lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3ccc(cc3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: YPIIFDXBWMJKHY-XZWHSSHBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Enzyme Assay: The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)), using a microplate reader (Multiscan Ascent, Thermo Scientific) at 405 nm. The reactions to determine the inhibition of human plasmin and human plasma kallikrein were carried out at 25° C. in 200 μl 50 mM Tris×HCl buffer pH 8.0 (containing 0.154 M NaCl, 2% ethanol and inhibitor in appropriate concentrations) and 25 μl substrate solution. Reactions were started by addition of 50 μl of enzyme solution.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 681.78, ALogP 0.64, HBA 11, HBD 5, PSA 215.66, QED 0.11
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C3CC3)cc2C2CC2)cc1
InChIKey: DUFHAWGLGXXRBG-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 = 62.44 nM (pChEMBL 7.210000038146973)
Descriptors: MW 365.46, ALogP 4.04, HBA 6, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): Cc1ncsc1C(=O)Nc1ccc(-n2nc(C3CC3)cc2C2CC2)cc1
InChIKey: OINQZFVFJYCDQI-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 = 206.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.47, ALogP 4.64, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(-n2nc(C3CC3)cc2C2CC2)cc1
InChIKey: PQLVURUMENIMBB-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 = 256.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 348.41, ALogP 4.18, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(-n2nc(C3CC3)cc2C2CC2)cc1
InChIKey: XKCPTMMOWPCFIC-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 = 36.35 nM (pChEMBL 7.440000057220459)
Descriptors: MW 357.46, ALogP 5.19, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C(Nc1ccc(-n2nc(C3CC3)cc2C2CC2)cc1)c1ccncc1
InChIKey: XSLDNIVHKPCLEH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.42, ALogP 4.27, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-n2nc(C3CC3)cc2C2CC2)cc1)c1ccncc1F
InChIKey: ZGOGOEHAPKNVDW-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 = 243.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 362.41, ALogP 4.41, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-n2nc(C3CC3)cc2C2CC2)cc1)c1c(Cl)cncc1Cl
InChIKey: SNKYIAUGZGHVTO-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 = 129.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.31, ALogP 5.58, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(-n2nc(C3CC3)cc2C2CC2)cc1
InChIKey: OUJQSLUNDPQAFU-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 = 456.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.46, ALogP 4.81, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(-n2nc(C3CC3)cc2C2CC2)cc1
InChIKey: AXHWFMNIDPYRFF-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 = 968.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 358.45, ALogP 4.2, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C3CC3)cc2C2CC2)c(F)c1
InChIKey: UOXHLYMLCPPNGX-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 = 60.31 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.45, ALogP 4.18, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-n2nc(C3CC3)cc2C2CC2)c(F)c1)c1c(F)cccc1F
InChIKey: FQBXOFLHBKDTPO-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 = 145.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 397.4, ALogP 5.3, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-n2nc(C3CC3)cc2C2CC2)c(F)c1)c1ccncc1
InChIKey: CJSSCSFJKBMVPA-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 = 184.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 362.41, ALogP 4.41, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): Cc1ncncc1C(=O)Nc1ccc(-n2nc(C3CC3)cc2C2CC2)c(F)c1
InChIKey: MOXHODGYJMWHOR-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 = 223.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 377.42, ALogP 4.12, HBA 5, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C3CC3)c(Cl)c2C2CC2)c(F)c1
InChIKey: RFTNCPFRYIPUHX-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 = 181.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 417.9, ALogP 4.83, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): Cc1ncsc1C(=O)Nc1ccc(-n2nc(C3CC3)cc2C2CC2)c(N)c1
InChIKey: QYSGVHHIIBJAQX-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 = 851.4 nM (pChEMBL 6.070000171661377)
Descriptors: MW 379.49, ALogP 4.23, HBA 6, HBD 2, PSA 85.83, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-n2nc(C3CC3)cc2C2CC2)nc1)c1c(F)cccc1F
InChIKey: MIRYJPWBSQQCAQ-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 = 436.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 380.4, ALogP 4.55, HBA 4, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1c(Cl)cncc1Cl
InChIKey: VFULESSGOQEDRW-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 = 65.49 nM (pChEMBL 7.179999828338623)
Descriptors: MW 441.24, ALogP 5.72, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: AFWWKCQISQJWEL-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 = 183.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 393.39, ALogP 4.18, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): Cc1ncsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: NYDXXCFKGFJZIR-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 = 72.03 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.41, ALogP 4.79, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: JLGFZBLOESSPHG-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 = 63.17 nM (pChEMBL 7.199999809265137)
Descriptors: MW 376.34, ALogP 4.32, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: SYEBDSIZVIIHNS-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 = 124.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 390.37, ALogP 4.63, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: FWFALJHSGGWRGC-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 = 119.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.39, ALogP 5.33, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1ccncc1
InChIKey: GFXQZHGZXMQDCU-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 = 254.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 372.35, ALogP 4.42, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1ccncc1F
InChIKey: MPBVNNVYYBZUBT-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 = 20.37 nM (pChEMBL 7.690000057220459)
Descriptors: MW 390.34, ALogP 4.55, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: IZKQBCKEKYHTTF-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 = 604.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.38, ALogP 4.34, HBA 4, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): O=C(Cc1cccnc1)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: HACUWFNZXMLECQ-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 = 48.22 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.38, ALogP 4.34, HBA 4, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): Cc1ncsc1CNc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: MYWRMJZQVRBGIM-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 = 48.02 nM (pChEMBL 7.320000171661377)
Descriptors: MW 378.42, ALogP 5.15, HBA 5, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): Cc1ncsc1NC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: WCOKQJDIGRRKGH-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.42, ALogP 5.18, HBA 5, HBD 2, PSA 71.84, QED 0.63
Compound (SMILES): Cc1ncsc1NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: KFLALJIMRGRRSE-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 = 34.11 nM (pChEMBL 7.46999979019165)
Descriptors: MW 392.41, ALogP 4.79, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIKey: LCFBZFUUCYXAAS-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 = 123.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 407.34, ALogP 5.3, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Cc1ncsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)c(Cl)c2C2CC2)cc1
InChIKey: KOAUWBDKSVKMMA-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 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 426.85, ALogP 5.44, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1
InChIKey: GHVJBFUZYPACNM-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 = 35.72 nM (pChEMBL 7.449999809265137)
Descriptors: MW 411.38, ALogP 4.32, HBA 6, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): Cc1ncsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1
InChIKey: XCTONGNRTZPQBT-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 = 48.17 nM (pChEMBL 7.320000171661377)
Descriptors: MW 410.4, ALogP 4.92, HBA 5, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1
InChIKey: VEEFSWBIYMHIDZ-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 = 20.79 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.33, ALogP 4.46, HBA 5, HBD 1, PSA 72.95, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1
InChIKey: RSATXOOGPNSIBY-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 = 147.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 403.38, ALogP 5.47, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1)c1cccc(F)c1F
InChIKey: UAQNSPWVOORBLB-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 = 32.59 nM (pChEMBL 7.489999771118164)
Descriptors: MW 425.33, ALogP 5.44, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1)c1c(F)cccc1F
InChIKey: DRJYDHRCHDJURL-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 = 98.58 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.33, ALogP 5.44, HBA 3, HBD 1, PSA 46.92, QED 0.57