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Compound Detail

CHEMBL1233882

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CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1233882
Phase Preclinical
Structure Type MOL
InChI Key GEZALMMCQYDFML-UHFFFAOYSA-N
16
Targets
27
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.20
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16N6
MW 304.36
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.19

Activity Summary

IC50 27 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.22 8.22 6.0 2
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 8.1 8.1 8.0 1
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 8.1 8.1 8.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.77 7.77 17.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.38 7.0267 42.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.37 7.37 43.0 2
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 7.06 7.06 88.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.85 6.85 140.0 2
Beta-secretase 1
CHEMBL4822
 IC50 6.66 6.66 220.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.62 6.62 240.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.62 6.62 240.0 2
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.62 6.62 240.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.51 6.51 310.0 1
Unchecked
CHEMBL612545
 IC50 6.51 5.985 310.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.21 6.21 610.0 2
TT
CHEMBL2366083
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 6.0 nM 8.22 Inhibition of PI3Kdelta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 6.0 nM 8.22 Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres... 18849971
Phosphatidylinositol 4-kinase beta IC50 = 8.0 nM 8.1 Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese... 18849971
DNA-dependent protein kinase catalytic subunit IC50 = 8.0 nM 8.1 Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 17.0 nM 7.77 Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 17.0 nM 7.77 Inhibition of PI3Kalpha (unknown origin) -
Tyrosine-protein kinase ABL1 IC50 = 42.0 nM 7.38 Inhibition of ABL1 at 1 uM after 60 mins by FRET assay in presence of 10 uM ATP 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 43.0 nM 7.37 Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 43.0 nM 7.37 Inhibition of PI3Kgamma (unknown origin) -
Tyrosine-protein kinase HCK IC50 = 88.0 nM 7.06 Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o... 18849971
Tyrosine-protein kinase HCK IC50 = 88.0 nM 7.06 Inhibition of HCK (unknown origin) -
Serine/threonine-protein kinase mTOR IC50 = 140.0 nM 6.85 Inhibition of mTOR (unknown origin) -
Tyrosine-protein kinase ABL1 IC50 = 140.0 nM 6.85 Inhibition of ABL (unknown origin) -
Tyrosine-protein kinase ABL1 IC50 = 140.0 nM 6.85 Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence... 18849971
Serine/threonine-protein kinase mTOR IC50 = 140.0 nM 6.85 Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ... 18849971
Beta-secretase 1 IC50 = 220.0 nM 6.66 Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-di... -
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
Proto-oncogene tyrosine-protein kinase Src IC50 = 240.0 nM 6.62 Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence... 18849971
Ephrin type-B receptor 4 IC50 = 240.0 nM 6.62 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 PI3Kbeta (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
18849971 10.1038/nchembio.117 Tyrosine-protein kinase ABL1 6
18849971 10.1038/nchembio.117 Unchecked 4
18849971 10.1038/nchembio.117 NON-PROTEIN TARGET 4
18849971 10.1038/nchembio.117 K562 4
18849971 10.1038/nchembio.117 RAC-alpha serine/threonine-protein kinase 4
18849971 10.1038/nchembio.117 Epidermal growth factor receptor 4
18849971 10.1038/nchembio.117 Vascular endothelial growth factor receptor 2 4
18849971 10.1038/nchembio.117 Proto-oncogene tyrosine-protein kinase receptor Ret 3
18849971 10.1038/nchembio.117 Proto-oncogene tyrosine-protein kinase Src 3
18849971 10.1038/nchembio.117 Tyrosine-protein kinase JAK2 3
18849971 10.1038/nchembio.117 Platelet-derived growth factor receptor alpha 3
18849971 10.1038/nchembio.117 Ribosomal protein S6 kinase beta-1 3
18849971 10.1038/nchembio.117 Mitogen-activated protein kinase; ERK1/ERK2 3
18849971 10.1038/nchembio.117 Tyrosine-protein kinase HCK 2
18849971 10.1038/nchembio.117 Tyrosine-protein kinase Lyn 2
18849971 10.1038/nchembio.117 Ephrin type-B receptor 4 2
18849971 10.1038/nchembio.117 Receptor-type tyrosine-protein kinase FLT3 2
18849971 10.1038/nchembio.117 Molecular identity unknown 2
18849971 10.1038/nchembio.117 Mast/stem cell growth factor receptor Kit 2
18849971 10.1038/nchembio.117 Hepatocyte growth factor receptor 2

Data from ChEMBL 36 via Core Engine