lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MDA-MB-468 cells assessed as reduction in Akt phosphorylation at Tyr308 residue after 2 hrs
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: CNCRCDLWUGCPSJ-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 369.49, ALogP 4.14, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of full length recombinant human HDAC10 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: QORZLVRQZMNLOM-NKQBFHEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR (unknown origin) expressed in HEK cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1081.33
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1)) clade 2 neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIKey: ASSXNRYAUYXUGB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: HDAC Inhibition Assays: This example describes in vitro inhibition properties of exemplary HDAC11 inhibitors for various HDACs. HDAC inhibition assays were performed using an electrophoretic mobility shift assay at Nanosyn, Inc. (Santa Clara, Calif.). Full length human recombinant HDAC proteins were expressed in the baculoviral system and purified by affinity chromatography. A human recombinant HDAC3 was co-expressed with nuclear receptor corepressor (Ncor2). The following peptide substrates were used: FAM-RHKK(Ac)-NH2 for HDAC3, HDAC6 and HDAC8; FITC-H3K27(Ac)-NH2 for HDAC1, HDAC2 and HDAC10; FAM-RHKK(tri-fluor-Ac)-NH2 for HDAC4, HDAC5, HDAC7, HDAC9 and HDAC11. Reactions consisting of compound, enzyme, and substrate were performed in reaction buffer (comprised of 100 mM HEPES, pH7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100) at 25° C. and quenched by the addition of termination buffer (100 mM HEPES, pH7.5, 0.01% Triton X-100, 0.05% SDS). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide were measured and analyzed using the LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The IC50 values of inhibitors were determined by fitting the %-inhibition curves with 4 parameter dose-response model using XLfit 4 software (IDBS).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.37, ALogP 3.96, HBA 4, HBD 3, PSA 81.25, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1)) clade 2 neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1)) clade 2 neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 24520 nM (pChEMBL 4.610000133514404)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1)) clade 2 neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo1B cells assessed as reduction in AKT phosphorylation at ser473 residue preincubated for 60 mins followed by anti-IgM stimulation measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1
InChIKey: CNCRCDLWUGCPSJ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins by alphalisa assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.49, ALogP 4.14, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human HDAC6 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: QORZLVRQZMNLOM-NKQBFHEZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from DOR (unknown origin) expressed in HEK cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1081.33
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1)) clade 2 neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIKey: ASSXNRYAUYXUGB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 390.37, ALogP 3.96, HBA 4, HBD 3, PSA 81.25, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus (A/chicken/Bangli/BBVD-563/2007(H5N1)) clade 2 neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 44570 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) Lys2 labeling site by KiNativ Profiling analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIKey: ASSXNRYAUYXUGB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 390.37, ALogP 3.96, HBA 4, HBD 3, PSA 81.25, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 29510 nM (pChEMBL 4.53000020980835)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) by KiNativ Profiling analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIKey: ASSXNRYAUYXUGB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.37, ALogP 3.96, HBA 4, HBD 3, PSA 81.25, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus
UniProt: Q3S340
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus
UniProt: Q3S340
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) ACT labeling site by KiNativ Profiling analysis
Measurement: IC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3KC2beta (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus
UniProt: Q3S340
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus
UniProt: Q3S340
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus
UniProt: Q3S340
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus
UniProt: Q3S340
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of ARG (unknown origin) ACT labeling site by KiNativ Profiling analysis
Measurement: IC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: Inhibition of PI3KC2gamma (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus
UniProt: Q3S340
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus
UniProt: Q3S340
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase D197E mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 40050 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase D197E mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 79030 nM (pChEMBL 4.099999904632568)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin) ACT labeling site by KiNativ Profiling analysis
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of PI3KC3 (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase D197E mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase D197E mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase D197E mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 14480 nM (pChEMBL 4.840000152587891)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase D197E mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 32230 nM (pChEMBL 4.489999771118164)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin) ACT labeling site by KiNativ Profiling analysis
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase D197E mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of Influenza B virus (B/Perth/211/2001) neuraminidase D197E mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 25140 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 36260 nM (pChEMBL 4.440000057220459)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 (unknown origin) ACT labeling site by KiNativ Profiling analysis
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: PAQUFWFUOVDUIO-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of P13Kgamma (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.56, ALogP 3.23, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 3705 nM (pChEMBL 5.429999828338623)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)CCO
InChIKey: SVILRGMXTMNWJP-XYLHZXCYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 25990 nM (pChEMBL 4.579999923706055)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) ACT labeling site by KiNativ Profiling analysis
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 3675 nM (pChEMBL 5.429999828338623)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of FER (unknown origin) ACT labeling site by KiNativ Profiling analysis
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/NWS/G70C(H1N9)) neuraminidase E119G mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/NWS/G70C(H1N9)) neuraminidase E119G mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/NWS/G70C(H1N9)) neuraminidase E119G mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1C[C@H](O)CO
InChIKey: NDXUMNONGSWWQV-QYKRXNJRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/NWS/G70C(H1N9)) neuraminidase E119G mutant activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
InChIKey: XCLPBILTRRWOIL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Electrophoretic Mobility Shift Assay: Activity was measured using electrophoretic mobility shift assays with full length human recombinant HDAC proteins and fluorescently labeled peptide substrates.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64