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Compound Detail

CHEMBL418111

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CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccccc4)nc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418111
Phase Preclinical
Structure Type MOL
InChI Key QEXJMEVOCZLJQX-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

565.5
MW (Da)
5.69
ALogP
7
HBA
3
HBD
98.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30Cl2N8O
MW 565.51
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.35

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.82 7.82 15.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.08 7.08 84.0 1
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 6.43 6.43 370.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 6.24 6.24 570.0 1
HT-29
CHEMBL384
 IC50 5.82 5.82 1500.0 1
HCT-8
CHEMBL613510
 IC50 5.4 5.4 4000.0 1
SW-620
CHEMBL612262
 IC50 5.39 5.39 4100.0 1
C6
CHEMBL614657
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 15.0 nM 7.82 Ability to prevent phosphorylation of avian c-Src TK 11384237
Fibroblast growth factor receptor 1 IC50 = 84.0 nM 7.08 Ability to prevent phosphorylation of human fibroblast growth factor receptor 1 11384237
Platelet-derived growth factor receptor (PDGFr) IC50 = 370.0 nM 6.43 Inhibition of PDGF receptor autophosphorylation in rat aortic vascular smooth mu... 11384237
Platelet-derived growth factor receptor beta IC50 = 570.0 nM 6.24 Ability to prevent phosphorylation of isolated mouse PDGF receptor beta 11384237
HT-29 IC50 = 1500.0 nM 5.82 Inhibition of human colon carcinoma HT-29 cell proliferation 11384237
HCT-8 IC50 = 4000.0 nM 5.4 Inhibition of human colon carcinoma HCT-8 cell proliferation 11384237
SW-620 IC50 = 4100.0 nM 5.39 Inhibition of human colon carcinoma SW-620 cell proliferation 11384237
C6 IC50 = 6700.0 nM 5.17 Inhibition of C-6 rat glioma cell proliferation 11384237

Literature References

PubMed DOI Target Context # Activities
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
11384237 10.1021/jm0004291 HCT-8 1
11384237 10.1021/jm0004291 SW-620 1
11384237 10.1021/jm0004291 HT-29 1
11384237 10.1021/jm0004291 C6 1
11384237 10.1021/jm0004291 Platelet-derived growth factor receptor (PDGFr) 1

Data from ChEMBL 36 via Core Engine