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Compound Detail

CHEMBL50647

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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(=O)O)cc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50647
Phase Preclinical
Structure Type MOL
InChI Key AMKNQROTNAOJQE-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

455.3
MW (Da)
4.67
ALogP
6
HBA
2
HBD
97.1
PSA (Ų)
0.45
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 C22H16Cl2N4O3
MW 455.30
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.84

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 8.0 8.0 10.0 2
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 7.21 7.21 61.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.21 7.21 61.0 1
Platelet-derived growth factor receptor
CHEMBL2096980
 IC50 7.16 7.16 70.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 7.14 7.14 72.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 10.0 nM 8.0 Inhibition of avian c-Src tyrosine kinase 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 10.0 nM 8.0 Inhibition of chicken c-Src tyrosine kinase 9599227
Fibroblast growth factor receptor 1 IC50 = 61.0 nM 7.21 Inhibitory concentration evaluated against fibroblast growth factor receptor 1. 9703473
Fibroblast growth factor receptor IC50 = 61.0 nM 7.21 Inhibitory concentration of compound against human fibroblast growth factor rece... 9599227
Platelet-derived growth factor receptor IC50 = 70.0 nM 7.16 Inhibitory concentration of compound against mouse Platelet-derived growth facto... 9599227
Platelet-derived growth factor receptor beta IC50 = 72.0 nM 7.14 Inhibitory concentration was evaluated against Platelet-derived growth factor re... 9703473
Epidermal growth factor receptor IC50 = 220.0 nM 6.66 Inhibitory concentration was evaluated against epidermal growth factor receptor ... 9703473

Literature References

PubMed DOI Target Context # Activities
17964795 10.1016/j.bmc.2007.10.024 Unchecked 2
9703473 10.1021/jm9802259 Platelet-derived growth factor receptor beta 1
9703473 10.1021/jm9802259 Fibroblast growth factor receptor 1 1
9703473 10.1021/jm9802259 Proto-oncogene tyrosine-protein kinase Src 1
9703473 10.1021/jm9802259 Epidermal growth factor receptor 1
9599227 10.1021/jm970634p Platelet-derived growth factor receptor 1
9599227 10.1021/jm970634p Fibroblast growth factor receptor 1
9599227 10.1021/jm970634p Proto-oncogene tyrosine-protein kinase Src 1
9599227 10.1021/jm970634p Epidermal growth factor receptor 1
17964795 10.1016/j.bmc.2007.10.024 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine