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Compound Detail

CHEMBL505896

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COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL505896
Phase Preclinical
Structure Type MOL
InChI Key PEGWVOKOYYAQEV-UHFFFAOYSA-N
12
Targets
17
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

610.7
MW (Da)
5.63
ALogP
9
HBA
0
HBD
87.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35FN4O5
MW 610.69
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.00

Activity Summary

IC50 13 meas. best 8.1
Ki 4 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 8.1 8.1 8.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.05 7.984 8.9 5
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 8.05 8.05 8.9 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.72 7.72 19.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.43 7.43 37.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.94 6.94 116.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 6.92 6.92 120.0 1
Macrophage-stimulating protein receptor
CHEMBL2689
 Ki 6.71 6.71 195.0 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 6.54 6.54 285.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 6.38 6.38 422.0 1
Unchecked
CHEMBL612545
 Ki 5.84 5.84 1450.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.77 5.77 1700.0 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.333 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus
Vd 3.4 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Lck IC50 = 8.0 nM 8.1 Inhibition of LCK 18763753
Hepatocyte growth factor receptor IC50 = 8.9 nM 8.05 Inhibition of wild type GST-tagged c-Met kinase domain (1058 to 1365) (unknown o... 23628470
Hepatocyte growth factor receptor IC50 = 8.9 nM 8.05 Inhibition of c-Met (unknown origin) 23644189
Hepatocyte growth factor receptor IC50 = 8.9 nM 8.05 Inhibition of c-Met (unknown origin) 24996144
Hepatocyte growth factor receptor Ki = 8.9 nM 8.05 Inhibition of cMet by HTRF assay 18763753
Hepatocyte growth factor receptor IC50 = 10.0 nM 8.0 Inhibition of c-Met by HTRF assay 18426196
Hepatocyte growth factor receptor IC50 = 17.0 nM 7.77 Inhibition of human c-MET 21641696
Tyrosine-protein kinase BTK IC50 = 19.0 nM 7.72 Inhibition of BTK 18763753
Macrophage colony-stimulating factor 1 receptor IC50 = 37.0 nM 7.43 Inhibition of cFMS kinase 18763753
Aurora kinase A IC50 = 116.0 nM 6.94 Inhibition of Aurora2 18763753
Vascular endothelial growth factor receptor 3 IC50 = 120.0 nM 6.92 Inhibition of Flt4 kinase 18763753
Macrophage-stimulating protein receptor Ki = 195.0 nM 6.71 Inhibition of phosphorylated RON 18763753
Angiopoietin-1 receptor IC50 = 285.0 nM 6.54 Inhibition of Tie2 kinase 18763753
Vascular endothelial growth factor receptor 2 Ki = 422.0 nM 6.38 Inhibition of phosphorylated KDR by HTRF assay 18763753
Unchecked Ki = 1450.0 nM 5.84 Inhibition of IGFR 18763753
Epidermal growth factor receptor IC50 = 1700.0 nM 5.77 Inhibition of EGFR 18763753
Ribosomal protein S6 kinase beta-1 IC50 = 10000.0 nM 5.0 Inhibition of P70S6 18763753

Literature References

PubMed DOI Target Context # Activities
18763753 10.1021/jm8006189 Unchecked 26
18763753 10.1021/jm8006189 Rattus norvegicus 4
18763753 10.1021/jm8006189 Tyrosine-protein kinase JAK2 1
24996144 10.1016/j.ejmech.2014.06.068 Hepatocyte growth factor receptor 1
18763753 10.1021/jm8006189 Ribosomal protein S6 kinase alpha-5 1
18763753 10.1021/jm8006189 cAMP-dependent protein kinase catalytic subunit alpha 1
18763753 10.1021/jm8006189 Ribosomal protein S6 kinase beta-1 1
18763753 10.1021/jm8006189 Fibroblast growth factor receptor 2 1
18763753 10.1021/jm8006189 Vascular endothelial growth factor receptor 3 1
18763753 10.1021/jm8006189 Vascular endothelial growth factor receptor 1 1
18763753 10.1021/jm8006189 Epidermal growth factor receptor 1
18763753 10.1021/jm8006189 Tyrosine-protein kinase ZAP-70 1
18763753 10.1021/jm8006189 Tyrosine-protein kinase JAK3 1
18426196 10.1021/jm800043g Hepatocyte growth factor receptor 1
18763753 10.1021/jm8006189 Angiopoietin-1 receptor 1
18763753 10.1021/jm8006189 Tyrosine-protein kinase BTK 1
18763753 10.1021/jm8006189 Tyrosine-protein kinase Lck 1
18763753 10.1021/jm8006189 Mus musculus 1
18763753 10.1021/jm8006189 Macrophage-stimulating protein receptor 1
18763753 10.1021/jm8006189 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine