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Compound Detail

CHEMBL189995

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COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189995
Phase Preclinical
Structure Type MOL
InChI Key ABQSJCCISLWTEW-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

535.7
MW (Da)
4.28
ALogP
8
HBA
3
HBD
103.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41N7O3
MW 535.69
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.09

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 9.0 8.0667 1.0 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.3 8.3 5.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.3 7.96 5.0 2
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.14 7.14 73.0 1
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 5.75 5.75 1800.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 5.04 5.04 9100.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of FGF-stimulated human umbilical vein endothelial cell proliferation 16000000
Fibroblast growth factor receptor IC50 = 1.9 nM 8.72 Inhibition of FGF-dependent human umbilical vein endothelial cell proliferation 16000000
Fibroblast growth factor receptor 1 IC50 = 5.0 nM 8.3 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 ... 16000000
Vascular endothelial growth factor receptor 2 IC50 = 5.0 nM 8.3 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR ... 16000000
Fibroblast growth factor receptor 1 IC50 = 24.0 nM 7.62 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibrob... 16000000
Vascular endothelial growth factor receptor IC50 = 73.0 nM 7.14 Inhibition of VEGF-stimulated human umbilical vein endothelial cell proliferatio... 16000000
Fibroblast growth factor receptor IC50 = 330.0 nM 6.48 Inhibition of human FGF receptor expressing ovarian carcinoma cell proliferation... 16000000
Platelet-derived growth factor receptor (PDGFr) IC50 = 1800.0 nM 5.75 Inhibition of PDGF-dependent rat glioma cell proliferation 16000000
Proto-oncogene tyrosine-protein kinase Src IC50 = 9100.0 nM 5.04 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src ... 16000000
Platelet-derived growth factor receptor beta IC50 = 16000.0 nM 4.8 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 3
16000000 10.1021/jm0500931 Fibroblast growth factor receptor 1 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 Vascular endothelial growth factor receptor 1
16000000 10.1021/jm0500931 Platelet-derived growth factor receptor (PDGFr) 1

Data from ChEMBL 36 via Core Engine