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Compound Detail

CHEMBL51283

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CN1CCN(c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51283
Phase Preclinical
Structure Type MOL
InChI Key PQCDARQYKPNDHN-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

495.4
MW (Da)
4.80
ALogP
7
HBA
1
HBD
66.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24Cl2N6O
MW 495.41
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.23

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.0 8.0 10.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 8.0 8.0 10.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.55 7.55 28.0 2
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 7.29 7.29 51.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 6.96 6.96 110.0 2
Platelet-derived growth factor receptor
CHEMBL2096980
 IC50 6.94 6.94 115.0 1
SW-620
CHEMBL612262
 IC50 6.92 6.92 120.0 1
HT-29
CHEMBL384
 IC50 6.62 6.62 240.0 1
HCT-8
CHEMBL613510
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 10.0 nM 8.0 Inhibition of avian c-Src tyrosine kinase 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 10.0 nM 8.0 Inhibitory activity against avian c-Src tyrosine kinase was determined. 10956222
Proto-oncogene tyrosine-protein kinase Src IC50 = 10.0 nM 8.0 Inhibition of chicken c-Src tyrosine kinase 9599227
Fibroblast growth factor receptor 1 IC50 = 28.0 nM 7.55 Inhibitory concentration evaluated against fibroblast growth factor receptor 1. 9703473
Fibroblast growth factor receptor 1 IC50 = 28.0 nM 7.55 Inhibitory activity against fibroblast growth factor receptor 1 10956222
Fibroblast growth factor receptor IC50 = 51.0 nM 7.29 Inhibitory concentration of compound against human fibroblast growth factor rece... 9599227
Platelet-derived growth factor receptor beta IC50 = 110.0 nM 6.96 Inhibitory concentration was evaluated against Platelet-derived growth factor re... 9703473
Platelet-derived growth factor receptor beta IC50 = 110.0 nM 6.96 Inhibitory activity against mouse PDGF beta receptor tyrosine kinase 10956222
Platelet-derived growth factor receptor IC50 = 115.0 nM 6.94 Inhibitory concentration of compound against mouse Platelet-derived growth facto... 9599227
SW-620 IC50 = 120.0 nM 6.92 Inhibitory activity against SW-620 human colon adenocarcinoma cells was determin... 10956222
HCT-8 IC50 = 240.0 nM 6.62 Inhibitory activity against HCT-8 human colon adenocarcinoma cells was determine... 10956222
HT-29 IC50 = 240.0 nM 6.62 Inhibitory activity against HT-29 human colon adenocarcinoma cells was determine... 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
10956222 10.1021/jm000148t HCT-8 1
10956222 10.1021/jm000148t SW-620 1
10956222 10.1021/jm000148t HT-29 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