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Compound Detail

CHEMBL105436

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COc1cccc(-c2cn(-c3ccc(CCN(C)CCO)cc3)c3ncnc(N)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105436
Phase Preclinical
Structure Type MOL
InChI Key DYVPNYHYZSMFSR-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.14
ALogP
7
HBA
2
HBD
89.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O2
MW 417.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.92

Activity Summary

IC50 9 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.52 7.52 30.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.5 7.125 31.6 4
Epidermal growth factor receptor
CHEMBL203
 IC50 6.52 5.76 300.0 2
Platelet-derived growth factor receptor
CHEMBL2096980
 IC50 6.52 6.52 300.0 1
Tyrosine-protein kinase ABL
CHEMBL2111414
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 30.0 nM 7.52 Tested for inhibition of protein tyrosine kinase c-Src phosphorylation 10853665
Proto-oncogene tyrosine-protein kinase Src IC50 = 31.62 nM 7.5 Inhibition of c-Src 18722033
Proto-oncogene tyrosine-protein kinase Src IC50 = 31.62 nM 7.5 Inhibition of c-Src kinase (unknown origin) -
Proto-oncogene tyrosine-protein kinase Src IC50 = 160.0 nM 6.8 In vitro inhibition of Src protein tyrosine kinase using the Scintillation proxi... 12941334
Proto-oncogene tyrosine-protein kinase Src IC50 = 200.0 nM 6.7 Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact... 10853665
Epidermal growth factor receptor IC50 = 300.0 nM 6.52 Tested in vitro for inhibition of EGF-receptor tyrosine kinase 10853665
Tyrosine-protein kinase ABL IC50 = 300.0 nM 6.52 Tested in vitro for inhibition of non-receptor tyrosine kinase v-Abl 10853665
Platelet-derived growth factor receptor IC50 = 300.0 nM 6.52 Inhibition of PDGF-receptor kinase 10853665
Epidermal growth factor receptor IC50 = 10000.0 nM 5.0 Tested for inhibition of EGF-receptor tyrosine kinase in intact cells 10853665

Literature References

PubMed DOI Target Context # Activities
10853665 10.1016/s0960-894x(00)00131-1 Proto-oncogene tyrosine-protein kinase Src 2
10853665 10.1016/s0960-894x(00)00131-1 Epidermal growth factor receptor 2
12941334 10.1016/s0960-894x(03)00647-4 Proto-oncogene tyrosine-protein kinase Src 1
10853665 10.1016/s0960-894x(00)00131-1 Vascular endothelial growth factor receptor 2 1
10853665 10.1016/s0960-894x(00)00131-1 Tyrosine-protein kinase ABL 1
10853665 10.1016/s0960-894x(00)00131-1 Cyclin-dependent kinase 1 1
10853665 10.1016/s0960-894x(00)00131-1 Tyrosine-protein kinase CSK 1
10853665 10.1016/s0960-894x(00)00131-1 Platelet-derived growth factor receptor 1
18722033 10.1016/j.ejmech.2008.07.002 Proto-oncogene tyrosine-protein kinase Src 1
- 10.1007/s00044-012-0308-3 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine