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Compound Detail

CHEMBL189059

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COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189059
Phase Preclinical
Structure Type MOL
InChI Key VYWXBPWMVHMUQW-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

536.7
MW (Da)
3.68
ALogP
9
HBA
3
HBD
116.8
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 C28H40N8O3
MW 536.68
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.06

Activity Summary

IC50 10 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 8.22 7.0367 6.0 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.96 7.84 11.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.68 7.68 21.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 6.66 6.66 220.0 1
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 5.1 5.1 7900.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 4.58 4.58 26000.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor IC50 = 6.0 nM 8.22 Inhibition of FGF-stimulated human umbilical vein endothelial cell proliferation 16000000
Fibroblast growth factor receptor 1 IC50 = 11.0 nM 7.96 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 ... 16000000
Fibroblast growth factor receptor 1 IC50 = 19.0 nM 7.72 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibrob... 16000000
Vascular endothelial growth factor receptor 2 IC50 = 21.0 nM 7.68 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR ... 16000000
Fibroblast growth factor receptor IC50 = 28.0 nM 7.55 Inhibition of FGF-dependent human umbilical vein endothelial cell proliferation 16000000
Vascular endothelial growth factor receptor IC50 = 220.0 nM 6.66 Inhibition of VEGF-stimulated human umbilical vein endothelial cell proliferatio... 16000000
Fibroblast growth factor receptor IC50 = 4600.0 nM 5.34 Inhibition of human FGF receptor expressing ovarian carcinoma cell proliferation... 16000000
Platelet-derived growth factor receptor (PDGFr) IC50 = 7900.0 nM 5.1 Inhibition of PDGF-dependent rat glioma cell proliferation 16000000
Proto-oncogene tyrosine-protein kinase Src IC50 = 26000.0 nM 4.58 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src ... 16000000
Platelet-derived growth factor receptor beta IC50 = 31000.0 nM 4.51 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