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Compound Detail

CHEMBL189691

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COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189691
Phase Preclinical
Structure Type MOL
InChI Key LUPSYDSJDYGOGY-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

563.8
MW (Da)
5.06
ALogP
8
HBA
3
HBD
103.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H45N7O3
MW 563.75
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 8.52 7.645 3.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.1 8.1 8.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.0 7.58 10.0 2
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 6.01 6.01 980.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 5.21 5.21 6100.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 4.57 4.57 27000.0 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-dependent human umbilical vein endothelial cell proliferation 16000000
Vascular endothelial growth factor receptor 2 IC50 = 8.0 nM 8.1 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
Fibroblast growth factor receptor 1 IC50 = 70.0 nM 7.16 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibrob... 16000000
Fibroblast growth factor receptor IC50 = 170.0 nM 6.77 Inhibition of human FGF receptor expressing ovarian carcinoma cell proliferation... 16000000
Platelet-derived growth factor receptor (PDGFr) IC50 = 980.0 nM 6.01 Inhibition of PDGF-dependent rat glioma cell proliferation 16000000
Proto-oncogene tyrosine-protein kinase Src IC50 = 6100.0 nM 5.21 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src ... 16000000
Platelet-derived growth factor receptor beta IC50 = 27000.0 nM 4.57 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