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Compound Detail

CHEMBL4209569

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CNc1ncc2c(-c3ccc(OC)cc3)nn(CC3OCCO3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209569
Phase Preclinical
Structure Type MOL
InChI Key HCOCLLJWSDTXOM-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
1.92
ALogP
8
HBA
1
HBD
83.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O3
MW 341.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.09

Activity Summary

IC50 7 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.6 6.6 250.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.25 6.25 560.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 5.92 5.92 1200.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 5.89 5.89 1300.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.14 5.14 7200.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.12 5.12 7500.0 1
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 250.0 nM 6.6 Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expres... 29466002
Aurora kinase A IC50 = 560.0 nM 6.25 Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in... 29466002
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1200.0 nM 5.92 Inhibition of wild-type human partial length RET (E713 to D1014 residues) expres... 29466002
Tyrosine-protein kinase receptor UFO IC50 = 1300.0 nM 5.89 Inhibition of wild-type human partial length AXL (R497 to Y821 residues) express... 29466002
Proto-oncogene tyrosine-protein kinase Src IC50 = 7200.0 nM 5.14 Inhibition of wild-type human partial length SRC (L240 to L536 residues) express... 29466002
Vascular endothelial growth factor receptor 2 IC50 = 7500.0 nM 5.12 Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) exp... 29466002
Tyrosine-protein kinase Mer IC50 = 8700.0 nM 5.06 Inhibition of wild-type human partial length MER (R557 to L884 residues) express... 29466002

Literature References

PubMed DOI Target Context # Activities
29466002 10.1021/acs.jmedchem.7b01605 Tyrosine-protein kinase receptor TYRO3 1
29466002 10.1021/acs.jmedchem.7b01605 Proto-oncogene tyrosine-protein kinase receptor Ret 1
29466002 10.1021/acs.jmedchem.7b01605 Serine/threonine-protein kinase mTOR 1
29466002 10.1021/acs.jmedchem.7b01605 Vascular endothelial growth factor receptor 2 1
29466002 10.1021/acs.jmedchem.7b01605 Receptor-type tyrosine-protein kinase FLT3 1
29466002 10.1021/acs.jmedchem.7b01605 Proto-oncogene tyrosine-protein kinase Src 1
29466002 10.1021/acs.jmedchem.7b01605 Hepatocyte growth factor receptor 1
29466002 10.1021/acs.jmedchem.7b01605 Tyrosine-protein kinase Mer 1
29466002 10.1021/acs.jmedchem.7b01605 Mast/stem cell growth factor receptor Kit 1
29466002 10.1021/acs.jmedchem.7b01605 Tyrosine-protein kinase receptor UFO 1
29466002 10.1021/acs.jmedchem.7b01605 Aurora kinase A 1
29466002 10.1021/acs.jmedchem.7b01605 RAC-alpha serine/threonine-protein kinase 1
29466002 10.1021/acs.jmedchem.7b01605 Unchecked 1

Data from ChEMBL 36 via Core Engine