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Compound Detail

CHEMBL188087

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CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188087
Phase Preclinical
Structure Type MOL
InChI Key KZMWAICISUWYLE-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
3.50
ALogP
8
HBA
3
HBD
103.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N7O3
MW 507.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.21

Activity Summary

IC50 10 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 8.44 7.1933 3.6 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.68 7.68 21.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.29 7.29 51.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 6.06 6.06 880.0 1
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 5.12 5.12 7500.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 4.85 4.85 14000.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor IC50 = 3.6 nM 8.44 Inhibition of FGF-stimulated human umbilical vein endothelial cell proliferation 16000000
Fibroblast growth factor receptor IC50 = 15.0 nM 7.82 Inhibition of FGF-dependent human umbilical vein endothelial cell proliferation 16000000
Fibroblast growth factor receptor 1 IC50 = 21.0 nM 7.68 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibrob... 16000000
Fibroblast growth factor receptor 1 IC50 = 21.0 nM 7.68 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 ... 16000000
Vascular endothelial growth factor receptor 2 IC50 = 51.0 nM 7.29 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR ... 16000000
Vascular endothelial growth factor receptor IC50 = 880.0 nM 6.06 Inhibition of VEGF-stimulated human umbilical vein endothelial cell proliferatio... 16000000
Fibroblast growth factor receptor IC50 = 4800.0 nM 5.32 Inhibition of human FGF receptor expressing ovarian carcinoma cell proliferation... 16000000
Platelet-derived growth factor receptor (PDGFr) IC50 = 7500.0 nM 5.12 Inhibition of PDGF-dependent rat glioma cell proliferation 16000000
Proto-oncogene tyrosine-protein kinase Src IC50 = 14000.0 nM 4.85 Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src ... 16000000
Platelet-derived growth factor receptor beta IC50 = 30000.0 nM 4.52 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