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Compound Detail

CHEMBL365727

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

Basic Information

ChEMBL ID CHEMBL365727
Phase Preclinical
Structure Type MOL
InChI Key PYUIBNGQBBAKFO-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
4.81
ALogP
7
HBA
4
HBD
117.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N5O4
MW 481.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.62

Activity Summary

IC50 9 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 8.52 7.7067 3.0 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.22 8.22 6.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.0 7.515 10.0 2
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 7.33 7.33 47.0 1
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 5.47 5.47 3400.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of FGF-stimulated human umbilical vein endothelial cell proliferation 16000000
Fibroblast growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of FGF-dependent human umbilical vein endothelial cell proliferation 16000000
Vascular endothelial growth factor receptor 2 IC50 = 6.0 nM 8.22 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR ... 16000000
Fibroblast growth factor receptor 1 IC50 = 10.0 nM 8.0 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 ... 16000000
Vascular endothelial growth factor receptor IC50 = 47.0 nM 7.33 Inhibition of VEGF-stimulated human umbilical vein endothelial cell proliferatio... 16000000
Fibroblast growth factor receptor 1 IC50 = 93.0 nM 7.03 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibrob... 16000000
Fibroblast growth factor receptor IC50 = 630.0 nM 6.2 Inhibition of human FGF receptor expressing ovarian carcinoma cell proliferation... 16000000
Platelet-derived growth factor receptor (PDGFr) IC50 = 3400.0 nM 5.47 Inhibition of PDGF-dependent rat glioma cell proliferation 16000000
Platelet-derived growth factor receptor beta IC50 = 11000.0 nM 4.96 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