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Compound Detail

CHEMBL173453

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Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CNCCO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173453
Phase Preclinical
Structure Type MOL
InChI Key WGNQPAWFLWLKBL-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.75
ALogP
6
HBA
3
HBD
89.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O
MW 359.43
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.82

Activity Summary

IC50 8 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 7.0533 31.6 3
Tyrosine-protein kinase ABL
CHEMBL2111414
 IC50 6.0 6.0 1000.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.85 5.85 1400.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 5.37 5.37 4300.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 4.08 4.08 82500.0 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 = 700.0 nM 6.16 Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact... 10853665
Tyrosine-protein kinase ABL IC50 = 1000.0 nM 6.0 Tested in vitro for inhibition of non-receptor tyrosine kinase v-Abl 10853665
Epidermal growth factor receptor IC50 = 1400.0 nM 5.85 Tested in vitro for inhibition of EGF-receptor tyrosine kinase 10853665
Tyrosine-protein kinase CSK IC50 = 4300.0 nM 5.37 Tested for inhibition of protein tyrosine kinase Csk phosphorylation in intact c... 10853665
Cyclin-dependent kinase 1 IC50 = 82500.0 nM 4.08 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