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Compound Detail

CHEMBL1241578

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CC(C)n1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241578
Phase Preclinical
Structure Type MOL
InChI Key ZLMVXCGWUJXFNP-UHFFFAOYSA-N
15
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.2
MW (Da)
3.12
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.74
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 C14H14BrN5O
MW 348.20
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.69

Activity Summary

IC50 18 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.0 8.34 1.0 2
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 8.4 8.4 4.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.3 7.5267 5.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.0 8.0 10.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 7.77 7.77 17.0 1
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 7.77 7.77 17.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.57 7.57 27.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.34 7.34 46.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.26 7.26 55.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.0 7.0 100.0 1
Beta-secretase 1
CHEMBL4822
 IC50 6.76 6.76 175.0 1
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.66 6.66 220.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.62 6.62 240.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.26 6.26 550.0 1
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 1.0 nM 9.0 Inhibition of ABL1 at 1 uM after 60 mins by FRET assay in presence of 10 uM ATP 18849971
Tyrosine-protein kinase HCK IC50 = 4.0 nM 8.4 Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o... 18849971
Serine/threonine-protein kinase mTOR IC50 = 5.0 nM 8.3 Inhibition of mTOR (unknown origin) 32416459
Proto-oncogene tyrosine-protein kinase Src IC50 = 10.0 nM 8.0 Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence... 18849971
DNA-dependent protein kinase catalytic subunit IC50 = 17.0 nM 7.77 Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A... 18849971
Phosphatidylinositol 4-kinase beta IC50 = 17.0 nM 7.77 Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese... 18849971
Tyrosine-protein kinase ABL1 IC50 = 21.0 nM 7.68 Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 27.0 nM 7.57 Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 46.0 nM 7.34 Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres... 18849971
Vascular endothelial growth factor receptor 2 IC50 = 55.0 nM 7.26 Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc... 18849971
Serine/threonine-protein kinase mTOR IC50 = 72.0 nM 7.14 Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ... 18849971
Serine/threonine-protein kinase mTOR IC50 = 72.0 nM 7.14 Inhibition of recombinant mTOR (unknown origin) using 4EBP1 as substrate in pres... 32966896
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 100.0 nM 7.0 Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres... 18849971
Beta-secretase 1 IC50 = 175.0 nM 6.76 Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-di... -
Ephrin type-B receptor 4 IC50 = 220.0 nM 6.66 Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 240.0 nM 6.62 Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese... 18849971
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ... 18849971
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa... 18849971

Literature References

PubMed DOI Target Context # Activities
18849971 10.1038/nchembio.117 Tyrosine-protein kinase ABL1 6
18849971 10.1038/nchembio.117 Epidermal growth factor receptor 4
18849971 10.1038/nchembio.117 Proto-oncogene tyrosine-protein kinase receptor Ret 3
18849971 10.1038/nchembio.117 Platelet-derived growth factor receptor alpha 3
18849971 10.1038/nchembio.117 Tyrosine-protein kinase JAK2 3
18849971 10.1038/nchembio.117 Proto-oncogene tyrosine-protein kinase Src 3
18849971 10.1038/nchembio.117 Vascular endothelial growth factor receptor 2 2
18849971 10.1038/nchembio.117 Serine/threonine-protein kinase B-raf 2
18849971 10.1038/nchembio.117 Fibroblast growth factor receptor 3 2
18849971 10.1038/nchembio.117 Protein kinase C beta type 2
18849971 10.1038/nchembio.117 Receptor-type tyrosine-protein kinase FLT3 2
18849971 10.1038/nchembio.117 Tyrosine-protein kinase Lyn 2
18849971 10.1038/nchembio.117 Hepatocyte growth factor receptor 2
18849971 10.1038/nchembio.117 Ephrin type-B receptor 4 2
18849971 10.1038/nchembio.117 Mast/stem cell growth factor receptor Kit 2
18849971 10.1038/nchembio.117 Tyrosine-protein kinase HCK 2
18849971 10.1038/nchembio.117 Tyrosine-protein kinase ABL2 1
18849971 10.1038/nchembio.117 Unchecked 1
18849971 10.1038/nchembio.117 Serine/threonine-protein kinase mTOR 1
32416459 10.1016/j.ejmech.2020.112391 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine