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Compound Detail

CHEMBL172973

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COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172973
Phase Preclinical
Structure Type MOL
InChI Key JSPJGKUIWGWCRE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.68
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N4O
MW 316.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.92

Activity Summary

IC50 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.3 6.6933 50.1 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.3 7.3 50.0 1
Tyrosine-protein kinase ABL
CHEMBL2111414
 IC50 7.22 7.22 60.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.3 6.3 500.0 1
Platelet-derived growth factor receptor
CHEMBL2096980
 IC50 5.6 5.6 2500.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 50.0 nM 7.3 Tested for inhibition of protein tyrosine kinase c-Src phosphorylation 10853665
Proto-oncogene tyrosine-protein kinase Src IC50 = 50.12 nM 7.3 Inhibition of c-Src 18722033
Proto-oncogene tyrosine-protein kinase Src IC50 = 50.12 nM 7.3 Inhibition of c-Src kinase (unknown origin) -
Tyrosine-protein kinase ABL IC50 = 60.0 nM 7.22 Tested in vitro for inhibition of non-receptor tyrosine kinase v-Abl 10853665
Epidermal growth factor receptor IC50 = 500.0 nM 6.3 Tested in vitro for inhibition of EGF-receptor tyrosine kinase 10853665
Platelet-derived growth factor receptor IC50 = 2500.0 nM 5.6 Inhibition of PDGF-receptor kinase 10853665
Proto-oncogene tyrosine-protein kinase Src IC50 = 3300.0 nM 5.48 Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact... 10853665
Cyclin-dependent kinase 1 IC50 = 43000.0 nM 4.37 Tested in vitro for inhibition of serine/threonine kinase Cdc2 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
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