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Compound Detail

CHEMBL104244

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CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104244
Phase Preclinical
Structure Type MOL
InChI Key QCDZPARUOUZGLL-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
3.74
ALogP
7
HBA
1
HBD
66.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28Cl2N6O
MW 475.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

IC50 7 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.16 7.16 70.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.16 7.16 70.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.68 6.68 210.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.5 6.5 320.0 2
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 6.05 6.05 890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 70.0 nM 7.16 Inhibition of avian c-Src tyrosine kinase 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 70.0 nM 7.16 Inhibitory activity against avian c-Src tyrosine kinase was determined. 10956222
Epidermal growth factor receptor IC50 = 210.0 nM 6.68 Inhibitory concentration was evaluated against epidermal growth factor receptor ... 9703473
Fibroblast growth factor receptor 1 IC50 = 320.0 nM 6.5 Inhibitory concentration evaluated against fibroblast growth factor receptor 1. 9703473
Fibroblast growth factor receptor 1 IC50 = 320.0 nM 6.5 Inhibitory activity against fibroblast growth factor receptor 1 10956222
Platelet-derived growth factor receptor beta IC50 = 890.0 nM 6.05 Inhibitory concentration was evaluated against Platelet-derived growth factor re... 9703473
Platelet-derived growth factor receptor beta IC50 = 890.0 nM 6.05 Inhibitory activity against mouse PDGF beta receptor tyrosine kinase 10956222

Literature References

PubMed DOI Target Context # Activities
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
10956222 10.1021/jm000148t HCT-8 1
10956222 10.1021/jm000148t SW-620 1

Data from ChEMBL 36 via Core Engine