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Compound Detail

CHEMBL3753341

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CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753341
Phase Preclinical
Structure Type MOL
InChI Key UEJXELMBDCXXAQ-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.52
ALogP
7
HBA
1
HBD
95.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N6O
MW 284.32
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.11

Activity Summary

IC50 17 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.85 8.3386 1.4 7
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 IC50 7.64 7.64 23.0 1
Unchecked
CHEMBL612545
 IC50 7.41 7.41 39.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 7.19 7.19 65.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 7.14 7.14 72.0 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
 IC50 7.09 7.09 82.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.02 7.02 96.0 1
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 6.86 6.86 137.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 6.85 6.85 142.0 1
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 IC50 6.51 6.51 311.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.7 5.7 2000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.4 nM 8.85 Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P... 26652860
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2.0 nM 8.7 Inhibition of human Ret S891A mutant by radiometric assay in presence of [gamma-... 26652860
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 3.0 nM 8.52 Inhibition of human Ret Y791F mutant by radiometric assay in presence of [gamma-... 26652860
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 4.0 nM 8.4 Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-... 26652860
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 6.0 nM 8.22 Inhibition of human Ret M918T mutant by radiometric assay in presence of [gamma-... 26652860
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 10.0 nM 8.0 Inhibition of human Ret G691S mutant by radiometric assay in presence of [gamma-... 26652860
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 21.0 nM 7.68 Inhibition of human Ret V804L mutant by radiometric assay in presence of [gamma-... 26652860
Ribosomal protein S6 kinase beta-1 IC50 = 23.0 nM 7.64 Inhibition of recombinant human p70S6K by radiometric assay in presence of [gamm... 26652860
Unchecked IC50 = 39.0 nM 7.41 Inhibition of recombinant human PKA by radiometric assay in presence of [gamma-3... 26652860
Tyrosine-protein kinase Fgr IC50 = 65.0 nM 7.19 Inhibition of recombinant human FGR by radiometric assay in presence of [gamma-3... 26652860
Vascular endothelial growth factor receptor 3 IC50 = 72.0 nM 7.14 Inhibition of recombinant human FLT4 by radiometric assay in presence of [gamma-... 26652860
Dual specificity mitogen-activated protein kinase kinase 2 IC50 = 82.0 nM 7.09 Inhibition of recombinant human MEK2 by radiometric assay in presence of [gamma-... 26652860
Vascular endothelial growth factor receptor 2 IC50 = 96.0 nM 7.02 Inhibition of recombinant human VGFR2 by radiometric assay in presence of [gamma... 26652860
Tyrosine-protein kinase HCK IC50 = 137.0 nM 6.86 Inhibition of recombinant human HCK by radiometric assay in presence of [gamma-3... 26652860
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 142.0 nM 6.85 Inhibition of recombinant human MEK1 by radiometric assay in presence of [gamma-... 26652860
Ribosomal protein S6 kinase alpha-1 IC50 = 311.0 nM 6.51 Inhibition of recombinant human RSK1 by radiometric assay in presence of [gamma-... 26652860
Cytochrome P450 1A2 IC50 = 2000.0 nM 5.7 Inhibition of CYP1A2 (unknown origin) 26652860

Literature References

PubMed DOI Target Context # Activities
26652860 10.1021/acs.jmedchem.5b01522 Proto-oncogene tyrosine-protein kinase receptor Ret 27
26652860 10.1021/acs.jmedchem.5b01522 Unchecked 12
26652860 10.1021/acs.jmedchem.5b01522 TT 5
26652860 10.1021/acs.jmedchem.5b01522 ADMET 3
26652860 10.1021/acs.jmedchem.5b01522 Vascular endothelial growth factor receptor 2 3
26652860 10.1021/acs.jmedchem.5b01522 Ribosomal protein S6 kinase beta-1 3
26652860 10.1021/acs.jmedchem.5b01522 Vascular endothelial growth factor receptor 3 2
26652860 10.1021/acs.jmedchem.5b01522 Dual specificity mitogen-activated protein kinase kinase 2 2
26652860 10.1021/acs.jmedchem.5b01522 Tyrosine-protein kinase Fgr 2
26652860 10.1021/acs.jmedchem.5b01522 Dual specificity mitogen-activated protein kinase kinase 1 2
26652860 10.1021/acs.jmedchem.5b01522 Tyrosine-protein kinase HCK 2
26652860 10.1021/acs.jmedchem.5b01522 Ribosomal protein S6 kinase alpha-1 2
26652860 10.1021/acs.jmedchem.5b01522 Cytochrome P450 3A4 1
26652860 10.1021/acs.jmedchem.5b01522 Cytochrome P450 1A2 1
26652860 10.1021/acs.jmedchem.5b01522 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26652860 10.1021/acs.jmedchem.5b01522 Cytochrome P450 2D6 1
26652860 10.1021/acs.jmedchem.5b01522 Cytochrome P450 2C19 1
26652860 10.1021/acs.jmedchem.5b01522 Liver microsome 1
26652860 10.1021/acs.jmedchem.5b01522 BaF3 1
26652860 10.1021/acs.jmedchem.5b01522 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine