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Compound Detail

CHEMBL48172

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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CCOCC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48172
Phase Preclinical
Structure Type MOL
InChI Key CSLJSOAIJCEXMF-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
3.44
ALogP
7
HBA
1
HBD
72.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23Cl2N5O2
MW 448.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.35

Activity Summary

IC50 9 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.28 6.28 530.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 6.28 6.28 530.0 2
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 5.9 5.9 1260.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.85 5.85 1400.0 2
Platelet-derived growth factor receptor
CHEMBL2096980
 IC50 5.2 5.2 6300.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 5.17 5.17 6800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 530.0 nM 6.28 Inhibition of avian c-Src tyrosine kinase 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 530.0 nM 6.28 Inhibitory activity against avian c-Src tyrosine kinase was determined. 10956222
Proto-oncogene tyrosine-protein kinase Src IC50 = 530.0 nM 6.28 Inhibition of chicken c-Src tyrosine kinase 9599227
Fibroblast growth factor receptor IC50 = 1260.0 nM 5.9 Inhibitory concentration of compound against human fibroblast growth factor rece... 9599227
Fibroblast growth factor receptor 1 IC50 = 1410.0 nM 5.85 Inhibitory concentration evaluated against fibroblast growth factor receptor 1. 9703473
Fibroblast growth factor receptor 1 IC50 = 1400.0 nM 5.85 Inhibitory activity against fibroblast growth factor receptor 1 10956222
Platelet-derived growth factor receptor IC50 = 6300.0 nM 5.2 Inhibitory concentration of compound against mouse Platelet-derived growth facto... 9599227
Platelet-derived growth factor receptor beta IC50 = 6800.0 nM 5.17 Inhibitory concentration was evaluated against Platelet-derived growth factor re... 9703473
Platelet-derived growth factor receptor beta IC50 = 6800.0 nM 5.17 Inhibitory activity against mouse PDGF beta receptor tyrosine kinase 10956222

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
10956222 10.1021/jm000148t Proto-oncogene tyrosine-protein kinase Src 1
10956222 10.1021/jm000148t Platelet-derived growth factor receptor beta 1
10956222 10.1021/jm000148t Fibroblast growth factor receptor 1 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