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Compound Detail

CHEMBL135889

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

Basic Information

ChEMBL ID CHEMBL135889
Phase Preclinical
Structure Type MOL
InChI Key FEFTTWZZDJMATO-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.19
ALogP
6
HBA
3
HBD
114.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5O4
MW 437.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 11.0 9.1833 0.0 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.6 7.6 25.0 1
C6
CHEMBL614657
 IC50 6.19 6.19 650.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.42 5.42 3800.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 5.33 5.33 4700.0 1
Ovarian cancer cell line
CHEMBL613895
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 0.01 nM 11.0 Inhibition of microcapillary growth in HUVEC cells 11063616
HUVEC IC50 = 4.0 nM 8.4 Inhibition of in vitro cell Human umbilical vein endothelial (HUVEC) cell prolif... 11063616
HUVEC IC50 = 7.0 nM 8.15 Inhibition of Matrigel invasion assay in HUVEC cells 11063616
Fibroblast growth factor receptor 1 IC50 = 25.0 nM 7.6 Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer... 11063616
C6 IC50 = 650.0 nM 6.19 Inhibition of PDGF-dependent rat glioma C6 cell proliferation 11063616
Proto-oncogene tyrosine-protein kinase Src IC50 = 3800.0 nM 5.42 Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer... 11063616
Platelet-derived growth factor receptor beta IC50 = 4700.0 nM 5.33 Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer... 11063616
Ovarian cancer cell line IC50 = 12000.0 nM 4.92 Inhibition of human ovarian carcinoma (A90) FGF-R overexpressing cell proliferat... 11063616

Literature References

PubMed DOI Target Context # Activities
11063616 10.1021/jm000161d Mus musculus 8
11063616 10.1021/jm000161d HUVEC 3
11063616 10.1021/jm000161d M5076 3
11063616 10.1021/jm000161d Fibroblast growth factor receptor 1 1
11063616 10.1021/jm000161d Platelet-derived growth factor receptor beta 1
11063616 10.1021/jm000161d Proto-oncogene tyrosine-protein kinase Src 1
11063616 10.1021/jm000161d C6 1
11063616 10.1021/jm000161d Ovarian cancer cell line 1
11063616 10.1021/jm000161d Lewis lung carcinoma cell line 1

Data from ChEMBL 36 via Core Engine