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Compound Detail

CHEMBL299026

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CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299026
Phase Preclinical
Structure Type MOL
InChI Key ULIJLYCJYRQKBG-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

518.5
MW (Da)
6.06
ALogP
6
HBA
3
HBD
95.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33Cl2N7O
MW 518.49
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.30

Activity Summary

IC50 8 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.14 7.14 73.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.14 7.14 73.0 1
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 7.09 7.09 82.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.09 7.09 82.0 1
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 6.18 5.965 660.0 2
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 6.18 6.18 660.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 73.0 nM 7.14 Inhibition of C-src tyrosine kinase 9240345
Proto-oncogene tyrosine-protein kinase Src IC50 = 73.0 nM 7.14 Ability to prevent phosphorylation of avian c-Src TK 11384237
Fibroblast growth factor receptor IC50 = 82.0 nM 7.09 Inhibition of Fibroblast growth factor receptor (FGFr) tyrosine kinase 9240345
Fibroblast growth factor receptor 1 IC50 = 82.0 nM 7.09 Ability to prevent phosphorylation of human fibroblast growth factor receptor 1 11384237
Platelet-derived growth factor receptor (PDGFr) IC50 = 660.0 nM 6.18 Inhibition of Platelet-derived growth factor receptor (PDGFr) tyrosine kinase in... 9240345
Platelet-derived growth factor receptor beta IC50 = 660.0 nM 6.18 Ability to prevent phosphorylation of isolated mouse PDGF receptor beta 11384237
Platelet-derived growth factor receptor (PDGFr) IC50 = 1800.0 nM 5.75 Inhibition of platelet derived growth factor (PDGF) stimulated PDGF-receptor aut... 9240345
Epidermal growth factor receptor IC50 = 6200.0 nM 5.21 Inhibition of Epidermal growth factor receptor (EGFr) tyrosine kinase 9240345

Literature References

PubMed DOI Target Context # Activities
9240345 10.1021/jm970367n Platelet-derived growth factor receptor (PDGFr) 2
9240345 10.1021/jm970367n Fibroblast growth factor receptor 1
9240345 10.1021/jm970367n Epidermal growth factor receptor 1
9240345 10.1021/jm970367n Proto-oncogene tyrosine-protein kinase Src 1
9240345 10.1021/jm970367n Insulin receptor 1
11384237 10.1021/jm0004291 Platelet-derived growth factor receptor beta 1
11384237 10.1021/jm0004291 Fibroblast growth factor receptor 1 1
11384237 10.1021/jm0004291 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine