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Compound Detail

CHEMBL4075917

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Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075917
Phase Preclinical
Structure Type MOL
InChI Key ROHJEIACUNTGFP-VWLOTQADSA-N
16
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
5.59
ALogP
5
HBA
4
HBD
94.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23FN4O2
MW 454.51
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.91

Activity Summary

IC50 18 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.4 9.4 0.4 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 9.0 9.0 1.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 9.0 9.0 1.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.89 8.49 1.3 2
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 8.62 8.62 2.4 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.59 8.59 2.6 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.33 7.415 4.7 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.22 8.22 6.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.21 8.21 6.1 1
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 8.15 8.15 7.1 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.8 7.8 15.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.6 7.6 25.2 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
 IC50 7.16 7.16 68.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.03 7.03 93.3 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 6.81 6.81 155.5 1
Insulin receptor
CHEMBL1981
 IC50 6.05 6.05 887.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Inhibition of recombinant Ret (unknown origin) using poly (Glu,Tyr) 4:1 as subst... 28714692
Platelet-derived growth factor receptor beta IC50 = 1.0 nM 9.0 Inhibition of recombinant PDGFR-beta (unknown origin) using poly (Glu,Tyr) 4:1 a... 28714692
Receptor tyrosine-protein kinase erbB-2 IC50 = 1.0 nM 9.0 Inhibition of recombinant ErbB2 (unknown origin) using poly (Glu,Tyr) 4:1 as sub... 28714692
Epidermal growth factor receptor IC50 = 1.3 nM 8.89 Inhibition of recombinant EGFR T790M/L858R mutant (unknown origin) using poly (G... 28714692
Receptor tyrosine-protein kinase erbB-4 IC50 = 2.4 nM 8.62 Inhibition of recombinant ErbB4 (unknown origin) using poly (Glu,Tyr) 4:1 as sub... 28714692
Vascular endothelial growth factor receptor 2 IC50 = 2.6 nM 8.59 Inhibition of recombinant KDR (unknown origin) using poly (Glu,Tyr) 4:1 as subst... 28714692
Fibroblast growth factor receptor 2 IC50 = 4.7 nM 8.33 Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate afte... 28714692
Proto-oncogene tyrosine-protein kinase Src IC50 = 6.0 nM 8.22 Inhibition of recombinant c-Src (unknown origin) using poly (Glu,Tyr) 4:1 as sub... 28714692
Tyrosine-protein kinase ABL1 IC50 = 6.1 nM 8.21 Inhibition of recombinant ABL (unknown origin) using poly (Glu,Tyr) 4:1 as subst... 28714692
Tyrosine-protein kinase Mer IC50 = 7.1 nM 8.15 Inhibition of recombinant Mer (unknown origin) using poly (Glu,Tyr) 4:1 as subst... 28714692
Epidermal growth factor receptor IC50 = 8.1 nM 8.09 Inhibition of recombinant EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as subs... 28714692
Fibroblast growth factor receptor 3 IC50 = 15.9 nM 7.8 Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate afte... 28714692
Fibroblast growth factor receptor 1 IC50 = 25.2 nM 7.6 Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate afte... 28714692
Leukocyte tyrosine kinase receptor IC50 = 68.5 nM 7.16 Inhibition of recombinant LTK (unknown origin) using poly (Glu,Tyr) 4:1 as subst... 28714692
Fibroblast growth factor receptor 4 IC50 = 93.3 nM 7.03 Inhibition of recombinant human FGFR4 using poly (Glu,Tyr) 4:1 as substrate afte... 28714692
ALK tyrosine kinase receptor IC50 = 155.5 nM 6.81 Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as subst... 28714692
Fibroblast growth factor receptor 2 IC50 = 313.3 nM 6.5 Inhibition of FGFR2 in human SNU16 cells assessed as inhibition of cell prolifer... 28714692
Insulin receptor IC50 = 887.6 nM 6.05 Inhibition of recombinant IR (unknown origin) using poly (Glu,Tyr) 4:1 as substr... 28714692

Literature References

PubMed DOI Target Context # Activities
28714692 10.1021/acs.jmedchem.7b00076 Epidermal growth factor receptor 2
28714692 10.1021/acs.jmedchem.7b00076 Fibroblast growth factor receptor 2 2
28714692 10.1021/acs.jmedchem.7b00076 Vascular endothelial growth factor receptor 1 1
28714692 10.1021/acs.jmedchem.7b00076 Cyclin-dependent kinase 6 1
28714692 10.1021/acs.jmedchem.7b00076 Proto-oncogene tyrosine-protein kinase ROS 1
28714692 10.1021/acs.jmedchem.7b00076 Leukocyte tyrosine kinase receptor 1
28714692 10.1021/acs.jmedchem.7b00076 ALK tyrosine kinase receptor 1
28714692 10.1021/acs.jmedchem.7b00076 Receptor tyrosine-protein kinase erbB-2 1
28714692 10.1021/acs.jmedchem.7b00076 Tyrosine-protein kinase Mer 1
28714692 10.1021/acs.jmedchem.7b00076 Platelet-derived growth factor receptor beta 1
28714692 10.1021/acs.jmedchem.7b00076 Platelet-derived growth factor receptor alpha 1
28714692 10.1021/acs.jmedchem.7b00076 Insulin-like growth factor 1 receptor 1
28714692 10.1021/acs.jmedchem.7b00076 Insulin receptor 1
28714692 10.1021/acs.jmedchem.7b00076 Proto-oncogene tyrosine-protein kinase Src 1
28714692 10.1021/acs.jmedchem.7b00076 Receptor tyrosine-protein kinase erbB-4 1
28714692 10.1021/acs.jmedchem.7b00076 Tyrosine-protein kinase ABL1 1
28714692 10.1021/acs.jmedchem.7b00076 Proto-oncogene tyrosine-protein kinase receptor Ret 1
28714692 10.1021/acs.jmedchem.7b00076 Vascular endothelial growth factor receptor 2 1
28714692 10.1021/acs.jmedchem.7b00076 Fibroblast growth factor receptor 4 1
28714692 10.1021/acs.jmedchem.7b00076 Fibroblast growth factor receptor 3 1

Data from ChEMBL 36 via Core Engine