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Compound Detail

CHEMBL386637

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CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386637
Phase Preclinical
Structure Type MOL
InChI Key GMVQPWCWWLPOQT-FQEVSTJZSA-N
14
Targets
15
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

526.5
MW (Da)
4.40
ALogP
6
HBA
2
HBD
87.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26F4N6O
MW 526.54
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.79

Activity Summary

IC50 15 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiopoietin-1 receptor
CHEMBL4128
 IC50 8.3 8.2 5.0 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.75 7.75 18.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 7.37 7.37 43.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.89 6.89 130.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.75 6.75 180.0 1
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.54 6.54 290.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.26 6.26 550.0 1
Tyrosine-protein kinase Fes/Fps
CHEMBL5455
 IC50 6.04 6.04 910.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.99 5.99 1030.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 5.89 5.89 1300.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.77 5.77 1700.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 5.75 5.75 1800.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.55 5.55 2800.0 1
Insulin receptor
CHEMBL1981
 IC50 5.54 5.54 2900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 800.0 ng.hr.mL-1 Rattus norvegicus
CL 677.0 mL.min-1.g-1 Rattus norvegicus
CL 50.0 mL.min-1.g-1 Mus musculus
CL 40.0 mL.min-1.kg-1 Rattus norvegicus
F 39.0 % Rattus norvegicus
Fu 32.0 nM Mus musculus
T1/2 7.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiopoietin-1 receptor IC50 = 5.0 nM 8.3 Inhibition of TIE2 by HTRF assay 17253679
Angiopoietin-1 receptor IC50 = 8.0 nM 8.1 Inhibition of Ang1-stimulated TIE2 phosphorylation in EA.hy 926 endothelial cell... 17253679
High affinity nerve growth factor receptor IC50 = 18.0 nM 7.75 Inhibition of TrkA 17253679
Tyrosine-protein kinase Fgr IC50 = 43.0 nM 7.37 Inhibition of FGR 17253679
Tyrosine-protein kinase Lck IC50 = 130.0 nM 6.89 Inhibition of LCK 17253679
Tyrosine-protein kinase Lyn IC50 = 180.0 nM 6.75 Inhibition of Lyn 17253679
Ephrin type-B receptor 4 IC50 = 290.0 nM 6.54 Inhibition of EpHB4 17253679
Tyrosine-protein kinase JAK2 IC50 = 550.0 nM 6.26 Inhibition of Jak2 17253679
Tyrosine-protein kinase Fes/Fps IC50 = 910.0 nM 6.04 Inhibition of Fes 17253679
Vascular endothelial growth factor receptor 2 IC50 = 1030.0 nM 5.99 Inhibition of KDR 17253679
Tyrosine-protein kinase JAK1 IC50 = 1300.0 nM 5.89 Inhibition of Jak1 17253679
Tyrosine-protein kinase JAK3 IC50 = 1700.0 nM 5.77 Inhibition of Jak3 17253679
Tyrosine-protein kinase CSK IC50 = 1800.0 nM 5.75 Inhibition of CSK 17253679
Mast/stem cell growth factor receptor Kit IC50 = 2800.0 nM 5.55 Inhibition of c-Kit 17253679
Insulin receptor IC50 = 2900.0 nM 5.54 Inhibition of INSR 17253679

Literature References

PubMed DOI Target Context # Activities
17253679 10.1021/jm061112p Rattus norvegicus 5
17253679 10.1021/jm061112p Unchecked 5
17253679 10.1021/jm061112p Angiopoietin-1 receptor 4
17253679 10.1021/jm061112p Plasma 2
17253679 10.1021/jm061112p Tyrosine-protein kinase JAK1 1
17253679 10.1021/jm061112p Hepatocyte growth factor receptor 1
17253679 10.1021/jm061112p High affinity nerve growth factor receptor 1
17253679 10.1021/jm061112p Insulin receptor 1
17253679 10.1021/jm061112p Platelet-derived growth factor receptor 1
17253679 10.1021/jm061112p Mast/stem cell growth factor receptor Kit 1
17253679 10.1021/jm061112p Ephrin type-B receptor 4 1
17253679 10.1021/jm061112p Tyrosine-protein kinase JAK3 1
17253679 10.1021/jm061112p Tyrosine-protein kinase JAK2 1
17253679 10.1021/jm061112p Tyrosine-protein kinase Fes/Fps 1
17253679 10.1021/jm061112p Tyrosine-protein kinase CSK 1
17253679 10.1021/jm061112p Tyrosine-protein kinase ITK/TSK 1
17253679 10.1021/jm061112p Tyrosine-protein kinase Lyn 1
17253679 10.1021/jm061112p Tyrosine-protein kinase Fgr 1
17253679 10.1021/jm061112p Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2) 1
17253679 10.1021/jm061112p Tyrosine-protein kinase Lck 1

Data from ChEMBL 36 via Core Engine