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Compound Detail

CHEMBL297523

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CCN(CC)CCOc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL297523
Phase Preclinical
Structure Type MOL
InChI Key TXIHQMLNWLFVHM-UHFFFAOYSA-N
9
Targets
23
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

512.4
MW (Da)
5.77
ALogP
7
HBA
1
HBD
72.3
PSA (Ų)
0.31
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 C26H27Cl2N5O2
MW 512.44
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.32

Activity Summary

IC50 23 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 9.0 8.11 1.0 2
NIH3T3
CHEMBL614822
 IC50 8.82 7.516 1.5 5
Platelet-derived growth factor receptor
CHEMBL2096980
 IC50 8.77 7.88 1.7 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 8.05 8.05 9.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.77 7.77 17.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.52 7.51 30.0 2
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 7.32 7.32 48.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 6.99 6.905 103.0 2
C6
CHEMBL614657
 IC50 6.92 6.295 120.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor (PDGFr) IC50 = 1.0 nM 9.0 Inhibition of PDGF-induced autophosphorylation of PDGF-R in C6 cells 9703473
NIH3T3 IC50 = 1.5 nM 8.82 Growth of NIH3T3 cells in soft agar with continuous treatment 9703473
Platelet-derived growth factor receptor IC50 = 1.7 nM 8.77 Inhibition of PDGF-induced autophosphorylation of PDGF-R in NIH3T3 cells 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 9.0 nM 8.05 Inhibition of avian c-Src tyrosine kinase 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 9.0 nM 8.05 Inhibition of chicken c-Src tyrosine kinase 9599227
NIH3T3 IC50 = 17.0 nM 7.77 Growth of NIH3T3 cell colonies in soft agar with continuous treatment 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 17.0 nM 7.77 Inhibition of c-Src tyrosine kinase 9703473
NIH3T3 IC50 = 17.0 nM 7.77 Growth of NIH3T3 cells in soft agar with discontinued treatment 9703473
Fibroblast growth factor receptor 1 IC50 = 30.0 nM 7.52 Inhibition of fibroblast growth factor receptor (FGFr) tyrosine kinase 9703473
Fibroblast growth factor receptor 1 IC50 = 32.0 nM 7.5 Inhibitory concentration evaluated against fibroblast growth factor receptor 1. 9703473
Fibroblast growth factor receptor IC50 = 48.0 nM 7.32 Inhibitory concentration of compound against human fibroblast growth factor rece... 9599227
Platelet-derived growth factor receptor (PDGFr) IC50 = 60.0 nM 7.22 Inhibition of PDGF-induced autophosphorylation of PDGF-R in C6 cells 9703473
Platelet-derived growth factor receptor beta IC50 = 103.0 nM 6.99 Inhibitory concentration was evaluated against Platelet-derived growth factor re... 9703473
Platelet-derived growth factor receptor IC50 = 103.0 nM 6.99 Inhibitory concentration of compound against mouse Platelet-derived growth facto... 9599227
C6 IC50 = 120.0 nM 6.92 C6 cell growth in soft agar with continuous treatment 9703473
NIH3T3 IC50 = 147.0 nM 6.83 Inhibition of NIH3T3 proliferation by sulforhodamine B assay 9703473
Platelet-derived growth factor receptor beta IC50 = 150.0 nM 6.82 Inhibition of Platelet-derived growth factor receptor (PDGFr) 9703473
C6 IC50 = 350.0 nM 6.46 Inhibition of C6 cell proliferation in sulforhodamine B assay 9703473
C6 IC50 = 400.0 nM 6.4 C6 cell growth in soft agar with discontinued treatment 9703473
NIH3T3 IC50 = 410.0 nM 6.39 Inhibition of NIH3T3 proliferation by sulforhodamine B assay 9703473

Literature References

PubMed DOI Target Context # Activities
9703473 10.1021/jm9802259 C6 8
9703473 10.1021/jm9802259 NIH3T3 5
9703473 10.1021/jm9802259 MCF7 4
9703473 10.1021/jm9802259 COLO 205 4
9703473 10.1021/jm9802259 Fibroblast growth factor receptor 1 2
17964795 10.1016/j.bmc.2007.10.024 Unchecked 2
9703473 10.1021/jm9802259 SK-OV-3 2
9703473 10.1021/jm9802259 Mus musculus 2
9703473 10.1021/jm9802259 HT-29 2
9703473 10.1021/jm9802259 Platelet-derived growth factor receptor (PDGFr) 2
9703473 10.1021/jm9802259 Proto-oncogene tyrosine-protein kinase Src 2
9703473 10.1021/jm9802259 Platelet-derived growth factor receptor beta 2
9703473 10.1021/jm9802259 Platelet-derived 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