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Compound Detail

CHEMBL302281

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CC(C)(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302281
Phase Preclinical
Structure Type MOL
InChI Key MYSJNRWPLKEUQT-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
5.23
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.54
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 C22H22N4O
MW 358.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.55

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 8.7 8.046 2.0 5
Unchecked
CHEMBL612545
 IC50 7.12 6.665 75.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.21 6.21 610.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.64 5.64 2290.0 2
Angiopoietin-1 receptor
CHEMBL4128
 IC50 5.57 5.57 2680.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Lck IC50 = 2.0 nM 8.7 Inhibition of p56 Lck tyrosine kinase at 5 uM ATP 11012021
Tyrosine-protein kinase Lck IC50 = 2.0 nM 8.7 Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM A... 11012022
Tyrosine-protein kinase Lck IC50 = 13.8 nM 7.86 Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP 11012021
Tyrosine-protein kinase Lck IC50 = 14.0 nM 7.85 Inhibition of p56 Lck tyrosine kinase (catalytic domain) 11012022
Tyrosine-protein kinase Lck IC50 = 75.0 nM 7.12 Inhibition of p56 Lck tyrosine kinase at 1 mM ATP 11012021
Unchecked IC50 = 75.0 nM 7.12 Inhibition of p56 Lck tyrosine kinase, in presence of 1 mM ATP 11012022
Proto-oncogene tyrosine-protein kinase Src IC50 = 610.0 nM 6.21 Inhibition of src at 5 mM ATP 11012021
Unchecked IC50 = 610.0 nM 6.21 Inhibition of src, in presence of 1 mM ATP 11012022
Vascular endothelial growth factor receptor 2 IC50 = 2290.0 nM 5.64 Inhibition of Vascular endothelial growth factor receptor 2 at 5 uM ATP 11012021
Vascular endothelial growth factor receptor 2 IC50 = 2290.0 nM 5.64 Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR... 11012022
Angiopoietin-1 receptor IC50 = 2680.0 nM 5.57 Inhibition of tie-2 at 5 uM ATP 11012021
Angiopoietin-1 receptor IC50 = 2680.0 nM 5.57 Inhibitory activity against tie-2 at a concentration of 5 uM ATP. 11012022

Literature References

PubMed DOI Target Context # Activities
11012021 10.1016/s0960-894x(00)00441-8 Tyrosine-protein kinase Lck 4
11012022 10.1016/s0960-894x(00)00442-x Tyrosine-protein kinase Lck 3
11012022 10.1016/s0960-894x(00)00442-x Unchecked 2
11012021 10.1016/s0960-894x(00)00441-8 Proto-oncogene tyrosine-protein kinase Src 1
11012021 10.1016/s0960-894x(00)00441-8 Vascular endothelial growth factor receptor 2 1
11012021 10.1016/s0960-894x(00)00441-8 Angiopoietin-1 receptor 1
11012022 10.1016/s0960-894x(00)00442-x Vascular endothelial growth factor receptor 2 1
11012022 10.1016/s0960-894x(00)00442-x Angiopoietin-1 receptor 1

Data from ChEMBL 36 via Core Engine