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Compound Detail

CHEMBL168661

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COc1cccc(-c2cn(C3CCN(CCN(C)CCO)CC3)c3ncnc(N)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168661
Phase Preclinical
Structure Type MOL
InChI Key FWVUUGWQEZWWHV-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
2.25
ALogP
8
HBA
2
HBD
92.7
PSA (Ų)
0.57
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 C23H32N6O2
MW 424.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

IC50 7 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.22 8.21 6.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.53 5.82 295.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.47 6.47 340.0 1
Tyrosine-protein kinase ABL
CHEMBL2111414
 IC50 6.44 6.44 360.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 6.0 nM 8.22 Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine... 11277536
Proto-oncogene tyrosine-protein kinase Src IC50 = 6.31 nM 8.2 Inhibition of c-Src 18722033
Epidermal growth factor receptor IC50 = 295.0 nM 6.53 Concentration required for inhibition of epidermal growth factor receptor (EGF-R... 11277536
Tyrosine-protein kinase Lck IC50 = 340.0 nM 6.47 Tested for inhibitory activity against Epidermal growth factor receptor 11277536
Tyrosine-protein kinase ABL IC50 = 360.0 nM 6.44 Concentration required for inhibition of v-Abl receptor by tyrosine kinase enzym... 11277536
Proto-oncogene tyrosine-protein kinase Src IC50 = 600.0 nM 6.22 Concentration required for inhibition of c-Src mediated phosphorylation of Fak i... 11277536
Epidermal growth factor receptor IC50 = 7800.0 nM 5.11 Inhibition of autophosphorylation of epidermal growth factor receptor (EGF-R) in... 11277536

Literature References

PubMed DOI Target Context # Activities
11277536 10.1016/s0960-894x(01)00080-4 Proto-oncogene tyrosine-protein kinase Src 2
11277536 10.1016/s0960-894x(01)00080-4 Epidermal growth factor receptor 2
11277536 10.1016/s0960-894x(01)00080-4 Tyrosine-protein kinase ABL 1
11277536 10.1016/s0960-894x(01)00080-4 Tyrosine-protein kinase Lck 1
18722033 10.1016/j.ejmech.2008.07.002 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine