lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a MST1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a MST1R
Measurement: IC50 = 2891 nM (pChEMBL 5.539999961853027)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a FLT3
Measurement: IC50 = 3252 nM (pChEMBL 5.489999771118164)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a KIT
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a KIT
Measurement: IC50 = 2501 nM (pChEMBL 5.599999904632568)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a PDGFRA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a PDGFRA
Measurement: IC50 = 2718 nM (pChEMBL 5.570000171661377)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a RET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a RET
Measurement: IC50 = 3352 nM (pChEMBL 5.46999979019165)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Selectivity interaction (Kinase panel (KinaseGlo Luminescent Kinase Assay, Promega)) EUB0000678a PI4KB
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a ROS1
Measurement: IC50 = 3263 nM (pChEMBL 5.489999771118164)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a FYN
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a HCK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a LCK
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a LCK
Measurement: IC50 = 2482 nM (pChEMBL 5.610000133514404)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a LYN
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a LYN
Measurement: IC50 = 3019 nM (pChEMBL 5.519999980926514)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a SRC
Measurement: IC50 = 2969 nM (pChEMBL 5.53000020980835)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a YES1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a SYK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a SYK
Measurement: IC50 = 5358 nM (pChEMBL 5.269999980926514)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a ZAP70
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a BTK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a BMX
Measurement: IC50 = 3405 nM (pChEMBL 5.46999979019165)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a TEK
Measurement: IC50 = 2051 nM (pChEMBL 5.690000057220459)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a NTRK2
Measurement: IC50 = 3139 nM (pChEMBL 5.5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a FLT1
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a FLT4
Measurement: IC50 = 2072 nM (pChEMBL 5.679999828338623)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a KDR
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a KDR
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a KDR
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a IRAK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Selectivity interaction (Kinase panel (cellular selectivity, Bright-Glo proliferation assay in BaF3 Cell line, Promega)) EUB0000678a BRAF
Measurement: IC50 = 4142 nM (pChEMBL 5.380000114440918)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Selectivity interaction (Kinase panel (KinaseGlo Luminescent Kinase Assay, Promega)) EUB0000678a PIK3C3
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Selectivity interaction (Kinase panel (KinaseGlo Luminescent Kinase Assay, Promega)) EUB0000678a PIK3CA
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Selectivity interaction (Kinase panel (KinaseGlo Luminescent Kinase Assay, Promega)) EUB0000678a PIK3CB
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Selectivity interaction (Kinase panel (KinaseGlo Luminescent Kinase Assay, Promega)) EUB0000678a PIK3CD
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a PRKACA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a PRKCA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a PRKCQ
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a PKN1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a PKN2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Selectivity interaction (Kinase panel (Enzymatic assay, microfluidic mobility shift readout, Caliper lifesciences, conc.  ATP = Km for each kinase)) EUB0000678a RPS6KA1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564I mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 E565G mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 K641R mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555L mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650M mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650E mutant (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 V561M mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564I mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 88320 nM (pChEMBL 4.050000190734863)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIKey: SSWSLPCUNMAUSZ-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.44, ALogP 2.45, HBA 4, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): Cl.O=C(O)CN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O
InChIKey: ZLYJDZGAMYRBMF-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.39, ALogP 1.62, HBA 4, HBD 3, PSA 98.74, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O
InChIKey: BBWKZZPNNLEBAU-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 373.45, ALogP 2.23, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIKey: JNAHDNDQSUGXPO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 407.47, ALogP 2.84, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): Cl.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O
InChIKey: HUGQZSJOLXZACT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 379.42, ALogP 2.02, HBA 4, HBD 3, PSA 98.74, QED 0.74
Compound (SMILES): CC(CC(=O)O)N1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O.Cl
InChIKey: MVAPRARLGZLDBX-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.48, ALogP 2.61, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): CC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc(N4CCNCC4)cc3)cc2C1=O.Cl
InChIKey: DSAMJFLLUBEPQJ-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.49, ALogP 2.17, HBA 5, HBD 3, PSA 101.98, QED 0.66
Compound (SMILES): CC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O.Cl
InChIKey: PLPQUBBLGBDIKT-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 393.44, ALogP 2.4, HBA 4, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCNC(=O)c1ccc2c(c1)CNCC2
InChIKey: OKRVWCMZJGSHNR-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 319.36, ALogP 0.04, HBA 4, HBD 4, PSA 107.53, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ccccc12
InChIKey: UWAHPYYKKCDGEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 201.25, ALogP 2.43, HBA 4, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: XLQOVPAFVSHLGV-VFWMWCIBSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of Ach-evoked current after 5 mins by voltage-clamp technique
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1570.83
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: HOWZRGMUXMOUAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 10932 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: DDQNBVZKZXCOQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7471 nM (pChEMBL 5.130000114440918)
Descriptors: MW 448.47, ALogP 4.06, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: WWBXWWWAZYGPBG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 26719 nM (pChEMBL 4.570000171661377)
Descriptors: MW 419.96, ALogP 4.36, HBA 4, HBD 1, PSA 66.06, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2CC[C@@H](c3ccccc3)C1Cc1[nH]ncc12
InChIKey: ZVMAHZWUDYKAJT-RPCJCACASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2CC[C@@H](c3ccccc3)C1c1cn[nH]c1C2
InChIKey: COGPSDSDJBWMRQ-JGCRXCKMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1F)C2
InChIKey: KYMTURMJKPIJCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1cccc(F)c1)C2
InChIKey: HWZSDECUKARGIQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(F)cc1)C2
InChIKey: TXILJKJKOYLCFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 14431 nM (pChEMBL 4.840000152587891)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=C1OCCN1c1ccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HIRONKBRYBENQL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 39698 nM (pChEMBL 4.400000095367432)
Descriptors: MW 532.54, ALogP 4.62, HBA 5, HBD 1, PSA 95.6, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 29717 nM (pChEMBL 4.53000020980835)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-c3cncs3)cc1)C2
InChIKey: HNLSEAHZKDLOFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 18719 nM (pChEMBL 4.730000019073486)
Descriptors: MW 530.6, ALogP 5.79, HBA 5, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: BKTXASGLTRKYKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 18385 nM (pChEMBL 4.739999771118164)
Descriptors: MW 504.53, ALogP 4.62, HBA 4, HBD 2, PSA 95.16, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1nc3ccccc3[nH]1)C2
InChIKey: JPQZUJGQGYTZPT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 40902 nM (pChEMBL 4.389999866485596)
Descriptors: MW 453.96, ALogP 4.17, HBA 4, HBD 2, PSA 94.74, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccnc1)C2
InChIKey: KDNVMLRNFBKRHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 39836 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.47, ALogP 4.06, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)o1
InChIKey: LEBFIEKFLKFSDA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 40248 nM (pChEMBL 4.389999866485596)
Descriptors: MW 453.45, ALogP 3.35, HBA 6, HBD 1, PSA 104.98, QED 0.65
Compound (SMILES): Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1
InChIKey: LFEROJSQMPEGCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 39980 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.51, ALogP 3.82, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): Cc1nnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: CUGHGQZFDYOJGX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 40716 nM (pChEMBL 4.389999866485596)
Descriptors: MW 435.96, ALogP 3.46, HBA 6, HBD 1, PSA 91.84, QED 0.68
Compound (SMILES): Cc1noc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ROCXIAVBNAMBLQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6346 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.89, ALogP 2.99, HBA 6, HBD 1, PSA 104.98, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1nc(C(F)(F)F)cs1)C2
InChIKey: SZVWQZIZRCBQFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 8989 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.48, ALogP 4.53, HBA 6, HBD 1, PSA 91.84, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1csnn1)C2
InChIKey: REEPZLFUFBRGRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 2229 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.94, ALogP 3.15, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1nc[nH]n1)C2
InChIKey: GFLCDRXRUKOTNK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 42636 nM (pChEMBL 4.369999885559082)
Descriptors: MW 438.44, ALogP 2.78, HBA 5, HBD 2, PSA 107.63, QED 0.65
Compound (SMILES): N=c1ccc(-c2ccc(OCc3ccccc3)cc2)nn1CCCC(=O)O
InChIKey: PTJXEJYDOYCHOL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.42, ALogP 3.47, HBA 5, HBD 2, PSA 88.2, QED 0.64
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: CNECFZVDGRAPIN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIKey: SSWSLPCUNMAUSZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.44, ALogP 2.45, HBA 4, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): Cl.O=C(O)CN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O
InChIKey: ZLYJDZGAMYRBMF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.39, ALogP 1.62, HBA 4, HBD 3, PSA 98.74, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O
InChIKey: BBWKZZPNNLEBAU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 373.45, ALogP 2.23, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIKey: JNAHDNDQSUGXPO-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 407.47, ALogP 2.84, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): Cl.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O
InChIKey: HUGQZSJOLXZACT-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 379.42, ALogP 2.02, HBA 4, HBD 3, PSA 98.74, QED 0.74