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Compound Detail

CHEMBL47787

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COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47787
Phase Preclinical
Structure Type MOL
InChI Key LGMDJFPPNVPECO-RQNOJGIXSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

570.7
MW (Da)
4.56
ALogP
10
HBA
2
HBD
123.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38N8O3
MW 570.70
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.10

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 8.7 8.7 2.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 8.4 8.35 4.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.9 7.895 12.5 2
Angiopoietin-1 receptor
CHEMBL4128
 IC50 6.28 6.28 521.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 4.47 4.47 34000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 2.0 nM 8.7 Inhibition of alpha-CD3 mAb induced IL-2 production in human whole blood 12039591
Homo sapiens IC50 = 2.0 nM 8.7 Inhibition of anti-CD3 mAb induced inter leukein-2 production in human whole blo... 15109663
Tyrosine-protein kinase Lck IC50 = 4.0 nM 8.4 Inhibition of human lck kinase. 12039591
Tyrosine-protein kinase Lck IC50 = 5.0 nM 8.3 Inhibition of p56 Lck tyrosine kinase activity with 1 mM ATP and biotinylated lc... 15109663
Proto-oncogene tyrosine-protein kinase Src IC50 = 12.5 nM 7.9 Inhibition of human src kinase. 12039591
Proto-oncogene tyrosine-protein kinase Src IC50 = 13.0 nM 7.89 Inhibition of Src protein tyrosine kinase activity with 1 mM ATP and biotinylate... 15109663
Angiopoietin-1 receptor IC50 = 521.0 nM 6.28 Inhibition of human tie-2 kinase. 12039591
Angiopoietin-1 receptor IC50 = 521.0 nM 6.28 Inhibition of tyrosine protein kinase receptor TIE-2 with 1 mM ATP and biotinyla... 15109663
Vascular endothelial growth factor receptor 2 IC50 = 34200.0 nM 4.47 Inhibition of human VEGF-receptor 2 (kdr) kinase. 12039591
Vascular endothelial growth factor receptor 2 IC50 = 34000.0 nM 4.47 Inhibition of vascular endothelial growth factor receptor 2 activity with 1 mM A... 15109663

Literature References

PubMed DOI Target Context # Activities
12039591 10.1016/s0960-894x(02)00196-8 Mus musculus 4
15109663 10.1016/j.bmcl.2004.02.101 Interleukin-2 4
12039591 10.1016/s0960-894x(02)00196-8 Unchecked 2
12039591 10.1016/s0960-894x(02)00196-8 Tyrosine-protein kinase Lck 1
12039591 10.1016/s0960-894x(02)00196-8 Proto-oncogene tyrosine-protein kinase Src 1
12039591 10.1016/s0960-894x(02)00196-8 Vascular endothelial growth factor receptor 2 1
12039591 10.1016/s0960-894x(02)00196-8 Angiopoietin-1 receptor 1
12039591 10.1016/s0960-894x(02)00196-8 Homo sapiens 1
15109663 10.1016/j.bmcl.2004.02.101 Tyrosine-protein kinase Lck 1
15109663 10.1016/j.bmcl.2004.02.101 Proto-oncogene tyrosine-protein kinase Src 1
15109663 10.1016/j.bmcl.2004.02.101 Vascular endothelial growth factor receptor 2 1
15109663 10.1016/j.bmcl.2004.02.101 Angiopoietin-1 receptor 1
15109663 10.1016/j.bmcl.2004.02.101 Homo sapiens 1

Data from ChEMBL 36 via Core Engine