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Compound Detail

CHEMBL295601

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COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295601
Phase Preclinical
Structure Type MOL
InChI Key WGBGLPNMHGTLQS-SOAUALDESA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

568.7
MW (Da)
4.39
ALogP
9
HBA
2
HBD
114.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H40N8O2
MW 568.73
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.13

Activity Summary

IC50 8 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.55 7.55 28.0 2
Homo sapiens
CHEMBL372
 IC50 7.42 7.42 38.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.81 6.81 155.0 2
Angiopoietin-1 receptor
CHEMBL4128
 IC50 5.61 5.61 2450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Lck IC50 = 28.0 nM 7.55 Inhibition of human lck kinase. 12039591
Tyrosine-protein kinase Lck IC50 = 28.0 nM 7.55 Inhibition of p56 Lck tyrosine kinase activity with 1 mM ATP and biotinylated lc... 15109663
Homo sapiens IC50 = 38.0 nM 7.42 Inhibition of alpha-CD3 mAb induced IL-2 production in human whole blood 12039591
Homo sapiens IC50 = 38.0 nM 7.42 Inhibition of anti-CD3 mAb induced inter leukein-2 production in human whole blo... 15109663
Proto-oncogene tyrosine-protein kinase Src IC50 = 155.0 nM 6.81 Inhibition of human src kinase. 12039591
Proto-oncogene tyrosine-protein kinase Src IC50 = 155.0 nM 6.81 Inhibition of Src protein tyrosine kinase activity with 1 mM ATP and biotinylate... 15109663
Angiopoietin-1 receptor IC50 = 2450.0 nM 5.61 Inhibition of human tie-2 kinase. 12039591
Angiopoietin-1 receptor IC50 = 2450.0 nM 5.61 Inhibition of tyrosine protein kinase receptor TIE-2 with 1 mM ATP and biotinyla... 15109663

Literature References

PubMed DOI Target Context # Activities
12039591 10.1016/s0960-894x(02)00196-8 Mus musculus 4
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
15109663 10.1016/j.bmcl.2004.02.101 Interleukin-2 1

Data from ChEMBL 36 via Core Engine