lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: YRBWCJJMWLQUOQ-WCFRLSLOSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of human MELK in presence of ATP
Measurement: IC50 = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 407.45, ALogP 2.24, HBA 6, HBD 3, PSA 77.99, QED 0.41
Compound (SMILES): CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O
InChIKey: SAZVRXTVWZAHBI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of human MSK1
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 475.59, ALogP 3.38, HBA 7, HBD 3, PSA 97.28, QED 0.39
Compound (SMILES): Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(C)C
InChIKey: WHRUIISQCORGKK-KOLCDFICSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 286.33, ALogP 1.59, HBA 4, HBD 2, PSA 91.5, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human full-length ABCB1 expressed in FLp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 2264 +/- 196 nM)
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Binding affinity to wild-type human partial length FLT4 (E821 to E1196 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): O=C(CCCN1CCN(c2cccnc2)CC1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: NZKLDRWYUXOVJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Inhibition of recombinant human EphB1 (564 to end residues) using KVEKIGEGTYGVVYK as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O
InChIKey: SAZVRXTVWZAHBI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MAPKAPK2
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 475.59, ALogP 3.38, HBA 7, HBD 3, PSA 97.28, QED 0.39
Compound (SMILES): Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(C)C
InChIKey: WHRUIISQCORGKK-KOLCDFICSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 286.33, ALogP 1.59, HBA 4, HBD 2, PSA 91.5, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human full-length ABCB1 expressed in FLp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 2264 +/- 196 nM)
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to wild-type human partial length JAK1 JH1 catalytic domain (V856 to K1154 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): O=C(CCCN1CCN(c2cccnc2)CC1)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: NZKLDRWYUXOVJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant human FLT1 (783 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O
InChIKey: SAZVRXTVWZAHBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 475.59, ALogP 3.38, HBA 7, HBD 3, PSA 97.28, QED 0.39
Compound (SMILES): Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C(C)C
InChIKey: WHRUIISQCORGKK-KOLCDFICSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human serum using 13C5-15N5-AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 15 mins by LC/MS based assay
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 286.33, ALogP 1.59, HBA 4, HBD 2, PSA 91.5, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 4.55 +/- 0.28 nM)
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild-type human partial length JAK2 JH1 catalytic domain (A829 to G1132 residues) expressed in mammalian expression system by Kinomescan method relative to control
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of recombinant human FLT4 (800 to end residues) using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 4.55 +/- 0.28 nM)
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to wild-type human partial length JAK3 JH1 catalytic domain (I781 to S1124 residues) expressed in mammalian expression system by Kinomescan method relative to control
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of human HCK (230 to 497 residues) using KVEKIGEGTYGVVYK as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 26.50 +/- 4.1 nM)
Measurement: IC50 = 9.58 nM (pChEMBL 8.020000457763672)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: Muscle, skeletal receptor tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O15146
Assay: Binding affinity to wild-type human partial length MUSK (M553 to V869 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of human IRAK1 (194 to end residues) using myelin basic protein as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 26.50 +/- 4.1 nM)
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q16816
Assay: Binding affinity to wild-type human full length PHKG1 (M1 to Y387 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR (790 to end residues) using myelin basic protein as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 242 +/- 5 nM)
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human MER (557 to 882 residues) using KKLNRTLSFAEPG as substrate incubated for 40 mins in presence of [gamma-33ATP by scintillation counting based radiometry assay
Measurement: IC50 = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 242 +/- 5 nM)
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Binding affinity to wild-type human partial length ROS1 (A1921 to N2240 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of recombinant human MAP4K5 using myelin basic protein as substrate incubated for 40 mins in presence of [gamma-33ATP by scintillation counting based radiometry assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-VIN cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 2867 +/- 142 nM)
Measurement: IC50 = 36.82 nM (pChEMBL 7.429999828338623)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: Binding affinity to wild-type human partial length TIE1 (T819 to A1138 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta (557 to end residues) using poly(Glu, Tyr) 4:1 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-VIN cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 2867 +/- 142 nM)
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Binding affinity to wild-type human partial length TNK2 (S159 to D474 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha (550 to end residues) using poly(Glu, Tyr) 4:1 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-VIN cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 1762 +/- 63 nM)
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to wild-type human partial length TRKA (G475 to G790 residues) expressed in mammalian expression system by Kinomescan method relative to control
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human full length SAPK2b using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-VIN cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 1762 +/- 63 nM)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to wild-type human partial length TRKB (Q547 to G838 residues) expressed in mammalian expression system by Kinomescan method relative to control
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of recombinant human full length SAPK4 using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-VIN cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 4736 +/- 59 nM)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding affinity to wild-type human partial length TRKC (Q531 to G825 residues) expressed in mammalian expression system by Kinomescan method relative to control
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Inhibition of recombinant human TAO2 (1 to 320 residues) using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4Cl)oc3c2)cc1
InChIKey: NVHVRYUFNCFLGC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-VIN cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 5 uM measured after 72 hrs by SRB assay (Rvb = 4736 +/- 59 nM)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 517.99, ALogP 7.67, HBA 6, HBD 1, PSA 77.77, QED 0.18
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human TRKA (440 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant human TRKC (510 to end residues) using GEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase WNK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYP7
Assay: Inhibition of recombinant human WNK3 (1 to 434 residues) using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human Axl (473 to end residues) using KKSRGDYMTMQIG as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length human BLK using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclinT1 using KTFCGTPEYLAPE as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human C-Kit using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human DDR2 (467 to end residues) using KKSRGDYMTMQIG as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of recombinant human EphA3 (578 to end residues) using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of recombinant human EphB2 (560 to end residues) using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 (456 to 765 residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human FMS (538 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of human HIPK4 using RRRFRPASPLRGPPK as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK (352 to 617 residues) using myelin basic protein as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of recombinant human Lyn using poly(Glu, Tyr) 4:1 as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human MNK2 using myelin basic protein as substrate incubated for 40 mins in presence of [gamma-33ATP by scintillation counting based radiometry assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD19
Assay: Inhibition of recombinant human NEK9 (1 to 324 residues) using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Inhibition of recombinant human PTK5 (218 to end residues) using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of recombinant human Ron (983 to end residues) using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of recombinant human full length SAPK3 using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of recombinant human TAK1 (1 to 303 residues) using casein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of recombinant human TIE2 (771 to end residues) using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human TRKB (455 to end residues) using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of recombinant full-length human ZAK using MBP as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
InChIKey: WPXVVAWAHQHJPF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human CDK9/cyclinT1 using KTFCGTPEYLAPE as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.48, ALogP 4.34, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: FGELSDGMZMOQHT-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 465.54, ALogP 2.48, HBA 7, HBD 2, PSA 121.36, QED 0.54
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(F)cc2)cc1
InChIKey: JFPKSSOROFTLKB-WQMHXSCVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293 cells assessed as inhibition of ghrelin-induced IP1 response measured after 30 mins by HTRF assay
Measurement: EC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 681.77, ALogP 5.86, HBA 7, HBD 3, PSA 137.72, QED 0.1
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)n1ccc2ccccc21
InChIKey: SSSNUVCGWLEHMP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer 344 rat kidney ALR1 using sodium D-glucuronate as substrate measured up to 4 mins at 37 degC using NaHCO3/DMSO-dissolved compound by spectrophotometric analysis
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 273.31, ALogP 2.58, HBA 4, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(F)c(F)cc2OC)[nH]1
InChIKey: OCEYRAXLYFYSEZ-QPPBQGQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 530.66, ALogP 5.57, HBA 5, HBD 2, PSA 87.32, QED 0.33
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: JQYCBSYYYHHXFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 340.36, ALogP 2.21, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): COC(=O)CNC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(O[C@H]2CCNC2)c1.Cl
InChIKey: XVYFKSCACRCHBM-YDALLXLXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 469.33, ALogP 2.53, HBA 6, HBD 4, PSA 121.55, QED 0.46
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1F)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: MFSGHOMQQHIOFR-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 488.35, ALogP 5.59, HBA 4, HBD 0, PSA 66.69, QED 0.35
Compound (SMILES): NC1=NC=C(c2ccc(Cl)c(Cl)c2)CN1
InChIKey: QFQZUVFYUMXZOI-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]-FFRF-NH2 from human NPFFR1 expressed in CHO cell membrane by Topcount scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 242.11, ALogP 2.25, HBA 3, HBD 2, PSA 50.41, QED 0.79
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCC5(CCC5)NC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XODVORNLEGKQIG-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.45, ALogP 4.6, HBA 5, HBD 3, PSA 89.42, QED 0.57
Compound (SMILES): CN(C)Cc1cnn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)N(C)C)nn4C)n2)c1
InChIKey: NLFOKTFUTVBWAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 419.49, ALogP 2.06, HBA 9, HBD 1, PSA 97, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: SRROUSWLRXFGQL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.5, ALogP 2.48, HBA 7, HBD 3, PSA 125.55, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2Nc2ccccc2)c1
InChIKey: IUPKQUZJLKTYOA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 652.8, ALogP 5.46, HBA 11, HBD 3, PSA 116.35, QED 0.19
Compound (SMILES): CC(=O)N1CCN(CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)c2cc([N+](=O)[O-])ccc2F)CC1
InChIKey: BVZQREVEEVPEQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 640.05, ALogP 5.4, HBA 9, HBD 2, PSA 142.83, QED 0.13
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3cnn(C)c3)CC2)n1
InChIKey: DNGCQPDPKUZTSU-GQCTYLIASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: ATX Assay: Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained from Invitrogen Life Technologies (Paisley, UK) and dissolved in DMSO to 10 mM. Choline oxidase and horseradish peroxidase (HRP) were obtained from Sigma Aldrich (Dorset, UK) and dissolved in HBSS to 20 U/ml and 200 U/ml respectively. All reagents were stored at −20° C. in single use aliquots. All experimental measurements were performed in assay buffer made up immediately prior to use (HBSS, 0.01% BSA essentially fatty acid free).Protein Recombinant human ATX was prepared at Novartis (Basel, CH) in a human embryonic kidney (HEK) cell preparation, and stored in single use aliquots of 26 mg/ml (26 μM) stocks stored at −80° C.Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVision (Fluorescence Intensity/Absorbance Monochromator) or Tecan Infinite 200 PRO series plate reader was used to detect change in fluorescent intensity.Assessing ATX inhibition ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), amplex red (50 μM) and LPC 18:1 (10 μM). Compounds of the invention were prepared as 10 point serial dilutions from 1 μM in duplicate and pre-incubated with ATX at 37° C. for 20 minutes prior to the addition of remaining reagents. The liberated choline was measured from changes in fluorescence intensity (λex 530 nm, λem 590 nm) of the product resurofin at 37° C. every 2 minutes over a 40-minute period. ATX activity was measured as a slope of the linear portion of the progress curve, typically between 14 to 24 minutes.Data analysis Slope data was exported to Graphpad prism (Graphpad software, San Diego, Calif.)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 440.94, ALogP 1.77, HBA 8, HBD 0, PSA 84.97, QED 0.54
Compound (SMILES): CCC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)CC1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CCCCC1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: KQVDIJUDRHZKIC-BOFZCIEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1150.53
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cccc5[nH]4)c3n2)c1
InChIKey: XJULNKTYRVNNNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): Nc1nc(NCc2ccccc2)c2nn[nH]c2n1
InChIKey: LTISNCJUIVYEKY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.26, ALogP 0.94, HBA 6, HBD 3, PSA 105.4, QED 0.63