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Compound Detail

CHEMBL509101

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O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509101
Phase Preclinical
Structure Type MOL
InChI Key OBSFXHDOLBYWRJ-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
5.04
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H16F2N4O3
MW 458.42
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.67

Activity Summary

IC50 12 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.74 8.615 1.8 4
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.4 8.4 4.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.37 8.37 4.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.22 7.22 60.0 2
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 IC50 6.75 6.75 180.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.54 6.54 290.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.21 6.21 610.0 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 9076.72 ng.hr.mL-1 Mus musculus
AUC 23012.68 ng.hr.mL-1 Mus musculus
CL 9.2 mL.min-1.kg-1 Mus musculus
Cmax 11500.0 nM Mus musculus
F 100.0 % Mus musculus
MRT 3.0 hr Mus musculus
MRT 4.5 hr Mus musculus
T1/2 2.5 hr Mus musculus
T1/2 2.2 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 1.8 nM 8.74 Inhibition of MET 18690676
Hepatocyte growth factor receptor IC50 = 1.8 nM 8.74 Inhibition of MET 19260711
Hepatocyte growth factor receptor IC50 = 1.8 nM 8.74 Inhibition of human c-MET 21641696
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4.0 nM 8.4 Inhibition of Flt3 18690676
Vascular endothelial growth factor receptor 2 IC50 = 4.27 nM 8.37 Inhibition of VEGFR2 18690676
Hepatocyte growth factor receptor IC50 = 5.7 nM 8.24 Displacement of fluorescein labeled ATP probe from His/GST-tagged c-Met (unknown... 32184955
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Antiproliferative activity against human GTL16 cells after 72 hrs by MTS assay 18690676
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Antiproliferative activity against Met-dependent human GTL16 cells after 72 hrs ... 19260711
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 180.0 nM 6.75 Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RI... 32184955
Tyrosine-protein kinase Lck IC50 = 290.0 nM 6.54 Inhibition of LCK 18690676
Mast/stem cell growth factor receptor Kit IC50 = 610.0 nM 6.21 Inhibition of c-Kit 18690676
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 1500.0 nM 5.82 Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK1 (unknown... 32184955

Literature References

PubMed DOI Target Context # Activities
18690676 10.1021/jm800476q Mus musculus 17
18690676 10.1021/jm800476q NON-PROTEIN TARGET 7
32184955 10.1021/acsmedchemlett.9b00065 Unchecked 2
18690676 10.1021/jm800476q Serum 2
18690676 10.1021/jm800476q MAP kinase-activated protein kinase 2 1
18690676 10.1021/jm800476q Hepatocyte growth factor receptor 1
21641696 10.1016/j.ejmech.2011.05.031 Hepatocyte growth factor receptor 1
19260711 10.1021/jm801586s NON-PROTEIN TARGET 1
19260711 10.1021/jm801586s Hepatocyte growth factor receptor 1
18690676 10.1021/jm800476q NCI-N87 1
18690676 10.1021/jm800476q ADMET 1
18690676 10.1021/jm800476q Liver microsomes 1
18690676 10.1021/jm800476q Receptor-type tyrosine-protein kinase FLT3 1
18690676 10.1021/jm800476q Vascular endothelial growth factor receptor 2 1
18690676 10.1021/jm800476q Insulin receptor 1
18690676 10.1021/jm800476q Insulin-like growth factor 1 receptor 1
18690676 10.1021/jm800476q Unchecked 1
18690676 10.1021/jm800476q Protein kinase C alpha type 1
18690676 10.1021/jm800476q Cyclin-dependent kinase 2 1
18690676 10.1021/jm800476q Mast/stem cell growth factor receptor Kit 1

Data from ChEMBL 36 via Core Engine