lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of full-length BTK (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to full length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) assessed as inhibition constant using AQT0101 as substrate in presence of ATP by microplate reader analysis
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged EGFR cytoplasmic domain (669 to 1210 residues) (unknown origin) using AQT0734 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged JAK3 cytoplasmic domain (795 to 1124 residues) (unknown origin) using AQT0734 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of full-length GST tagged ITK (unknown origin) using AQT0734 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant BTK (unknown origin) preincubated for 1 hr in presence of ATP by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant ITK (unknown origin) preincubated for 1 hr in presence of ATP by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of recombinant TEC (unknown origin) preincubated for 2 hrs in presence of ATP by LanthaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of recombinant TXK (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant ERBB2 (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant ERBB4 (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant BLK (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of recombinant FGR (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of recombinant FYN (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant HCK (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of recombinant LCK (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of recombinant LYN (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant SRC (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of recombinant YES1 (unknown origin) preincubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Kinase Selectivity Assay: Preparation of Compounds to be Tested:1) Using DMSO to prepare 50× compound stock solutions (same as the stock solution in Example 34) for later use;2) diluting each compound at a 5-fold concentration gradient in a 96-well plate to 6 to 7 concentrations and ensuring that the drug volume in each well was 10 μl; and at the same time adding 100 μl of DMSO to prepare a blank control group and also preparing a negative control group without the enzyme substrate; and3) preparing another 96-well plate, adding 10 μl of each of the above compounds to 90 μl of the 1× kinase base buffer and mixing for 10 minutes to be uniform.Preparation of the Plate to be Tested:1) 5 μl of the mixed solution prepared as above in the 96-well plate was taken and transferred to a 384-well plate, with two replicate wells for each compound.Kinase Reaction:1) Preparing a 2.5× kinase solution and adding a corresponding 1× kinase base buffer;2) preparing a 2.5× polypeptide solution and adding FAM-labeled polypeptide and ATP in the 1× kinase base buffer; and3) adding 10 μl of 2.5× kinase solution to a 384-well plate to be tested, placing in a room-temperature environment for 10 minutes, and then adding 10 μl of the 2.5× polypeptide solution, reacting at 28° C. for 1 hour, and then adding 25 μl of a reaction stop buffer.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Kinase Selectivity Assay: Preparation of Compounds to be Tested:1) Using DMSO to prepare 50× compound stock solutions (same as the stock solution in Example 34) for later use;2) diluting each compound at a 5-fold concentration gradient in a 96-well plate to 6 to 7 concentrations and ensuring that the drug volume in each well was 10 μl; and at the same time adding 100 μl of DMSO to prepare a blank control group and also preparing a negative control group without the enzyme substrate; and3) preparing another 96-well plate, adding 10 μl of each of the above compounds to 90 μl of the 1× kinase base buffer and mixing for 10 minutes to be uniform.Preparation of the Plate to be Tested:1) 5 μl of the mixed solution prepared as above in the 96-well plate was taken and transferred to a 384-well plate, with two replicate wells for each compound.Kinase Reaction:1) Preparing a 2.5× kinase solution and adding a corresponding 1× kinase base buffer;2) preparing a 2.5× polypeptide solution and adding FAM-labeled polypeptide and ATP in the 1× kinase base buffer; and3) adding 10 μl of 2.5× kinase solution to a 384-well plate to be tested, placing in a room-temperature environment for 10 minutes, and then adding 10 μl of the 2.5× polypeptide solution, reacting at 28° C. for 1 hour, and then adding 25 μl of a reaction stop buffer.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinase Selectivity Assay: Preparation of Compounds to be Tested:1) Using DMSO to prepare 50× compound stock solutions (same as the stock solution in Example 34) for later use;2) diluting each compound at a 5-fold concentration gradient in a 96-well plate to 6 to 7 concentrations and ensuring that the drug volume in each well was 10 μl; and at the same time adding 100 μl of DMSO to prepare a blank control group and also preparing a negative control group without the enzyme substrate; and3) preparing another 96-well plate, adding 10 μl of each of the above compounds to 90 μl of the 1× kinase base buffer and mixing for 10 minutes to be uniform.Preparation of the Plate to be Tested:1) 5 μl of the mixed solution prepared as above in the 96-well plate was taken and transferred to a 384-well plate, with two replicate wells for each compound.Kinase Reaction:1) Preparing a 2.5× kinase solution and adding a corresponding 1× kinase base buffer;2) preparing a 2.5× polypeptide solution and adding FAM-labeled polypeptide and ATP in the 1× kinase base buffer; and3) adding 10 μl of 2.5× kinase solution to a 384-well plate to be tested, placing in a room-temperature environment for 10 minutes, and then adding 10 μl of the 2.5× polypeptide solution, reacting at 28° C. for 1 hour, and then adding 25 μl of a reaction stop buffer.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Kinase Selectivity Assay: Preparation of Compounds to be Tested:1) Using DMSO to prepare 50× compound stock solutions (same as the stock solution in Example 34) for later use;2) diluting each compound at a 5-fold concentration gradient in a 96-well plate to 6 to 7 concentrations and ensuring that the drug volume in each well was 10 μl; and at the same time adding 100 μl of DMSO to prepare a blank control group and also preparing a negative control group without the enzyme substrate; and3) preparing another 96-well plate, adding 10 μl of each of the above compounds to 90 μl of the 1× kinase base buffer and mixing for 10 minutes to be uniform.Preparation of the Plate to be Tested:1) 5 μl of the mixed solution prepared as above in the 96-well plate was taken and transferred to a 384-well plate, with two replicate wells for each compound.Kinase Reaction:1) Preparing a 2.5× kinase solution and adding a corresponding 1× kinase base buffer;2) preparing a 2.5× polypeptide solution and adding FAM-labeled polypeptide and ATP in the 1× kinase base buffer; and3) adding 10 μl of 2.5× kinase solution to a 384-well plate to be tested, placing in a room-temperature environment for 10 minutes, and then adding 10 μl of the 2.5× polypeptide solution, reacting at 28° C. for 1 hour, and then adding 25 μl of a reaction stop buffer.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Kinase Selectivity Assay: Preparation of Compounds to be Tested:1) Using DMSO to prepare 50× compound stock solutions (same as the stock solution in Example 34) for later use;2) diluting each compound at a 5-fold concentration gradient in a 96-well plate to 6 to 7 concentrations and ensuring that the drug volume in each well was 10 μl; and at the same time adding 100 μl of DMSO to prepare a blank control group and also preparing a negative control group without the enzyme substrate; and3) preparing another 96-well plate, adding 10 μl of each of the above compounds to 90 μl of the 1× kinase base buffer and mixing for 10 minutes to be uniform.Preparation of the Plate to be Tested:1) 5 μl of the mixed solution prepared as above in the 96-well plate was taken and transferred to a 384-well plate, with two replicate wells for each compound.Kinase Reaction:1) Preparing a 2.5× kinase solution and adding a corresponding 1× kinase base buffer;2) preparing a 2.5× polypeptide solution and adding FAM-labeled polypeptide and ATP in the 1× kinase base buffer; and3) adding 10 μl of 2.5× kinase solution to a 384-well plate to be tested, placing in a room-temperature environment for 10 minutes, and then adding 10 μl of the 2.5× polypeptide solution, reacting at 28° C. for 1 hour, and then adding 25 μl of a reaction stop buffer.
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Selectivity Assay: Preparation of Compounds to be Tested:1) Using DMSO to prepare 50× compound stock solutions (same as the stock solution in Example 34) for later use;2) diluting each compound at a 5-fold concentration gradient in a 96-well plate to 6 to 7 concentrations and ensuring that the drug volume in each well was 10 μl; and at the same time adding 100 μl of DMSO to prepare a blank control group and also preparing a negative control group without the enzyme substrate; and3) preparing another 96-well plate, adding 10 μl of each of the above compounds to 90 μl of the 1× kinase base buffer and mixing for 10 minutes to be uniform.Preparation of the Plate to be Tested:1) 5 μl of the mixed solution prepared as above in the 96-well plate was taken and transferred to a 384-well plate, with two replicate wells for each compound.Kinase Reaction:1) Preparing a 2.5× kinase solution and adding a corresponding 1× kinase base buffer;2) preparing a 2.5× polypeptide solution and adding FAM-labeled polypeptide and ATP in the 1× kinase base buffer; and3) adding 10 μl of 2.5× kinase solution to a 384-well plate to be tested, placing in a room-temperature environment for 10 minutes, and then adding 10 μl of the 2.5× polypeptide solution, reacting at 28° C. for 1 hour, and then adding 25 μl of a reaction stop buffer.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Selectivity Assay: Preparation of Compounds to be Tested:1) Using DMSO to prepare 50× compound stock solutions (same as the stock solution in Example 34) for later use;2) diluting each compound at a 5-fold concentration gradient in a 96-well plate to 6 to 7 concentrations and ensuring that the drug volume in each well was 10 μl; and at the same time adding 100 μl of DMSO to prepare a blank control group and also preparing a negative control group without the enzyme substrate; and3) preparing another 96-well plate, adding 10 μl of each of the above compounds to 90 μl of the 1× kinase base buffer and mixing for 10 minutes to be uniform.Preparation of the Plate to be Tested:1) 5 μl of the mixed solution prepared as above in the 96-well plate was taken and transferred to a 384-well plate, with two replicate wells for each compound.Kinase Reaction:1) Preparing a 2.5× kinase solution and adding a corresponding 1× kinase base buffer;2) preparing a 2.5× polypeptide solution and adding FAM-labeled polypeptide and ATP in the 1× kinase base buffer; and3) adding 10 μl of 2.5× kinase solution to a 384-well plate to be tested, placing in a room-temperature environment for 10 minutes, and then adding 10 μl of the 2.5× polypeptide solution, reacting at 28° C. for 1 hour, and then adding 25 μl of a reaction stop buffer.
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In-Vitro Btk Kinase Inhibitory Activity Assay: The drug was dissolved in DMSO to make a 10 mM (mmol/L) stock solution, and the stock solution was then diluted to a drug solution with 50× test concentrations for later use, wherein the test concentrations were reached through dilution at a 3-fold gradient and were 25 nM (nmol/L), 8.33 nM, 2.78 nM, 0.93 nM, 0.31 nM, 0.10 nM, respectively. 10 μL of the 50× drug stock solution was added to a 96-well plate and then 90 μL of a 1× Kinase Buffer was added and the 96-well plate was shaken for 10 minutes on a shaker. From each well of the 96-well plate, 5 μL of the drug solution was taken and then transferred to a 384-well plate which was provided with 2 duplicate wells.Kinase Reaction:Preparation of a 2.5× Kinase Buffer: an enzyme was added to the 1× kinase base buffer.Prepare a 2.5× oligopeptide solution: FAM-labeled oligopeptide and ATP were added to the 1× kinase base buffer.10 μL of the 2.5× Kinase Buffer was added to the 384-well plate loaded with 5 μL of the drug solution and incubation was then carried out for 10 minutes at room temperature. 10 μL of the 2.5× oligopeptide solution was added to the 384-well plate and incubation was then carried out for 1 hour at 28° C. The reaction was stopped by adding 25 μL of a stop buffer. The readings were recorded and the inhibition rate of the compound on the enzyme was calculated. The IC50 of BTK kinase was calculated by fitting.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro Assay for the Inhibition of BTK Kinase Activity: 1: Test Principle:Mobility-Shift Assay, which is microfluidic chip technology, applies the basic concept of capillary electrophoresis to microfluidic environments. The substrate used for the experiment is a polypeptide with a fluorescent label. Under the action of enzyme in the reaction system, the substrate is transformed into a product, and the charge the substrate carries also changes accordingly. The use of the charge difference between the substrate and the product involved in Mobility-Shift Assay achieves the separating of the two, and they are tested respectively. The test results are expressed by conversion rates.2: Test Method:(1) preparation of samples to be tested: diluted with 100% DMSO to 50 times the final concentration of the reaction, i.e. 25 μmol/L;(2) dilution: 25 μmol/L is the initial concentration, then diluted with 4 times the concentration and diluted with 10 concentration gradients;(3) 100% DMSO was added to the positive control well and the negative control well, respectively;(4) the prepared compounds with 10 concentrations were diluted 10-fold with 1 xkinase buffer, respectively; wherein, the kinase buffer contained hydroxyethyl piperazine ethanesulfonic acid at a concentration of 50 mmol/L and a pH of 7.5, 0.01% dodecyl polyethylene glycol ether, 10 mmol/L magnesium chloride, 2 mmol/L dithiothreitol;(5) preparation of 2.5×enzyme solution: the kinase was added to 1×kinase buffer to form 2.5×enzyme solution;(6) preparation of 2.5×substrate solution: FAM-labeled polypeptide and ATP were added to the 1 xkinase buffer to form 2.5×substrate solution; (7) addition of the enzyme solution to the 384-well plate: 5 μl of 5×compound dissolved in 10% DMSO contained in the 384-well reaction plate, then 10 μl of 2.5×enzyme solution was added, the obtained system was incubated for 10 minutes at room temperature;(8) addition of the substrate solution to the 384-well plate: 10 μl of 2.5×substrate solution was added to the 384-well reaction plate;(9) kinase reaction and termination: after incubation at 28° C. for 1 hour, 25 μl stop solution was added to terminate the reaction; wherein, the stop solution contained hydroxyethyl piperazine ethanesulfonic acid at a concentration of 100 mmol/L and a pH of 7.5, 0.015% dodecyl polyethylene glycol ether, 0.2% surface reagent No. 3, 20 mmol/L ethylenediaminetetraacetic acid; (10) Caliper data reading: conversion rate data was read from Caliper.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibitory Activity Assay: The kinase activity was measured using QuickScout Screening Assist (trademark) MSA (commercially available kit manufactured by Carna Biosciences, Inc.) by mobility shift assay (MSA) method. The substrate of the kinase reaction was an FITC-labeled SRCtide peptide included in the kit. An assay buffer [20 mM HEPES, 0.01% Triton X-100 (trademark), 2 mM dithiothreitol, pH 7.51 was used and adjusted at 4 uM substrate, 20 mM MgCl2 and 120 um and 100 um ATP, which are ATP concentrations close to Km value of wild type and C481S mutant BTK respectively, to obtain a substrate mixture solution. The enzyme solution was also prepared by diluting the wild type or C481S mutant BTK to 0.28 nM using the assay buffer. The 10 mM solution of the test compound in DMSO was further diluted with DMSO to 10 levels of the concentration (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was subjected to a 25-fold dilution with the assay buffer to obtain the drug solutions (4% DMSO solutions). 5 uL of the drug solution or a control solution (4% DMSO-assay buffer), 5 uL of the substrate mixture solution, and 10 uL of the enzyme solution were mixed in the wells of a polypropylene 384-well plate and allowed to react at room temperature for 1 hour, and then quenched by adding 60 ??L of the termination buffer included in the kit. Subsequently, the quantities of the substrates (S) and the phosphorylated substrate (P) in the reaction solution were measured using LabChip EZ Reader II system (manufactured by Caliper Life Sciences) according to the protocol of the assay kit.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Inhibition Test: BTK (Invitrogen, catalog number: PR5442A), HTRF-TK kit (Cisbio, catalog number: 62TK0PEC), MgCl2 (SIGMA, catalog number: 63020-1L), ATP (Sigma, catalog number: A7699-1G), DMSO (Sigma, catalog number: D2650), BSA (Sigma, catalog number: V900933), 384-well plate (compound dilution plate) (Greiner, catalog number: 781280), 384-well plate (test plate) (Perkin Elmer, catalog number: 6007299); XL-665 (CIS Bio International, catalog number: 610SAXL).Experimental Procedures:1) Compound dilution: The test compounds were dissolved in DMSO to make a 10 mM stock solution. Compounds were diluted to 1 mM in DMSO prior to use, and serially diluted (3-fold) in 384 well plates for a total of 11 concentrations, with final concentrations ranging from 10 μM to 0.17 nM.2) Kinase assay: in a 10 μL reaction system (containing buffer 50 mM Hepes (pH 7.5), 5 mM MgCl2, 0.01 mM Na3VO4, 1% BSA) in a 384-well plate, 1 nM BTK, 1 μM biotin-TK peptide (from HTRF-TK kit) and 20 μM ATP were incubated at 23° C. for 90 minutes. 10 μL stop solution containing 20 mM EDTA, 1.67 nM TK antibody, 62.5 nM XL-665 was added and incubated at 23° C. for 60 minutes, then read with Envision.3) IC50 value calculation: The inhibition rate of the compound was calculated from the data read by the instrument, and then the IC50 value was calculated using the mode 205 of XLFIT5 of IDBS.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1
InChIKey: JVIXAYVAZGZMCB-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 341.41, ALogP 1.38, HBA 7, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1
InChIKey: JVIXAYVAZGZMCB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.41, ALogP 1.38, HBA 7, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1
InChIKey: JVIXAYVAZGZMCB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 341.41, ALogP 1.38, HBA 7, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1
InChIKey: JVIXAYVAZGZMCB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 341.41, ALogP 1.38, HBA 7, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): Nc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1
InChIKey: FFWQYIZYGIMBBR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.29, ALogP 1.78, HBA 4, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): Nc1cc(=O)[nH]c(SCc2ccc(C(F)(F)F)cc2)n1
InChIKey: UJBQVEWOCDUPOG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 301.29, ALogP 2.66, HBA 4, HBD 2, PSA 71.77, QED 0.68
Compound (SMILES): Nc1cc(=O)[nH]c(SCc2ccc(OC(F)(F)F)cc2)n1
InChIKey: UVMNLUAKEBPYGG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 317.29, ALogP 2.54, HBA 5, HBD 2, PSA 81, QED 0.67
Compound (SMILES): Nc1cc(=O)[nH]c(SCc2ccc(-c3ccccc3)cc2)n1
InChIKey: UILOIZNPVUATLC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.39, ALogP 3.31, HBA 4, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(CSc2nc(N)cc(=O)[nH]2)cc1
InChIKey: KCVOKCQFKUNNHZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.39, ALogP 1.05, HBA 6, HBD 2, PSA 105.91, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(CSc2nccc(=O)[nH]2)cc1
InChIKey: VZFLSRZXNFSHAH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.39, ALogP 3.36, HBA 3, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc(O)cc(=O)[nH]2)cc1
InChIKey: NNUQFZXYOIUDBL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.39, ALogP 3.07, HBA 4, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): CC(=O)Nc1cc(=O)[nH]c(SCc2ccc(C(C)(C)C)cc2)n1
InChIKey: MRFXHCWDSYRUJX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.44, ALogP 3.32, HBA 4, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc(NC(=O)C3CC3)cc(=O)[nH]2)cc1
InChIKey: ODPOLPBDPUPUGX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.48, ALogP 3.71, HBA 4, HBD 2, PSA 74.85, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)Nc1cc(=O)[nH]c(SCc2ccc(C(C)(C)C)cc2)n1
InChIKey: CMMWDIPITUQXSH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 389.52, ALogP 4.71, HBA 5, HBD 2, PSA 84.08, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc(NS(C)(=O)=O)cc(=O)[nH]2)cc1
InChIKey: QLIFNLQTPLFIEO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.5, ALogP 2.73, HBA 5, HBD 2, PSA 91.92, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc(N)c(Cl)c(=O)[nH]2)cc1
InChIKey: CALRVJUNFWDLKX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 323.85, ALogP 3.6, HBA 4, HBD 2, PSA 71.77, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc(N)c(N)c(=O)[nH]2)cc1
InChIKey: ZINFNRGJJJVLQZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.42, ALogP 2.52, HBA 5, HBD 3, PSA 97.79, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc3[nH]cnc3c(=O)[nH]2)cc1
InChIKey: WVAGTSFJIVIWSM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.41, ALogP 3.24, HBA 4, HBD 2, PSA 74.43, QED 0.57
Compound (SMILES): Cn1c(SCc2ccc(C(C)(C)C)cc2)nc(N)cc1=O
InChIKey: AJMIFZLEDTUBTN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 303.43, ALogP 2.95, HBA 5, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): COc1cc(N)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIKey: DHVHTRPJHHDARQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.43, ALogP 3.66, HBA 5, HBD 1, PSA 61.03, QED 0.69
Compound (SMILES): Cn1c(N)cc(=O)nc1SCc1ccc(C(C)(C)C)cc1
InChIKey: QOAPJNVJJCANJV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.43, ALogP 2.95, HBA 5, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1
InChIKey: UJEAABFSXKCSGI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in human Hepatocytes expressing organic anion transporting polypeptides assessed as reduction in [I-14C] stearoyl CoA desaturation after 1 hr by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.26, ALogP 2.36, HBA 9, HBD 1, PSA 119.4, QED 0.58
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)no2)n1
InChIKey: ZMSGLYQOQFYEBI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 433.83, ALogP 1.78, HBA 9, HBD 1, PSA 113.41, QED 0.64
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)s2)n1
InChIKey: OLFQIHGVKPQPCF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 449.9, ALogP 2.25, HBA 9, HBD 1, PSA 100.27, QED 0.63
Compound (SMILES): O=C(O)Cn1nnc(-c2nnc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)s2)n1
InChIKey: WSZOBKWISDXEFE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 450.89, ALogP 1.64, HBA 10, HBD 1, PSA 113.16, QED 0.62
Compound (SMILES): COc1ccc(Cl)c(N2CC3CN(c4ncc(-c5nnn(CC(=O)O)n5)s4)CC3C2)c1
InChIKey: LUBIGWIZKPNYAR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.94, ALogP 2.12, HBA 10, HBD 1, PSA 109.5, QED 0.59
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CCN(c4cc(F)ccc4Cl)CC3)s2)n1
InChIKey: UBCCMDWWWBPHGT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 423.86, ALogP 2, HBA 9, HBD 1, PSA 100.27, QED 0.66
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3C[C@@H]4C[C@H]3CN4c3cc(F)ccc3Cl)s2)n1
InChIKey: HEZALYJTWXTLDU-QWRGUYRKSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 435.87, ALogP 2.14, HBA 9, HBD 1, PSA 100.27, QED 0.65
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CC4(C3)CN(c3cc(F)ccc3Cl)C4)s2)n1
InChIKey: KNOWTUGIWCELJY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.87, ALogP 2, HBA 9, HBD 1, PSA 100.27, QED 0.65
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CC4(CCN(c5cc(F)ccc5Cl)CC4)C3)s2)n1
InChIKey: WACIANWZHIPPJR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.93, ALogP 2.78, HBA 9, HBD 1, PSA 100.27, QED 0.62
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CCC4(CC3)CN(c3cc(F)ccc3Cl)C4)s2)n1
InChIKey: AILTXRICMKUDKL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in rat liver microsomes assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.93, ALogP 2.78, HBA 9, HBD 1, PSA 100.27, QED 0.62
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1
InChIKey: VXLBEUFENVCCIN-YCRREMRBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 290.32, ALogP 3.53, HBA 4, HBD 0, PSA 52.08, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc2nccnc2c1)c1ccccc1
InChIKey: MLZGULNJUUZRRX-VQHVLOKHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.53, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): Cc1cc(=O)oc2nc([S+](C)[O-])[nH]c(=O)c12
InChIKey: VWVUONSHUYXACP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HM74A
Measurement: EC50 = 1388 nM (pChEMBL 5.860000133514404)
Descriptors: MW 240.24, ALogP -0.08, HBA 5, HBD 1, PSA 99.02, QED 0.55
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1Nc1ccccc1F
InChIKey: ZSDLAGPKXVKDRU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human JMJD2E
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.22, ALogP 2.36, HBA 4, HBD 3, PSA 99.52, QED 0.79
Compound (SMILES): CC(NC1CC1c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: PAXGPAVOMLKKDQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO B
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 295.38, ALogP 3.66, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CN1CCN(C(=O)CNC2CC2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1
InChIKey: ACGHLMNRRAVGJC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.47, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): COc1ccc(C2CC2N)cc1
InChIKey: SCLDJNREJBDLHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO A
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 163.22, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): O=C(O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1
InChIKey: FOJNYQXAAPCEPX-CCEZHUSRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of JMJD2E
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 491.54, ALogP 4.32, HBA 6, HBD 4, PSA 128.2, QED 0.13