lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1)c1cccnc1
InChIKey: OYSZVMLSJODPRA-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 205.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 390.34, ALogP 4.55, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1)c1ccncc1
InChIKey: AVNNWXCNOLKWDE-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 390.34, ALogP 4.55, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1)c1ccncc1F
InChIKey: ZZXATCCXNXZJSE-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 159.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.33, ALogP 4.69, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1)c1c(Cl)cncc1Cl
InChIKey: OYBILUBTBUJCSL-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 159.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.23, ALogP 5.86, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Cc1ncncc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1
InChIKey: LXBHQPCJVRNUPD-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 81.25 nM (pChEMBL 7.090000152587891)
Descriptors: MW 405.36, ALogP 4.26, HBA 5, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): Cc1ncncc1NC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1
InChIKey: GLFVXQLTWWLREF-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 600.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 420.37, ALogP 4.65, HBA 5, HBD 2, PSA 84.73, QED 0.6
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1
InChIKey: BEBHBILBEVKHHU-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 99.71 nM (pChEMBL 7)
Descriptors: MW 425.33, ALogP 5.44, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1
InChIKey: FECPMVWBSZDHPR-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 149.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 394.38, ALogP 3.58, HBA 7, HBD 1, PSA 85.59, QED 0.73
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1
InChIKey: NETRIIZSLUUEKM-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 22.96 nM (pChEMBL 7.639999866485596)
Descriptors: MW 386.38, ALogP 4.72, HBA 4, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1ccccc1F
InChIKey: UILDQRFIEXOIGD-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.34, ALogP 4.55, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1cccc(F)c1F
InChIKey: WVXWEWXVLIUSCI-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 70.32 nM (pChEMBL 7.150000095367432)
Descriptors: MW 408.33, ALogP 4.69, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1c(F)cccc1F
InChIKey: LUIVHTZNEFYWML-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 50.58 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.33, ALogP 4.69, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1cccnc1
InChIKey: OBECWQKEMCDNIH-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 47.21 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.34, ALogP 3.81, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1ccncc1
InChIKey: CWFWVONQCHIWTH-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 62.56 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.34, ALogP 3.81, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1ccncc1F
InChIKey: VZMFKIDZMKHSBA-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 37.58 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.33, ALogP 3.95, HBA 5, HBD 1, PSA 72.7, QED 0.68
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1
InChIKey: CEEWGQSGRMFCET-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 72.11 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.33, ALogP 4.69, HBA 4, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): O=C(Nc1cnc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1c(F)cccc1F
InChIKey: OLBVHWVLKVATBM-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 295.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 409.32, ALogP 4.09, HBA 5, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): Cc1ncsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2CF)cc1
InChIKey: QFLUJRNSUGGAAG-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 373.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.36, ALogP 4.38, HBA 5, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cc1ncsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)F)cc1
InChIKey: AXWNMOKUOCPKID-UHFFFAOYSA-N
Target: EF-hand calcium-binding domain-containing protein 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BSW2
Assay: In-Vitro Inhibition Assay: Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med. Chem. 14 (2006) 4750-4760). Cells were centrifuged and re-suspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C., 5% CO2 for 30 min followed by further 15 min incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations.
Measurement: IC50 = 52.62 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.35, ALogP 4.85, HBA 5, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): CC(=O)Nc1cc2c(N[C@@H]3CC[C@@](C)(O)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: JBAKEJVRAFMBIW-RDTXWAMCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 359.43, ALogP 1.74, HBA 6, HBD 4, PSA 121.75, QED 0.66
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(NS(=O)(=O)c4ccccc4)cc23)CC[C@@]1(C)O
InChIKey: BZFLWIQTRKQESN-XMSQKQJNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.56, ALogP 2.59, HBA 7, HBD 4, PSA 138.82, QED 0.45
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(NS(=O)(=O)c4ccc(Cl)cc4)cc23)CC[C@@]1(C)O
InChIKey: XWMFFRNMXBNADT-XMSQKQJNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 258.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 492, ALogP 3.24, HBA 7, HBD 4, PSA 138.82, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(N[C@@H]4CC[C@@](C)(O)C4(C)C)c(C(N)=O)cnn3c2)cc1
InChIKey: XLIPWPDWZZSOPO-AUSIDOKSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 226.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 487.58, ALogP 2.59, HBA 8, HBD 4, PSA 148.05, QED 0.4
Compound (SMILES): CCS(=O)(=O)Nc1cc2c(N[C@@H]3CC[C@@](C)(O)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: PWGMKXOORZCSHQ-RDTXWAMCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.51, ALogP 1.55, HBA 7, HBD 4, PSA 138.82, QED 0.57
Compound (SMILES): CC(C)c1ccccc1-c1cc2c(N[C@@H]3CCC[C@]3(C)F)c(C(N)=O)cnn2c1
InChIKey: ZTFSZQKROXGCPM-OFNKIYASSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 135.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.49, ALogP 4.92, HBA 4, HBD 2, PSA 72.42, QED 0.65
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cncc4ccccc34)cc12
InChIKey: LJFGLDITBUBCDT-OFNKIYASSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 98.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 403.46, ALogP 4.34, HBA 5, HBD 2, PSA 85.31, QED 0.53
Compound (SMILES): Cc1cccc(-c2cc3c(N[C@@H]4CCC[C@]4(C)F)c(C(N)=O)cnn3c2)c1
InChIKey: RETOGHVZWDPJEU-NQIIRXRSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Assay: Kinase reactions consisted of 5 ng of JAK3 enzyme, 30 uM CSKtide substrate, 0.2 uCi gamma-33P ATP, 8 uM ATP in 30 ul kinase buffer (50 mM Hepes, pH 8.0, 10 mM MgCl2, 1 mM EGTA, 2 mM DTT). Reactions were incubated for 30 minutes at room temperature and stopped by the addition of cold trichloroacetic acid (TCA) to a final concentration of 15%. TCA precipitates were collected onto 384 well phosphocellulose filters (Millipore) using a Platemate to transfer the reaction mixture, washed on an EMBLA plate washer and the filters were quantitated using a TopCount 384-well liquid scintillation counter. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at six concentrations, each in triplicate. The final concentration of DMSO in the assay equaled 2%.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 366.44, ALogP 4.1, HBA 4, HBD 2, PSA 72.42, QED 0.73
Compound (SMILES): C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cccc(C(N)=O)c3)cc12
InChIKey: KBENESZRTLSKOD-UTKZUKDTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 395.44, ALogP 2.89, HBA 5, HBD 3, PSA 115.51, QED 0.62
Compound (SMILES): CC1(C)[C@@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C#N)cc4)cc23)CC[C@@]1(C)N
InChIKey: BMXQAKOQKCSXGC-WMZHIEFXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinase Assay: The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 ulÂ prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM beta-glycerol phosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of GST-JAK1 enzyme with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 ulÂ of 35 mM EDTA to each sample. Each reaction mixture was analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, MA) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison with no enzyme control reactions for 100% inhibition, and vehicle-only treated reactions for 0% inhibition. The final concentration of reagents in the assays was: ATP, 100 uM; fluoresceinated peptide.
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 402.5, ALogP 3.29, HBA 6, HBD 3, PSA 122.23, QED 0.62
Compound (SMILES): Cc1ccc(COc2cc(F)c3nc(CC4(C(=O)O)CCCC4)n(Cc4ccc(Br)cc4)c3c2)nc1
InChIKey: OQDDSLMLUNRSGB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 552.44, ALogP 6.46, HBA 5, HBD 1, PSA 77.24, QED 0.27
Compound (SMILES): Cc1ccc(COc2cc(F)c3nc([C@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(Br)cc4)c3c2)nc1
InChIKey: LALHBDKNRRNISP-GOTSBHOMSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode.
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 552.44, ALogP 6.63, HBA 5, HBD 1, PSA 77.24, QED 0.28
Compound (SMILES): Cc1ccc(COc2cc(F)c3nc(C4[C@H](C(=O)O)C4(C)C)n(Cc4ccc(Br)cc4)c3c2)nc1
InChIKey: PKDHPACNPULKAY-OZAIVSQSSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 538.42, ALogP 6.09, HBA 5, HBD 1, PSA 77.24, QED 0.31
Compound (SMILES): Cc1ccc(Cn2c(C3[C@@H](C(=O)O)C3(C)C)nc3c(F)cc(OCc4ccc(C)cn4)cc32)cc1
InChIKey: QNLWLTNAHMMVJV-CGAIIQECSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.55, ALogP 5.64, HBA 5, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): CCC(CC)(Cc1nc2c(F)cc(OCc3ccc(C)cn3)cc2n1Cc1ccc(Br)cc1)C(=O)O
InChIKey: PBGOQJVWTPGFQZ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.46, ALogP 6.7, HBA 5, HBD 1, PSA 77.24, QED 0.24
Compound (SMILES): Cc1ccc(COc2cc(F)c3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)nc1
InChIKey: AWSVEDOABJDDAZ-OZAIVSQSSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 557.54, ALogP 6.76, HBA 6, HBD 1, PSA 86.47, QED 0.24
Compound (SMILES): Cc1ccc(COc2cc(F)c3nc(C4CCCC[C@@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)nc1
InChIKey: AWSVEDOABJDDAZ-WCSIJFPASA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 557.54, ALogP 6.76, HBA 6, HBD 1, PSA 86.47, QED 0.24
Compound (SMILES): Cc1ccc(Cn2c(C3CCCC[C@H]3C(=O)O)nc3c(F)cc(OCc4ccc(C)cn4)cc32)cc1
InChIKey: IQUYSOFJZQZJJJ-XMMISQBUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBac1 (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.58, ALogP 6.17, HBA 5, HBD 1, PSA 77.24, QED 0.34
Compound (SMILES): CCC(CC)(Cc1nc2c(F)cc(OCc3ccc(C)cn3)cc2n1Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIKey: AVTUUFSDMZANDJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Binding Assay: The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBac1 (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 μg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 559.56, ALogP 6.84, HBA 6, HBD 1, PSA 86.47, QED 0.2