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Compound Detail

CHEMBL169757

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Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169757
Phase Preclinical
Structure Type MOL
InChI Key AFVGAHBUCVDPPI-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
3.67
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N4
MW 286.34
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.88

Activity Summary

IC50 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL
CHEMBL2111414
 IC50 7.7 7.7 20.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.0 6.4867 100.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.0 7.0 100.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.3 5.91 500.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.3 6.3 500.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL IC50 = 20.0 nM 7.7 Tested in vitro for inhibition of non-receptor tyrosine kinase v-Abl 10853665
Proto-oncogene tyrosine-protein kinase Src IC50 = 100.0 nM 7.0 Inhibition of p60 c-Src tyrosine kinase enzyme 11277535
Proto-oncogene tyrosine-protein kinase Src IC50 = 100.0 nM 7.0 Tested for inhibition of protein tyrosine kinase c-Src phosphorylation 10853665
Proto-oncogene tyrosine-protein kinase Src IC50 = 100.0 nM 7.0 Inhibition of c-Src 18722033
Proto-oncogene tyrosine-protein kinase Src IC50 = 100.0 nM 7.0 Inhibition of c-Src kinase (unknown origin) -
Epidermal growth factor receptor IC50 = 500.0 nM 6.3 Tested in vitro for inhibition of EGF-receptor tyrosine kinase 10853665
Vascular endothelial growth factor receptor 2 IC50 = 500.0 nM 6.3 Tested in vitro for inhibition of KDR-receptor tyrosine kinase 10853665
Epidermal growth factor receptor IC50 = 3000.0 nM 5.52 Tested for inhibition of EGF-receptor tyrosine kinase in intact cells 10853665
Proto-oncogene tyrosine-protein kinase Src IC50 = 3500.0 nM 5.46 Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact... 10853665
Cyclin-dependent kinase 1 IC50 = 54000.0 nM 4.27 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
11277535 10.1016/s0960-894x(01)00079-8 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