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Compound Detail

CHEMBL1084337

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CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084337
Phase Preclinical
Structure Type MOL
InChI Key VHQCXUVWFNWJBR-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
5.43
ALogP
5
HBA
1
HBD
61.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N4O2
MW 468.60
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.24

Activity Summary

IC50 5 meas. best 8.52
EC50 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 9.05 9.05 0.9 1
HUVEC
CHEMBL613979
 EC50 8.7 8.7 2.0 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 8.52 8.52 3.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 8.05 8.05 9.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.0 7.98 10.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 7.8 7.8 16.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 862.0 ng.hr.mL-1 Rattus norvegicus
AUC 1264.0 ng.hr.mL-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 328.64 nM Rattus norvegicus
F 15.0 % Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus
T1/2 3.9 hr Rattus norvegicus
Vd 3.2 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 0.9 nM 9.05 Ex vivo antiangiogenic activity in rat aortic ring assessed as inhibition of VEG... 20430619
HUVEC EC50 = 2.0 nM 8.7 Inhibition of capillary tube formation in HUVEC 20430619
Angiopoietin-1 receptor IC50 = 3.0 nM 8.52 Inhibition of human recombinant TIE-2 by time resolved fluorescence measurements 20430619
Vascular endothelial growth factor receptor 3 IC50 = 9.0 nM 8.05 Inhibition of VEGFR3 at 3 uM 20430619
Vascular endothelial growth factor receptor 2 IC50 = 10.0 nM 8.0 Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC 20430619
Vascular endothelial growth factor receptor 2 IC50 = 11.0 nM 7.96 Inhibition of human recombinant VEGFR2 by time resolved fluorescence measurement... 20430619
Vascular endothelial growth factor receptor 1 IC50 = 16.0 nM 7.8 Inhibition of VEGFR1 at 3 uM 20430619

Literature References

PubMed DOI Target Context # Activities
20430619 10.1016/j.bmcl.2010.04.021 Rattus norvegicus 8
20430619 10.1016/j.bmcl.2010.04.021 SVR 5
20430619 10.1016/j.bmcl.2010.04.021 Unchecked 5
20430619 10.1016/j.bmcl.2010.04.021 Vascular endothelial growth factor receptor 2 2
20430619 10.1016/j.bmcl.2010.04.021 HUVEC 2
20430619 10.1016/j.bmcl.2010.04.021 Plasma 2
20430619 10.1016/j.bmcl.2010.04.021 Fibroblast growth factor receptor 3 1
20430619 10.1016/j.bmcl.2010.04.021 Tyrosine-protein kinase Lyn 1
20430619 10.1016/j.bmcl.2010.04.021 Tyrosine-protein kinase Lck 1
20430619 10.1016/j.bmcl.2010.04.021 Tyrosine-protein kinase Fyn 1
20430619 10.1016/j.bmcl.2010.04.021 Tyrosine-protein kinase Yes 1
20430619 10.1016/j.bmcl.2010.04.021 Tyrosine-protein kinase Blk 1
20430619 10.1016/j.bmcl.2010.04.021 Epidermal growth factor receptor 1
20430619 10.1016/j.bmcl.2010.04.021 Insulin receptor 1
20430619 10.1016/j.bmcl.2010.04.021 Serine/threonine-protein kinase Chk1 1
20430619 10.1016/j.bmcl.2010.04.021 Glycogen synthase kinase-3 beta 1
20430619 10.1016/j.bmcl.2010.04.021 Dual specificity mitogen-activated protein kinase kinase 1 1
20430619 10.1016/j.bmcl.2010.04.021 Vascular endothelial growth factor receptor 1 1
20430619 10.1016/j.bmcl.2010.04.021 Platelet-derived growth factor receptor beta 1
20430619 10.1016/j.bmcl.2010.04.021 ADMET 1

Data from ChEMBL 36 via Core Engine