBSH-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 262.3, ALogP 3.15, HBA 4, HBD 0, PSA 48.67, QED 0.78
Compound (SMILES): N#CC1=C2SCN(C3CCCCC3)CN2C(=O)CC1c1ccc(F)cc1
InChIKey: DDNSBDLOTWMDMU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.48, ALogP 4.17, HBA 4, HBD 0, PSA 47.34, QED 0.78
Compound (SMILES): Oc1c(Cl)cc(Cl)c2c1NCCC2
InChIKey: OOYLCPWMVWUZDX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.08, ALogP 3.06, HBA 2, HBD 2, PSA 32.26, QED 0.66
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1
InChIKey: ORYDQAXLGVQXRG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.6, ALogP 5.87, HBA 4, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)c1c(O)nc2ccccc2c1O
InChIKey: UTDJYUIKFCXQTE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.36, ALogP 1.55, HBA 6, HBD 4, PSA 142.61, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCCC3)n2)cc1
InChIKey: WCARCGJSAUFDJM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.45, ALogP 4.28, HBA 5, HBD 0, PSA 55.32, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2ccncc2)cc1
InChIKey: JJCFKNYYQZDTMT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 198.27, ALogP 2.81, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
InChIKey: CTZWJTPVNUHRKA-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 286.36, ALogP 2.89, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): COc1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1
InChIKey: CWAWGHLJWDLHJP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.44, ALogP 1.96, HBA 8, HBD 1, PSA 77.33, QED 0.64
Compound (SMILES): c1ccc(Cn2c(Sc3nnnn3-c3ccccc3)nnc2-c2ccccc2)cc1
InChIKey: HGGCFYNXVNWGBC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.49, ALogP 4.12, HBA 8, HBD 0, PSA 74.31, QED 0.42
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: QWWHIHOJNABPDD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.39, ALogP 4.97, HBA 4, HBD 1, PSA 77.17, QED 0.41
Compound (SMILES): Nc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl
InChIKey: QUQGALBBEJXJRE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.65, ALogP 3.49, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: WGQPJPGVHXXIAT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.61, ALogP 3.52, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): O=Cc1c(O)nc2ccccc2c1NCc1ccc(Cl)cc1
InChIKey: XEUVHCGNKSWIEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 312.76, ALogP 4.02, HBA 4, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): CC(C)Cn1nc2c3c(ccc2c1O)C(=O)c1ccccc1C3=O
InChIKey: YLPMQCRSEGCZMW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.35, ALogP 3.17, HBA 5, HBD 1, PSA 72.19, QED 0.62
Compound (SMILES): O=c1oc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: FIIDMKOKFYKKMG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.13, ALogP 3.62, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(=O)n(-c5ccccc5)c(=O)[nH]c4c3)CC2)cc1
InChIKey: WQONCAZTFOLGGY-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 468.51, ALogP 2.84, HBA 6, HBD 1, PSA 95.48, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccs2)cc1
InChIKey: GZVULUWLNYNYPV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.46, ALogP 0.92, HBA 5, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): COC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIKey: KEFNCPLKMPVCML-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.44, ALogP 3.53, HBA 5, HBD 0, PSA 62.98, QED 0.48
Compound (SMILES): CCCCC/S(CC1CC1(Cl)Cl)=N\S(=O)(=O)c1ccc(C)cc1
InChIKey: KLCZTZGOIQCPOB-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 396.41, ALogP 4.87, HBA 2, HBD 0, PSA 46.5, QED 0.46
Compound (SMILES): COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@@H]2CC[C@H]1N2C.O=C(O)C(=O)O
InChIKey: KAMIALPVWOBCRQ-LXZWUTDNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 255.27, ALogP -0.39, HBA 6, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): CCn1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O
InChIKey: IGWBIEDITXEORK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.33, ALogP 0.11, HBA 6, HBD 1, PSA 91.55, QED 0.87
Compound (SMILES): C=CCn1c(S)nnc1-c1ccccc1OC
InChIKey: DPRJSPFDWWPZKN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 247.32, ALogP 2.43, HBA 5, HBD 1, PSA 39.94, QED 0.67
Compound (SMILES): COc1ccc(Oc2ccc(-c3cc[nH]n3)cc2)cc1
InChIKey: DQUCWLYNWVXPCI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.3, ALogP 3.88, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2Cl)CC1
InChIKey: WQUSCJHYDVOLIP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.92, ALogP 4.1, HBA 4, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CSc1nnnn1-c1ccccc1SC
InChIKey: DZOYRMNMNAUVMU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.53, ALogP 2.96, HBA 10, HBD 1, PSA 99, QED 0.46
Compound (SMILES): CCN1CCN(C(C(=O)NC2CCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIKey: CLNSJUAXABWTBX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.47, ALogP 2.06, HBA 7, HBD 1, PSA 97.18, QED 0.57
Compound (SMILES): COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1csnn1
InChIKey: JSLMXUGJIDDSDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.44, ALogP 2.25, HBA 6, HBD 1, PSA 84.42, QED 0.85
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: YVTZYBAMFXKGSI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.51, ALogP 3.35, HBA 3, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): COCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2
InChIKey: SCXSSLUALBINTR-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.45, ALogP 1.43, HBA 4, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CCCCOc1ccc(OCCNS(=O)(=O)N(C)C)cc1
InChIKey: OQSGJNVOZPHVOO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.42, ALogP 1.64, HBA 4, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): CCOP(=O)(OCC)O/C(=C/Cl)c1ccc(Cl)cc1Cl
InChIKey: FSAVDKDHPDSCTO-XYOKQWHBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.57, ALogP 5.73, HBA 4, HBD 0, PSA 44.76, QED 0.46
Compound (SMILES): COc1cccc(C2=CC(c3cc(OC)ccc3OC)n3nnnc3N2)c1
InChIKey: OUKVQUMJFAGIQU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.39, ALogP 2.75, HBA 8, HBD 1, PSA 83.32, QED 0.74
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO
InChIKey: MRHPVCRIYDAZGJ-BQYQJAHWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.53, ALogP 2.68, HBA 9, HBD 1, PSA 118.92, QED 0.32
Compound (SMILES): Cc1oc(CC(C)C)cc1C(=O)Nc1cccc2ccccc12
InChIKey: ZVRSMKNTOQLIHK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.39, ALogP 5.19, HBA 2, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)c2nc3c4ccccc4c4ccccc4c3nc2[nH]1
InChIKey: BKGOEQARIFRUQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.3, ALogP 2.47, HBA 4, HBD 2, PSA 91.5, QED 0.34
Compound (SMILES): CC(=O)NC1(c2ccc(F)cc2)CCN(C(=O)Nc2ccc(F)cc2F)CC1
InChIKey: NNODQMUJIBPBLW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.39, ALogP 3.76, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: CJVCESLTXLUSFV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.5, ALogP 3.92, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): C=CCCN(C1CCCC1)S(=O)(=O)c1ccccc1Br
InChIKey: WEMSMXMTMRHBGF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.3, ALogP 3.96, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): Cc1ccc(OCCn2c(C)nc3ccccc32)cc1
InChIKey: PQJZMXBWFCAZTB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 266.34, ALogP 3.73, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
InChIKey: IMELUEDAUTWSCP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.42, ALogP 3.4, HBA 7, HBD 1, PSA 92.26, QED 0.54
Compound (SMILES): O=C(O)C1C2CCC(CC2)C1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: BEYAEIJMMUGRIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.46, ALogP 2.61, HBA 3, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): CN(C)CCN(Cc1cccs1)c1ccccn1
InChIKey: HNJJXZKZRAWDPF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 261.39, ALogP 2.71, HBA 4, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)o1
InChIKey: WVZUWHHZXPRUPB-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 361.46, ALogP 3.62, HBA 4, HBD 1, PSA 76.38, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccco2)cc1
InChIKey: VAQFNHJFGAQQIR-SFQUDFHCSA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.37, ALogP 3.39, HBA 4, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc2c(c1)NCc1cccc(OC)c1O2
InChIKey: ZKMRNPBEBOXDCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 3.59, HBA 5, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: GAIDRBHRRNCRQG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.32, ALogP 3.1, HBA 6, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2)[nH]n1
InChIKey: QHRSESMSOJZMCO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 158.2, ALogP 2.39, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S
InChIKey: AJOCFOTYYPUXLO-WEVVVXLNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 1.88, HBA 6, HBD 1, PSA 100.75, QED 0.39
Compound (SMILES): Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)NC(C)(C)C
InChIKey: HWJXMNVALNUKMO-UVTDQMKNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.39, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.65
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: VGNBTOMRNPGGLG-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 338.39, ALogP 3.96, HBA 4, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): O=C(O)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIKey: AHZAEZDHBZOUCG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.27, ALogP 2.63, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COC(N)=O)O2)c(=O)[nH]c1=O
InChIKey: JRFMQYYYSBWMED-XLPZGREQSA-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 285.26, ALogP -1.41, HBA 7, HBD 3, PSA 136.64, QED 0.62
Compound (SMILES): O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccccc1
InChIKey: VSDXFEUNBNLSPF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.43, ALogP 3.35, HBA 8, HBD 0, PSA 86.7, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIKey: ZMPNXHSQFOZINM-ZHZULCJRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.91, ALogP 5.69, HBA 4, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): CCCCC(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: QFCCYBSDVVCERY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.49, ALogP 4.4, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1cccnc1Cl
InChIKey: QZYAKMSAYFYZCK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.83, ALogP 4.66, HBA 5, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): Oc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCC2
InChIKey: QTCGYVCVHYRQGX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.28, ALogP 2.73, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIKey: NDDQODHEJCVPNW-IZZDOVSWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.44, ALogP 3.53, HBA 6, HBD 2, PSA 102.73, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1
InChIKey: GEKMGXOSWJZGLZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.48, ALogP 5.38, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): C=CCNC(=O)C(C)Sc1ccc(Cl)cc1
InChIKey: QRQFDMMEFXCGLI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.77, ALogP 3.12, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Oc1ccc(CNc2ccccc2)c2cccnc12
InChIKey: KPZWEHRUSPUFCK-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: WUKWGUZTPMOXOW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.35, ALogP 4.15, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): COc1cccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)c1
InChIKey: VKQKOOZZLOKLOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.26, HBA 4, HBD 0, PSA 66.22, QED 0.87
Compound (SMILES): O=C(NCCN1CCc2ccccc2C1)C1CC(=O)N(C2CCCC2)C1
InChIKey: PONUMWZQSDCKKP-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 355.48, ALogP 1.95, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1.Cl
InChIKey: SMPUTUSSTZASMP-DLCIMMPPSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 918.07, ALogP -0.93, HBA 21, HBD 5, PSA 273.62, QED 0.04
Compound (SMILES): COc1ccc(OC(C)C(=O)NCc2cccnc2)cc1
InChIKey: XLJUUETYRQBSAC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.33, ALogP 2.17, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2ccncc2)C(C)C)cc1
InChIKey: NOSLHSILNVUZMT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.5, ALogP 4.13, HBA 3, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)cc1
InChIKey: ZCHGSXUPKMIUDM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 448.53, ALogP 3.24, HBA 8, HBD 1, PSA 102.24, QED 0.55
Compound (SMILES): O=C(NC(N=C(S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: AXIUWEFVSZJIOG-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 476.77, ALogP 4.71, HBA 4, HBD 4, PSA 100.02, QED 0.21