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Compound Detail

CHEMBL104153

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COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104153
Phase Preclinical
Structure Type MOL
InChI Key ZDVPZVBAWYNOOH-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

427.3
MW (Da)
5.05
ALogP
6
HBA
1
HBD
69.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16Cl2N4O2
MW 427.29
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.96

Activity Summary

IC50 7 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.7 7.7 20.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.7 7.7 20.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.66 6.66 220.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.39 6.39 410.0 2
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 6.17 6.17 680.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 20.0 nM 7.7 Inhibition of avian c-Src tyrosine kinase 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 20.0 nM 7.7 Inhibitory activity against avian c-Src tyrosine kinase was determined. 10956222
Epidermal growth factor receptor IC50 = 220.0 nM 6.66 Inhibitory concentration was evaluated against epidermal growth factor receptor ... 9703473
Fibroblast growth factor receptor 1 IC50 = 410.0 nM 6.39 Inhibitory concentration evaluated against fibroblast growth factor receptor 1. 9703473
Fibroblast growth factor receptor 1 IC50 = 410.0 nM 6.39 Inhibitory activity against fibroblast growth factor receptor 1 10956222
Platelet-derived growth factor receptor beta IC50 = 680.0 nM 6.17 Inhibitory concentration was evaluated against Platelet-derived growth factor re... 9703473
Platelet-derived growth factor receptor beta IC50 = 680.0 nM 6.17 Inhibitory activity against mouse PDGF beta receptor tyrosine kinase 10956222

Literature References

PubMed DOI Target Context # Activities
27038496 10.1016/j.bmcl.2016.03.077 Gamma-secretase 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

Data from ChEMBL 36 via Core Engine