lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and tween20 by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 16891 nM (pChEMBL 4.769999980926514)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in presence of GSH and tween20 by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of full length recombinant human His-tagged IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID435024]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  9400 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): Cc1ccc([S+]([O-])c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FRBRHPUZSWIODD-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.3, ALogP 2.61, HBA 6, HBD 0, PSA 105.12, QED 0.42
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1784, AID2126, AID2135, AID2140, AID2682, AID2686, AID435024, AID435027, AID449726, AID449727, AID488869, AID488871, AID488884]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 > 71472 nM (pChEMBL 4.145999908447266)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 < 1240 nM (pChEMBL 5.9070000648498535)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 886.38 nM (pChEMBL 6.050000190734863)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784]
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2686, AID449726, AID488869]
Measurement: IC50 = 6069 nM (pChEMBL 5.21999979019165)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-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 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 < 1240 nM (pChEMBL 5.9070000648498535)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 < 1240 nM (pChEMBL 5.9070000648498535)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2682, AID435027, AID449727, AID488884]
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS HePTP Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID435032, AID521]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: IDGTWRDUXOOGGJ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 372.42, ALogP 4.48, HBA 4, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3cc(C#Cc4cccc(N)c4)ccc3o2)cc1
InChIKey: DBWMSGYCDWNJBU-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.45, ALogP 4.51, HBA 4, HBD 1, PSA 59.47, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1
InChIKey: AIANRPXVPWSBOY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71412 nM (pChEMBL 4.145999908447266)
Descriptors: MW 293.35, ALogP 0.51, HBA 4, HBD 2, PSA 99.06, QED 0.85
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 > 71472 nM (pChEMBL 4.145999908447266)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: IDGTWRDUXOOGGJ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 372.42, ALogP 4.48, HBA 4, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3cc(C#Cc4cccc(N)c4)ccc3o2)cc1
InChIKey: DBWMSGYCDWNJBU-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.45, ALogP 4.51, HBA 4, HBD 1, PSA 59.47, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1
InChIKey: AIANRPXVPWSBOY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71412 nM (pChEMBL 4.145999908447266)
Descriptors: MW 293.35, ALogP 0.51, HBA 4, HBD 2, PSA 99.06, QED 0.85
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 > 71472 nM (pChEMBL 4.145999908447266)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ZPHDWPCDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst1 receptor in CHO cells after 2 hrs by autoradiography
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1637.91
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCCCC1
InChIKey: QQURIRADMQBJKA-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.57, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCCCC1
InChIKey: ICQOHPXXADVTOI-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 373.54, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CC(C)Oc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCCCC1
InChIKey: UZNIOGPVPVRLBZ-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.6, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CCc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCCCC1
InChIKey: UDOOJCCOQATUAM-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.57, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(CC)CC2)CCCCC1
InChIKey: YGTKBUSFMKESCS-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 373.54, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C3CC3)CC2)CCCCC1
InChIKey: NZCJBWNCSCYPKE-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.55, ALogP 3.3, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C3CCC3)CC2)CCCCC1
InChIKey: GKHQMAHQZSEGLJ-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.58, ALogP 3.69, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C3CCCC3)CC2)CCCCC1
InChIKey: JHYUXYFUZXQBNW-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.61, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCNCC2)CCCCC1
InChIKey: YFQFHHCYQKYDBC-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.49, ALogP 2.42, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1
InChIKey: XYIZKSAJWLDDOW-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(c3ccccc3)CC2)CCCCC1
InChIKey: QLUDDTVPEHHTBK-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 421.59, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCc2ccccc2C1
InChIKey: DXJDRYFGOJIXGT-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.53, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCCC1
InChIKey: ONPQCEXLFJTISF-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.49, ALogP 2.38, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCOCC1
InChIKey: QSDOZSRIMYNGLX-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.54, ALogP 2.39, HBA 5, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCN(c2ccccc2)CC1
InChIKey: QQYVQGUQVYVEFA-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.63, ALogP 3.49, HBA 5, HBD 1, PSA 48.05, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)NCC(c1ccc(C)cc1)N1CCN(C)CC1
InChIKey: DCDYUJVUWIMBKK-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.49, ALogP 2.72, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccccc2)cc1OC
InChIKey: IPZJNJPAVPZHJM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant P300 CH1 domain assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465.57, ALogP 5.28, HBA 5, HBD 0, PSA 65.07, QED 0.47
Compound (SMILES): CCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIKey: CBTLHSMHNIHVBP-QMMMGPOBSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa PAO1 MW1 (pUM15) LasR after 8 hrs by beta-galactosidase reporter gene assay relative to OdDHL
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 229.3, ALogP 0.89, HBA 4, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIKey: DTKPMZLHSRTKNJ-AWEZNQCLSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri ESI 114 (delta-LuxI) LuxR assessed as inhibition of OdDHL-induced quorum sensing activation after 8 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.46, ALogP 3.23, HBA 4, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): CCCCC/C=C/CCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: MJZVDDVMMUIMCG-UZYOAWRESA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR cognate receptor expressed in Escherichia coli harboring pKDT17 assessed as activation of lasB expression by LacZ reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 295.38, ALogP 2.29, HBA 4, HBD 1, PSA 72.47, QED 0.29
Compound (SMILES): O=C(CCCCCCCCCN=C=S)CC(=O)N[C@H]1CCOC1=O
InChIKey: OGDSYRZYJUKJBP-HNNXBMFYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.47, ALogP 2.6, HBA 6, HBD 1, PSA 84.83, QED 0.18
Compound (SMILES): O=C(CCCCCCCCCCN=C=S)CC(=O)N[C@H]1CCOC1=O
InChIKey: OQQSOMPKHZHULI-INIZCTEOSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR receptor assessed as inhibition of bioluminescence by reporter gene assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 368.5, ALogP 2.99, HBA 6, HBD 1, PSA 84.83, QED 0.17
Compound (SMILES): O=C(CCCCCCCCCNC(=O)CBr)CC(=O)N[C@H]1CCOC1=O
InChIKey: PUZLPYAMDWEIDF-HNNXBMFYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR receptor assessed as inhibition of bioluminescence by reporter gene assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 433.34, ALogP 2.01, HBA 5, HBD 2, PSA 101.57, QED 0.19
Compound (SMILES): CCCCCCCCCNC(=O)CC(=O)c1ccccc1
InChIKey: CEDIHMZHLKYWFN-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.42, ALogP 4.13, HBA 2, HBD 1, PSA 46.17, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: GSSGCGPLOMFZQE-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa MW1 LasR assessed as inhibition of protein interaction with OdDHL by beta-galactosidase reporter gene assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.25, ALogP 5.5, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCc3ccc(Cl)cc3)cc21
InChIKey: DAKWZMIFSDKJDV-UHFFFAOYSA-N
Target: Autoinducer 1 sensor kinase/phosphatase LuxN (SINGLE PROTEIN), Vibrio harveyi
UniProt: P0C5S6
Assay: Inhibition of LuxN-dependent bioluminescence in Vibrio harveyi
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 478.01, ALogP 3.26, HBA 4, HBD 2, PSA 95.58, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)cc1
InChIKey: BIBHQRGCGJCTRJ-UHFFFAOYSA-N
Target: Autoinducer 1 sensor kinase/phosphatase LuxN (SINGLE PROTEIN), Vibrio harveyi
UniProt: P0C5S6
Assay: Inhibition of LuxN-dependent bioluminescence in Vibrio harveyi
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 447.58, ALogP 3.23, HBA 6, HBD 2, PSA 97.39, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: JLIKZHZECPXNKN-UHFFFAOYSA-N
Target: Autoinducer 1 sensor kinase/phosphatase LuxN (SINGLE PROTEIN), Vibrio harveyi
UniProt: P0C5S6
Assay: Inhibition of LuxN-dependent bioluminescence in Vibrio harveyi
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.28, ALogP 5.06, HBA 3, HBD 0, PSA 51.21, QED 0.58
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCC(=O)NC2CCCC2)cc1
InChIKey: CQXWQELSLNCUNV-UHFFFAOYSA-N
Target: Autoinducer 1 sensor kinase/phosphatase LuxN (SINGLE PROTEIN), Vibrio harveyi
UniProt: P0C5S6
Assay: Inhibition of LuxN-dependent bioluminescence in Vibrio harveyi
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 337.46, ALogP 4.45, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C)OC(=O)CSc1nc2ccccc2[nH]1
InChIKey: HIFJWDBUUBMUAV-UHFFFAOYSA-N
Target: Autoinducer 1 sensor kinase/phosphatase LuxN (SINGLE PROTEIN), Vibrio harveyi
UniProt: P0C5S6
Assay: Inhibition of LuxN-dependent bioluminescence in Vibrio harveyi
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 250.32, ALogP 2.61, HBA 4, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1)NC1CCOC1=O
InChIKey: BKVYYPQMGSVOHB-UHFFFAOYSA-N
Target: CviR transcriptional regulator (SINGLE PROTEIN), Chromobacterium violaceum
UniProt: D3W065
Assay: Inhibition of Chromobacterium violaceum CviR-dependent GFP fluorescence in Escherichia coli
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 297.74, ALogP 1.93, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: YVEPCRMWSAAWMS-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 503.96, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccccc1Br)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: ZUMLKTASSKFUKL-WYMLVPIESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 548.41, ALogP 6.15, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: YXNNODYJPHMGGQ-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 548.41, ALogP 6.15, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: LOKQCBKLWIHJHQ-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 538.4, ALogP 6.69, HBA 3, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: HWBMJMGWPHJILX-KPKJPENVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 538.4, ALogP 6.69, HBA 3, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): COc1cccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)c1
InChIKey: WXJTUZBQJKNORV-GXDHUFHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 499.54, ALogP 5.39, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1
InChIKey: JKIIACFVWBANDY-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 499.54, ALogP 5.39, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1OC
InChIKey: GOFVWKFVLNCYPN-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.56, ALogP 5.4, HBA 5, HBD 2, PSA 94.09, QED 0.25
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1
InChIKey: CTHXWTWENWSISP-RVDMUPIBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 483.54, ALogP 5.69, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc1N(C(C)=O)c1ccccc1
InChIKey: OLKCLGIIQNHVQW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.55, ALogP 4.64, HBA 8, HBD 1, PSA 118.89, QED 0.3
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc1N(C(C)=O)c1cccc(C)c1
InChIKey: YGQCVEGMIVCPAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.58, ALogP 4.95, HBA 8, HBD 1, PSA 118.89, QED 0.29
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc1N(C(C)=O)c1cc(C)cc(C)c1
InChIKey: NHGDPLRJGQMZKA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 535.61, ALogP 5.26, HBA 8, HBD 1, PSA 118.89, QED 0.27
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc1N(C(C)=O)c1ccc(C)cc1
InChIKey: NJSJRDFIVWEJKR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 521.58, ALogP 4.95, HBA 8, HBD 1, PSA 118.89, QED 0.29
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc1N(C(C)=O)c1ccc(CC)cc1
InChIKey: ZRKBNUZOKJVGON-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 535.61, ALogP 5.2, HBA 8, HBD 1, PSA 118.89, QED 0.26
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc1Nc1cccc(C)c1
InChIKey: FERVZELTMKGKFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 479.54, ALogP 5.01, HBA 8, HBD 2, PSA 110.61, QED 0.3
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc(-c2ccncc2)ccc1Cl
InChIKey: XSOBJKMQOOTZTK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 371.27, ALogP 5.03, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc(-c2ccc(C(F)(F)F)cn2)ccc1Cl
InChIKey: OBKVOVQRLZZJGU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 439.26, ALogP 6.05, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc(-c2ccc(Cl)cn2)ccc1Cl
InChIKey: IVPGVESHRNUDJM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.71, ALogP 5.68, HBA 2, HBD 1, PSA 41.99, QED 0.59