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Compound Detail

CHEMBL191265

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COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191265
Phase Preclinical
Structure Type MOL
InChI Key NLUPPEQIXOCYEE-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
2.95
ALogP
8
HBA
2
HBD
88.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N6O2
MW 436.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

IC50 7 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.36 7.22 44.0 2
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 6.82 6.005 150.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.75 6.75 180.0 1
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 5.04 5.04 9100.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 44.0 nM 7.36 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibrob... 16000000
Fibroblast growth factor receptor 1 IC50 = 83.0 nM 7.08 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 ... 16000000
Fibroblast growth factor receptor IC50 = 150.0 nM 6.82 Inhibition of FGF-dependent human umbilical vein endothelial cell proliferation 16000000
Vascular endothelial growth factor receptor 2 IC50 = 180.0 nM 6.75 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR ... 16000000
Fibroblast growth factor receptor IC50 = 6400.0 nM 5.19 Inhibition of human FGF receptor expressing ovarian carcinoma cell proliferation... 16000000
Platelet-derived growth factor receptor (PDGFr) IC50 = 9100.0 nM 5.04 Inhibition of PDGF-dependent rat glioma cell proliferation 16000000
Platelet-derived growth factor receptor beta IC50 = 50000.0 nM 4.3 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by mouse platel... 16000000

Literature References

PubMed DOI Target Context # Activities
16000000 10.1021/jm0500931 Fibroblast growth factor receptor 1 2
16000000 10.1021/jm0500931 Fibroblast growth factor receptor 2
16000000 10.1021/jm0500931 Vascular endothelial growth factor receptor 2 1
16000000 10.1021/jm0500931 Platelet-derived growth factor receptor beta 1
16000000 10.1021/jm0500931 Proto-oncogene tyrosine-protein kinase Src 1
16000000 10.1021/jm0500931 Platelet-derived growth factor receptor (PDGFr) 1

Data from ChEMBL 36 via Core Engine