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Compound Detail

CHEMBL4218369

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CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218369
Phase Preclinical
Structure Type MOL
InChI Key CXISENKPXGMZEE-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
2.37
ALogP
11
HBA
1
HBD
105.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N11
MW 495.60
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -2.06

Activity Summary

IC50 7 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 6.42 6.42 380.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.16 6.16 700.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.14 6.14 730.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 6.05 6.05 900.0 1
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 5.7 5.7 2000.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.12 5.12 7600.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.08 5.08 8300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase receptor UFO IC50 = 380.0 nM 6.42 Inhibition of wild-type human partial length AXL (R497 to Y821 residues) express... 29466002
Receptor-type tyrosine-protein kinase FLT3 IC50 = 700.0 nM 6.16 Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expres... 29466002
Aurora kinase A IC50 = 730.0 nM 6.14 Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in... 29466002
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 900.0 nM 6.05 Inhibition of wild-type human partial length RET (E713 to D1014 residues) expres... 29466002
Tyrosine-protein kinase Mer IC50 = 2000.0 nM 5.7 Inhibition of wild-type human partial length MER (R557 to L884 residues) express... 29466002
Vascular endothelial growth factor receptor 2 IC50 = 7600.0 nM 5.12 Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) exp... 29466002
Proto-oncogene tyrosine-protein kinase Src IC50 = 8300.0 nM 5.08 Inhibition of wild-type human partial length SRC (L240 to L536 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