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Compound Detail

CHEMBL299763

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

Basic Information

ChEMBL ID CHEMBL299763
Phase Preclinical
Structure Type MOL
InChI Key NHJSWORVNIOXIT-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
3.21
ALogP
7
HBA
3
HBD
124.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O3
MW 396.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.61

Activity Summary

IC50 12 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.32 6.92 48.0 3
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 7.22 7.22 60.0 3
HUVEC
CHEMBL613979
 IC50 7.0 6.4 100.0 3
Ovarian cancer cell line
CHEMBL613895
 IC50 4.82 4.82 15000.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.3 4.3 50000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 48.0 nM 7.32 Ability to prevent phosphorylation of human fibroblast growth factor receptor 1 11384237
Fibroblast growth factor receptor IC50 = 60.0 nM 7.22 Inhibition of Fibroblast growth factor receptor (FGFr) tyrosine kinase 9240345
Fibroblast growth factor receptor 1 IC50 = 60.0 nM 7.22 Inhibition of the fibroblast growth factor receptor (FGFR1) -
Fibroblast growth factor receptor IC50 = 60.0 nM 7.22 Inhibitory concentration of compound against human fibroblast growth factor rece... 9599227
Fibroblast growth factor receptor IC50 = 60.0 nM 7.22 Inhibition of Fibroblast growth factor receptor 15780636
HUVEC IC50 = 100.0 nM 7.0 Inhibition of microcapillary growth in HUVEC cells 11063616
HUVEC IC50 = 580.0 nM 6.24 Inhibition of in vitro cell Human umbilical vein endothelial (HUVEC) cell prolif... 11063616
Fibroblast growth factor receptor 1 IC50 = 600.0 nM 6.22 Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer... 11063616
HUVEC IC50 = 1100.0 nM 5.96 Inhibition of Matrigel invasion assay in HUVEC cells 11063616
Ovarian cancer cell line IC50 = 15000.0 nM 4.82 Inhibition of human ovarian carcinoma (A90) FGF-R overexpressing cell proliferat... 11063616
Epidermal growth factor receptor IC50 = 50000.0 nM 4.3 Inhibition of Epidermal growth factor receptor -
Epidermal growth factor receptor IC50 = 50000.0 nM 4.3 Inhibition of human epidermal growth factor receptor 9599227

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 HEK-293T 608
- 10.6019/CHEMBL5303300 Fibroblast 608
- 10.6019/CHEMBL5303300 U2OS 608
- 10.6019/CHEMBL5303304 U2OS 17
- 10.6019/CHEMBL5303304 HEK-293T 16
- 10.6019/CHEMBL5303304 Fibroblast 12
11063616 10.1021/jm000161d HUVEC 3
- 10.6019/CHEMBL5308504 Peregrin 2
17964795 10.1016/j.bmc.2007.10.024 Unchecked 2
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 2
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 2
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 2
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 2
9240345 10.1021/jm970367n Platelet-derived growth factor receptor (PDGFr) 2
- 10.6019/CHEMBL5308504 Aurora kinase A 2
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 2
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 2
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 2
- 10.6019/CHEMBL5308504 Transcription intermediary factor 1-alpha 2
11063616 10.1021/jm000161d C6 1

Data from ChEMBL 36 via Core Engine