lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncc(-c2cc(C3C4CCC3CN(C3COC3)C4)nc(N3CC4CC3C4)n2)cn1
InChIKey: NBNMZJDEKURTMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.53, ALogP 1.94, HBA 8, HBD 1, PSA 93.29, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1OC(F)(F)F
InChIKey: QTFCSZIGGZTAEY-FFKWVLBGSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 434.42, ALogP 2.6, HBA 8, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC3CN4)nc(N3CC4CC3C4)n2)cn1
InChIKey: RFKBGJBUXNJZSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.43, ALogP 0.66, HBA 8, HBD 2, PSA 96.09, QED 0.83
Compound (SMILES): Nc1ncc(-c2cc(C3C4CCC3CNC4)nc(N3CC4CC3C4)n2)cn1
InChIKey: FKOLPOTVJUTHSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 363.47, ALogP 1.83, HBA 7, HBD 2, PSA 92.85, QED 0.86
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3C4)nc(N3CC4CC3C4)n2)cc1OC(F)F
InChIKey: YZIHAVVOWKKMDV-PKKNCYCMSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.46, ALogP 3.31, HBA 7, HBD 1, PSA 80.4, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3C4)nc(N3CC4CC3C4)n2)cn1
InChIKey: RDHLKTLLWDDOBZ-PKKNCYCMSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 349.44, ALogP 2.1, HBA 7, HBD 1, PSA 84.06, QED 0.91
Compound (SMILES): Nc1ncc(-c2cc(N3CC4CC4C3)nc(N3CC4CC3C4)n2)cn1
InChIKey: MGLHFNAIGIEWPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 335.42, ALogP 1.57, HBA 7, HBD 1, PSA 84.06, QED 0.91
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cn1
InChIKey: YHGSDYDPJHKNNT-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 310.36, ALogP 1.37, HBA 7, HBD 1, PSA 90.05, QED 0.92
Compound (SMILES): Nc1ccc(-c2cn3c(-c4ccc5c(c4)OCO5)cnc3cn2)cn1
InChIKey: SEZVYVMZHDWHBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 10239 nM (pChEMBL 4.989999771118164)
Descriptors: MW 331.34, ALogP 2.77, HBA 7, HBD 1, PSA 87.56, QED 0.61
Compound (SMILES): c1csc(-c2cn3c(-c4ccncc4)cnc3cn2)c1
InChIKey: DCDPGVZHLIDARH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 5688 nM (pChEMBL 5.25)
Descriptors: MW 278.34, ALogP 3.52, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): c1coc(-c2cn3c(-c4ccsc4)cnc3cn2)c1
InChIKey: VKUHPNJIMXYTHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.31, ALogP 3.72, HBA 5, HBD 0, PSA 43.33, QED 0.56
Compound (SMILES): c1csc(-c2cn3c(-c4ccsc4)cnc3cn2)c1
InChIKey: RQIJUPJJTZXZCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2249 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.38, ALogP 4.19, HBA 5, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): Oc1ccc(-c2cnc3cnc(-c4ccc(Cl)cc4)cn23)cc1
InChIKey: LYNDGGXUXSOXNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 6378 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.77, ALogP 4.42, HBA 4, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3cn4c(-c5ccc(O)cc5)cnc4cn3)cc2)CC1
InChIKey: GYUDLOMBZNPLEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.53, ALogP 4.3, HBA 6, HBD 1, PSA 56.9, QED 0.54
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)cc1
InChIKey: OOHLLISXKRUFOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1958 nM (pChEMBL 5.710000038146973)
Descriptors: MW 370.41, ALogP 3.66, HBA 5, HBD 2, PSA 79.52, QED 0.57
Compound (SMILES): Cn1cc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)cn1
InChIKey: VJZXQHGECBQLJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.31, ALogP 2.5, HBA 6, HBD 1, PSA 68.24, QED 0.62
Compound (SMILES): Cc1nc(-c2ccc(NCc3ccccc3F)nc2)c(C)s1
InChIKey: PBHROZVTMQNBLZ-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 313.4, ALogP 4.57, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1nc(-c2ccc(NCc3c(F)cc(F)cc3F)nc2)c(C)s1
InChIKey: QRAYKBORSDIEEO-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 349.38, ALogP 4.85, HBA 4, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2
InChIKey: QULPSNYDZVYBKP-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 391.32, ALogP 4.66, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OCCO2
InChIKey: RHXJHBCGYPESSM-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.38, ALogP 4.72, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OCCO3)cn1
InChIKey: GLYLTGABZNXPCI-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 388.8, ALogP 5.06, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(-c2nc3c(cc2Cl)OCCO3)cn1
InChIKey: KKOQEXHGRMXSKD-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 389.79, ALogP 4.46, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Cc1cc(F)ccc1CNc1ccc(-c2nc3c(cc2Cl)OCCO3)cn1
InChIKey: TYLYZQCUXXHCHC-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 385.83, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Cc1cc2c(cc1-c1cnc(OCc3c(F)cccc3F)nc1)OC(F)(F)O2
InChIKey: BVBTTYJJWXEFLO-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.31, ALogP 4.63, HBA 5, HBD 0, PSA 53.47, QED 0.61
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(OCc2c(F)cccc2F)nc1
InChIKey: FYJBQHSNWIEMCF-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 370.28, ALogP 3.75, HBA 5, HBD 0, PSA 52.83, QED 0.66
Compound (SMILES): Cc1cc2c(cc1-c1ccc(OCc3c(F)cccc3F)nc1)OC(F)(F)O2
InChIKey: RLWOGUVPDMOQQN-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 391.32, ALogP 5.24, HBA 4, HBD 0, PSA 40.58, QED 0.57
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2c(F)cccc2F)nc1
InChIKey: MCDUVVPSXMZZIS-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.29, ALogP 4.36, HBA 4, HBD 0, PSA 39.94, QED 0.64
Compound (SMILES): Cc1cc2c(cc1-c1cnc(OCc3c(F)cccc3Cl)nc1)OC(F)(F)O2
InChIKey: DISKBJQZHVUTRK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 408.76, ALogP 5.15, HBA 5, HBD 0, PSA 53.47, QED 0.6
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2ccccc2F)nc1
InChIKey: SLHMKIFZLKLVFR-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 350.32, ALogP 4.25, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cccc2F)nc1
InChIKey: JZKAXYYHWSWINW-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.31, ALogP 4.39, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)cc1F
InChIKey: OOCSVMNMAALMAP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 386.3, ALogP 4.53, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): O=C(NC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: KVNGOMZRCACJJS-AYRXBEOTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.39, ALogP 2.54, HBA 5, HBD 3, PSA 83.12, QED 0.61
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZVXCRIURVJFTTN-OCVGTWLNSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 465.42, ALogP 2.79, HBA 5, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): NCC1CCN(C(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: YHEOWQIBJDATHO-SJXGUFTOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.42, ALogP 2.87, HBA 5, HBD 2, PSA 88.32, QED 0.67
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1
InChIKey: YFWGRIIKGPJMBL-PIKOESSRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 480.42, ALogP 3.5, HBA 3, HBD 3, PSA 84.22, QED 0.47
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(Br)c(F)c2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: CCYMLARANNAQHW-KOUHRCEDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 536.46, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(F)c(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: CZNFCTWCDRHRJH-GMQQQROESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 536.46, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(F)c(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZXPDYHDMPATHPE-AAUAJYIVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.46, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C(NC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: PKUKVTQEPCNOCC-AYRXBEOTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.41, ALogP 2.76, HBA 5, HBD 3, PSA 83.12, QED 0.66
Compound (SMILES): CC(C)CNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: OSDGTPZOJVUOLZ-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.38, ALogP 3.67, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)NCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: PWBPZKJDLCQWHR-YALNPMBYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 541.51, ALogP 4.32, HBA 6, HBD 3, PSA 109.42, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: RJNSMERMSTWIEZ-CYGHRXIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 555.54, ALogP 4.71, HBA 6, HBD 3, PSA 109.42, QED 0.38
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: AOFZIDXBNLRVDD-AYRXBEOTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 455.42, ALogP 3.14, HBA 5, HBD 3, PSA 97.11, QED 0.52
Compound (SMILES): NCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: QQINLCJWGTWZTJ-ZMJPVWNMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 441.4, ALogP 2.75, HBA 5, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): NCC1CCN(C(=O)[C@H]2[C@H](C(=O)Nc3ncc(Br)s3)[C@@H]3CC[C@H]2C32CC2)CC1
InChIKey: ITYJNXNFJQXFQR-SJXGUFTOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 467.43, ALogP 3.09, HBA 5, HBD 2, PSA 88.32, QED 0.71
Compound (SMILES): O=C(NCC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIKey: RGBYRGMNPBKUEG-OCVGTWLNSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 467.43, ALogP 3.01, HBA 5, HBD 3, PSA 83.12, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2cnc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZWTFFAWGDFSENC-PIKOESSRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 505.43, ALogP 3.74, HBA 4, HBD 2, PSA 74.33, QED 0.32
Compound (SMILES): NCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@H]2C=C[C@@H]1C21CC1
InChIKey: MXAUXQJFMGNYJF-BSDSXHPESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.36, ALogP 3.07, HBA 3, HBD 3, PSA 84.22, QED 0.46
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@H]2C=C[C@@H]1C21CC1
InChIKey: PYKQFMTWCSFAKN-WJFTUGDTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.39, ALogP 3.46, HBA 3, HBD 3, PSA 84.22, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCC2=CCCCC2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ZNATWVHYNKKTPG-UEQSERJNSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 439.64, ALogP 3.81, HBA 3, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): CC(C)(C)C1CCC(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)CC1
InChIKey: GGXKVQOQKPJGHQ-VUMAHSFWSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 2390 nM (pChEMBL 5.622000217437744)
Descriptors: MW 469.71, ALogP 4.53, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCCc2ccccn2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PSCWBIQFHYABIF-KAOXLYBCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 2390 nM (pChEMBL 5.622000217437744)
Descriptors: MW 436.6, ALogP 2.56, HBA 4, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): CC(=O)c1csc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: CQOJQYSMCQPGKR-PIKOESSRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 456.61, ALogP 3.1, HBA 6, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2nc(C(F)(F)F)cs2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: NSEFZNYMQDXGDN-CYGHRXIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 482.57, ALogP 3.92, HBA 5, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2c(F)cc(F)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: CUUGTDTVOLIBJP-IYRWYFENSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 475.56, ALogP 3.54, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c(C)c1
InChIKey: NHFFFUVLSMLVHA-ZFFYZDHPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 449.64, ALogP 3.74, HBA 3, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): CC(=O)c1nc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cs1
InChIKey: FAVSLXGOTFAVQT-PLACYPQZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 470.64, ALogP 2.78, HBA 6, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cccc(Cl)c2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: HXKCAPOWZOKBGF-NPDDRXJXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 474.02, ALogP 3.92, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): Cc1coc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)n1
InChIKey: YFCKCGZHHOTZMS-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 412.53, ALogP 2.74, HBA 5, HBD 2, PSA 87.47, QED 0.51
Compound (SMILES): CC(=O)c1cnc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)s1
InChIKey: HKUSBTCMDMAISZ-GMQQQROESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.64, ALogP 2.78, HBA 6, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): CC(=O)c1cccc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1
InChIKey: ZXSFGGSTONOHHU-UEQSERJNSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 449.6, ALogP 3.65, HBA 4, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(F)cc2Br)[C@@H]2C=C[C@H]1C21CC1
InChIKey: JGWLHOFEKMQUDP-IRMYBRCSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.47, ALogP 4.03, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(F)c(Br)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: RJGGGTBKGCSSSZ-IYRWYFENSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 518.47, ALogP 4.03, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(F)cc(F)c2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: VQZPLBLINVHJGT-NPDDRXJXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 475.56, ALogP 3.54, HBA 3, HBD 2, PSA 61.44, QED 0.33
Compound (SMILES): Cc1nonc1CNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIKey: RLXHBQPRRSGQJE-PIKOESSRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 427.55, ALogP 1.81, HBA 6, HBD 2, PSA 100.36, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cccc(C(F)(F)F)c2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PMDIJQKGUIISBG-NPDDRXJXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.57, ALogP 4.28, HBA 3, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): Cc1cc(C)cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1
InChIKey: BZMMOYJTWDOSPT-ZFFYZDHPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.64, ALogP 3.74, HBA 3, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): CC(=O)c1cccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1
InChIKey: KCQBOAXJVWWREZ-ZFFYZDHPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 463.62, ALogP 3.33, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cccc(OC(F)F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OPVUDMZKGFSWDT-KAOXLYBCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 487.59, ALogP 3.72, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): COc1cc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)ccn1
InChIKey: GVAKNVWYDBGEBB-IRMYBRCSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.6, ALogP 2.53, HBA 5, HBD 2, PSA 83.56, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(F)cc(C(F)(F)F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DAOWMOWRQDRAJL-KAOXLYBCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 507.57, ALogP 4.28, HBA 3, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): CC(=O)c1ccc(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1
InChIKey: ADYKBYJCXNTIFB-ZFFYZDHPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 463.62, ALogP 3.33, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(C(F)(F)F)ccc2Cl)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OMGIXJKPLQMAQO-IRMYBRCSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 524.03, ALogP 4.8, HBA 3, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(C(F)(F)F)ccc2F)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XBBJFQULYZUOPU-IRMYBRCSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 4.28, HBA 3, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DJQIIPMLAPYATJ-IYRWYFENSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 4.28, HBA 3, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2cc(Cl)nc(Cl)c2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: YGNXMRMMSFCQLY-GMQQQROESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 491.46, ALogP 3.83, HBA 4, HBD 2, PSA 74.33, QED 0.31
Compound (SMILES): Cc1ccc(C)c(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1
InChIKey: ARCXDGPPQNKKNF-ZFFYZDHPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 449.64, ALogP 3.74, HBA 3, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)sc1C
InChIKey: DGPAOPQUGYCMLX-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 442.63, ALogP 3.52, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): COc1ccc(C)cc1CNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIKey: OZCMUQOBXOGTIS-PEISPCAHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 465.64, ALogP 3.44, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)NCc2c(F)ccc(F)c2Cl)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DEDPAOPYAZGMGX-GMQQQROESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 492.01, ALogP 4.06, HBA 3, HBD 2, PSA 61.44, QED 0.31
Compound (SMILES): CC(C)Oc1ccccc1CNC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1
InChIKey: HHYPFGGNTOKGJH-PZXVYJQKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.67, ALogP 3.91, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): Cc1ccc(F)c(CNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c1Cl
InChIKey: KCROTBHDNXBDMW-IRMYBRCSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 488.05, ALogP 4.22, HBA 3, HBD 2, PSA 61.44, QED 0.4