lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCC2CCNCC2)cc1
InChIKey: HSZRKOPMCINGBW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.55, ALogP 3.16, HBA 5, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1
InChIKey: GVYHLYWBDITGOO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.61, ALogP 3.89, HBA 5, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCCC2CCNCC2)cc1
InChIKey: SEWQUULKELVECC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.58, ALogP 3.55, HBA 5, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIKey: HYCYVOACBCVPJA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.15, ALogP 3.93, HBA 4, HBD 0, PSA 55.2, QED 0.75
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: PLFXFPSZSLXQFL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.46, ALogP 3.64, HBA 7, HBD 1, PSA 83.36, QED 0.57
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1
InChIKey: FGXSOXXSWXJIQM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.57, ALogP 2.33, HBA 7, HBD 1, PSA 83.36, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1
InChIKey: FLCLHXMTMSHLQL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.61, ALogP 3.25, HBA 6, HBD 1, PSA 70.47, QED 0.62
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1
InChIKey: JQFOPXWJVQBOHK-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.64, ALogP 3.28, HBA 6, HBD 0, PSA 61.68, QED 0.56
Compound (SMILES): Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl
InChIKey: YOJJQIDWBPPINE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.49, ALogP 3.35, HBA 6, HBD 0, PSA 61.68, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: DDBJRRSRULFXBC-BYNNNNKLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 15960 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.45, ALogP 3.09, HBA 4, HBD 1, PSA 72.63, QED 0.58
Compound (SMILES): CC(=O)OC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: DJJDMDCQSLKDBW-YEOLMYPVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.45, ALogP 3.09, HBA 4, HBD 1, PSA 72.63, QED 0.58
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](COC(=O)C2CC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: DKYAPNCLSWLGEV-CCFTVXDOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.49, ALogP 3.48, HBA 4, HBD 1, PSA 72.63, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](COC(=O)C2CCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: CUPQJPMQXXJSAK-PBWVOLNLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 452.52, ALogP 3.87, HBA 4, HBD 1, PSA 72.63, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](COC(=O)C2CCCC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: HZKRKRMDFDMUHJ-FAODYONGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.54, ALogP 4.26, HBA 4, HBD 1, PSA 72.63, QED 0.48
Compound (SMILES): CC(=O)NC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: GDRYWXSIQDOYFP-YEOLMYPVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 411.47, ALogP 2.66, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
InChIKey: UPYWNAQJAZBAGX-UJAPCULTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 523.62, ALogP 3.81, HBA 4, HBD 2, PSA 92.5, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1[C@H](CNS(=O)(=O)C(F)(F)F)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F
InChIKey: UBHNJMJLCJASME-KTMFAHBVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant his6-tagged DPP9 (unknown origin) using Ala-Pro-AMC as substrate by continuous fluorometric method
Measurement: IC50 = 56720 nM (pChEMBL 4.25)
Descriptors: MW 501.49, ALogP 2.96, HBA 4, HBD 2, PSA 92.5, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2O
InChIKey: UVSBTRVDVBPUOS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.45, ALogP 3.66, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
InChIKey: DCBAUCRPRDYNOG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 309.45, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): c1ccc(CNC2CCc3ccccc3CC2)cc1
InChIKey: DPUYSZJVGFTTMX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 251.37, ALogP 3.72, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): c1ccc(CCNC2CCc3ccccc3CC2)cc1
InChIKey: GVXRNVRTZGRWBH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 265.4, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): c1ccc(CCCCNC2CCc3ccccc3CC2)cc1
InChIKey: MSCYBWIUMIJJDT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 293.45, ALogP 4.55, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): c1ccc(C2CCN(C3CCc4ccccc4CC3)CC2)cc1
InChIKey: DHMDOIVYRXIWRW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 305.46, ALogP 4.81, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): c1ccc(N2CCN(C3CCc4ccccc4CC3)CC2)cc1
InChIKey: CZIBHYWYOVBRJX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.45, ALogP 3.76, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): c1ccc(CC2CCN(C3CCc4ccccc4CC3)CC2)cc1
InChIKey: VWLUFYCJZSWCQR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 319.49, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): c1ccc([C@H]2CC[C@@H](NC3CCc4ccccc4CC3)CC2)cc1
InChIKey: NWGKQRBTWLCEFA-DKXQDJALSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 319.49, ALogP 5.25, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc([C@H]2CC[C@H](NC3CCc4ccccc4CC3)CC2)cc1
InChIKey: NWGKQRBTWLCEFA-AFARHQOCSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 319.49, ALogP 5.25, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): COc1ncc(Nc2ncccc2-c2nc(C)nc(N)n2)cc1F
InChIKey: MSQQWMIPDSCJOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.32, ALogP 2.11, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ncc(Nc2ncc(CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: YEWABQMWBKESOQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 357.35, ALogP 1.6, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: RFMMTRCKHHKIJM-MRVPVSSYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.38, ALogP 2.16, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: RFMMTRCKHHKIJM-QMMMGPOBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.38, ALogP 2.16, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): COc1ncc(Nc2ncc(C(O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: ZWLQCJDCCOOFJD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.35, ALogP 2.71, HBA 9, HBD 3, PSA 131.96, QED 0.53
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: JTIBGKGGRQKKJP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.4, ALogP 2.34, HBA 9, HBD 3, PSA 131.96, QED 0.61
Compound (SMILES): COc1ncc(Nc2ncc(C3(O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: LDEKSEIDMAEWQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.39, ALogP 2.09, HBA 9, HBD 3, PSA 131.96, QED 0.61
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: JCDSCTRINIXUJR-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.4, ALogP 2.21, HBA 9, HBD 3, PSA 131.96, QED 0.58
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: JCDSCTRINIXUJR-SECBINFHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.4, ALogP 2.21, HBA 9, HBD 3, PSA 131.96, QED 0.58
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)CO)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: VWJMXEJPKWZLNL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.43, ALogP 2.38, HBA 9, HBD 3, PSA 131.96, QED 0.57
Compound (SMILES): COc1ccc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZZDDSJQCHASOIC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.41, ALogP 2.2, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(F)c2)n1
InChIKey: QTCHCGFCYOHSMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminally GST-tagged mTOR (1360 to 2549 aa) (unknown origin) assessed as inhibition of 27BP1 phosphorylation after 90 mins by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.38, ALogP 2.33, HBA 8, HBD 3, PSA 122.73, QED 0.65
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C
InChIKey: ZVLPCWDGIPHSSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 5999 nM (pChEMBL 5.21999979019165)
Descriptors: MW 381.44, ALogP 2.51, HBA 9, HBD 3, PSA 131.96, QED 0.61
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C(F)(F)F
InChIKey: DDKMFSTVGYJPSR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.41, ALogP 3.22, HBA 9, HBD 3, PSA 131.96, QED 0.55
Compound (SMILES): CCc1cc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cnc1OC
InChIKey: BQJPZFLREHORGE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 395.47, ALogP 2.76, HBA 9, HBD 3, PSA 131.96, QED 0.58
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: HUEVBCXRDKKBRQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.57, ALogP 6.37, HBA 2, HBD 1, PSA 19.03, QED 0.36
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccccc2)CC1
InChIKey: JBXDGESFQNPBFT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 396.58, ALogP 6.23, HBA 2, HBD 1, PSA 19.03, QED 0.38
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(C)cc2)CC1
InChIKey: PEHVIDOBHKJWSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.6, ALogP 6.54, HBA 2, HBD 1, PSA 19.03, QED 0.35
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(O)cc2)CC1
InChIKey: QULTXLKAKCQMRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.57, ALogP 5.94, HBA 3, HBD 2, PSA 39.26, QED 0.37
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(OC)cc2)CC1
InChIKey: VGSYCJKOMDSIPP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 426.6, ALogP 6.24, HBA 3, HBD 1, PSA 28.26, QED 0.34
Compound (SMILES): CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(C(N)=O)cc2)CC1
InChIKey: CRBGNOGVLJKUSQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.6, ALogP 5.33, HBA 3, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): Cc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: OVVLDNUJGJJFNW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.54, ALogP 6.12, HBA 2, HBD 1, PSA 19.03, QED 0.4
Compound (SMILES): OCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: DTLONXZATYJNCF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.54, ALogP 5.3, HBA 3, HBD 2, PSA 39.26, QED 0.41
Compound (SMILES): COC(C)c1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: IREPBLFFNURPJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.59, ALogP 6.52, HBA 3, HBD 1, PSA 28.26, QED 0.32
Compound (SMILES): OCc1[nH]c2ccccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: IVMJBDLZRRUJCW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 398.55, ALogP 5.16, HBA 3, HBD 2, PSA 39.26, QED 0.43
Compound (SMILES): COC(C)c1[nH]c2ccccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: KYLUBFIZIDMYKO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 426.6, ALogP 6.38, HBA 3, HBD 1, PSA 28.26, QED 0.33
Compound (SMILES): CCc1[nH]c2cc(C)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: TVSACSZJCZUBIY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 410.6, ALogP 6.54, HBA 2, HBD 1, PSA 19.03, QED 0.35
Compound (SMILES): CCc1[nH]c2cc(O)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: RUBACXIFRPVRKI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 412.57, ALogP 5.94, HBA 3, HBD 2, PSA 39.26, QED 0.37
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccccc1
InChIKey: YWGYONXMCGHURW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.66, ALogP 7.83, HBA 3, HBD 0, PSA 8.17, QED 0.18
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1CC(=O)O
InChIKey: MPXYNWUUGMMVRW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 472.6, ALogP 5.93, HBA 4, HBD 1, PSA 45.47, QED 0.31
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cc1
InChIKey: QXCXDQFFJYBNTP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 534.67, ALogP 7.53, HBA 4, HBD 1, PSA 45.47, QED 0.18
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: QTAMIHYZGWVETD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 558.7, ALogP 7.01, HBA 6, HBD 1, PSA 62.63, QED 0.16
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cn1
InChIKey: YUCBOQQXHCEAOT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 535.66, ALogP 6.93, HBA 5, HBD 1, PSA 58.36, QED 0.19
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)cc1
InChIKey: JRCSAKBNGXSAGM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 562.73, ALogP 8.01, HBA 5, HBD 0, PSA 34.47, QED 0.11
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)nc1
InChIKey: WCDMZYLZUNFULY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 563.71, ALogP 7.4, HBA 6, HBD 0, PSA 47.36, QED 0.11
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1cccc(C(=O)O)n1
InChIKey: RKONWZSIRONAFM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 535.66, ALogP 6.93, HBA 5, HBD 1, PSA 58.36, QED 0.19
Compound (SMILES): CCOC(=O)c1cccc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)n1
InChIKey: MFNWFHKBFKEKAN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 563.71, ALogP 7.4, HBA 6, HBD 0, PSA 47.36, QED 0.11
Compound (SMILES): CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1cc(C(=O)O)ccn1
InChIKey: OVJKHLOCYYVIIT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 535.66, ALogP 6.93, HBA 5, HBD 1, PSA 58.36, QED 0.19
Compound (SMILES): CCOC(=O)c1ccnc(-n2c(CC)c(C3CCN(CCCSc4ccc(F)cc4)CC3)c3ccc(F)cc32)c1
InChIKey: VJUTWTGDFJIQRL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 563.71, ALogP 7.4, HBA 6, HBD 0, PSA 47.36, QED 0.11
Compound (SMILES): CCNC(=O)N[C@@H](CCN1CCC(c2c(CC)[nH]c3cc(F)ccc23)CC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: KVUCRPZZSWTVEJ-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 533.52, ALogP 6.68, HBA 2, HBD 3, PSA 60.16, QED 0.29
Compound (SMILES): CCNC(=O)N[C@@H](CCN1CCC(c2c(CC)n(-c3ccc(C(=O)O)cn3)c3cc(F)ccc23)CC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: CRQFSPXWIUARST-VWLOTQADSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 654.61, ALogP 7.23, HBA 5, HBD 3, PSA 99.49, QED 0.16
Compound (SMILES): CCNC(=O)N[C@@H](CCN1CCC(c2c(CC)n(-c3ccc(C(=O)OC)cn3)c3cc(F)ccc23)CC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: LGOIHCUQXWJJQO-SANMLTNESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: Displacement of [125J]-eotaxin-1 from rat CCR3 transfected in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 668.64, ALogP 7.32, HBA 6, HBD 2, PSA 88.49, QED 0.16
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: QWEBKNRGVXJIKS-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human Flt3 (unknown origin)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.91, ALogP 4.79, HBA 5, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIKey: FBQBEGGSOHQPPV-WKILWMFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Fast Patch Assay: Representative compounds were tested for hERG activity using the Fast Patch assay available from WuXiApptec (Shanghai China).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.86, ALogP 4.42, HBA 5, HBD 1, PSA 51.45, QED 0.75
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: VMXTWHCDROGRNY-HZCBDIJESA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 615.16, ALogP 6.93, HBA 8, HBD 3, PSA 132.12, QED 0.17
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: XMWUCMFVDXDRDE-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 601.13, ALogP 6.41, HBA 8, HBD 3, PSA 118.13, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ODHCNHMXLLLMPG-OLDVANGTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1026.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-AQJXLSMYSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1111.32
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@@H](CCCCC)NC1=O
InChIKey: IAXSAHXPKHCCRC-CLAROIROSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 537.7, ALogP 2.06, HBA 6, HBD 5, PSA 156.94, QED 0.13