Compound Detail

CHEMBL57347

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CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL57347
Phase	Preclinical
Structure Type	MOL
InChI Key	PAZDFSJAERQBCY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

545.5

MW (Da)

4.97

ALogP

HBA

HBD

98.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H34Cl2N8O
MW	545.52
Aromatic Rings	3
Heavy Atoms	37
NP-Likeness	-1.32

Activity Summary

IC50 15 meas. best 7.51

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.51	7.51	31.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	7.5	7.5	32.0	1
Fibroblast growth factor receptor CHEMBL2095217	IC50	7.29	7.29	51.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.29	7.29	51.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.82	6.82	150.0	2
Platelet-derived growth factor receptor (PDGFr) CHEMBL2111344	IC50	6.57	6.49	270.0	3
Platelet-derived growth factor receptor beta CHEMBL2749	IC50	6.33	6.33	470.0	1
NIH3T3 CHEMBL614822	IC50	5.97	5.97	1080.0	1
C6 CHEMBL614657	IC50	5.4	5.4	4000.0	1
Unchecked CHEMBL612545	IC50	5.16	5.16	7000.0	1
HT-29 CHEMBL384	IC50	4.96	4.96	11100.0	1
Protein kinase C (PKC) CHEMBL2093867	IC50	4.66	4.66	22000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	2.69	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	31.0	nM	7.51	Inhibition of C-src tyrosine kinase	9240345
Proto-oncogene tyrosine-protein kinase Src	IC50	=	32.0	nM	7.5	Ability to prevent phosphorylation of avian c-Src TK	11384237
Fibroblast growth factor receptor	IC50	=	51.0	nM	7.29	Inhibition of Fibroblast growth factor receptor (FGFr) tyrosine kinase	9240345
Fibroblast growth factor receptor 1	IC50	=	51.0	nM	7.29	Ability to prevent phosphorylation of human fibroblast growth factor receptor 1	11384237
Epidermal growth factor receptor	IC50	=	150.0	nM	6.82	Inhibition of Epidermal growth factor receptor (EGFr) tyrosine kinase	9240345
Epidermal growth factor receptor	IC50	=	150.0	nM	6.82	Inhibition of epidermal growth factor receptor	11384237
Platelet-derived growth factor receptor (PDGFr)	IC50	=	270.0	nM	6.57	Inhibition of platelet derived growth factor (PDGF) stimulated PDGF-receptor aut...	9240345
Platelet-derived growth factor receptor (PDGFr)	IC50	=	270.0	nM	6.57	Inhibition of PDGF receptor autophosphorylation in rat aortic vascular smooth mu...	11384237
Platelet-derived growth factor receptor (PDGFr)	IC50	=	470.0	nM	6.33	Inhibition of Platelet-derived growth factor receptor (PDGFr) tyrosine kinase in...	9240345
Platelet-derived growth factor receptor beta	IC50	=	470.0	nM	6.33	Ability to prevent phosphorylation of isolated mouse PDGF receptor beta	11384237
NIH3T3	IC50	=	1080.0	nM	5.97	Inhibition of NIH3T3/PDGF Mouse transfected fibroblasts cell line	11384237
C6	IC50	=	4000.0	nM	5.4	Inhibition of C-6 rat glioma cell proliferation	11384237
Unchecked	IC50	=	7000.0	nM	5.16	Inhibition of MEK1/ERK (MAP Kinase kinase) in cascade assay	11384237
HT-29	IC50	=	11100.0	nM	4.96	Inhibition of human colon carcinoma HT-29 cell proliferation	11384237
Protein kinase C (PKC)	IC50	=	22000.0	nM	4.66	Inhibition of protein kinase C	11384237

Literature References

PubMed	DOI	Target Context	# Activities
9240345	10.1021/jm970367n	Platelet-derived growth factor receptor (PDGFr)	2
11384237	10.1021/jm0004291	Unchecked	1
11384237	10.1021/jm0004291	NIH3T3	1
11384237	10.1021/jm0004291	C6	1
11384237	10.1021/jm0004291	HT-29	1
11384237	10.1021/jm0004291	SW-620	1
11384237	10.1021/jm0004291	HCT-8	1
11384237	10.1021/jm0004291	Platelet-derived growth factor receptor (PDGFr)	1
11384237	10.1021/jm0004291	Protein kinase C (PKC)	1
11384237	10.1021/jm0004291	Cyclin-dependent kinase 4	1
11384237	10.1021/jm0004291	Insulin receptor	1
11384237	10.1021/jm0004291	Epidermal growth factor receptor	1
11384237	10.1021/jm0004291	Proto-oncogene tyrosine-protein kinase Src	1
11384237	10.1021/jm0004291	Fibroblast growth factor receptor 1	1
11384237	10.1021/jm0004291	Platelet-derived growth factor receptor beta	1
9240345	10.1021/jm970367n	Rattus norvegicus	1
9240345	10.1021/jm970367n	Insulin receptor	1
9240345	10.1021/jm970367n	Proto-oncogene tyrosine-protein kinase Src	1
9240345	10.1021/jm970367n	Epidermal growth factor receptor	1
9240345	10.1021/jm970367n	Fibroblast growth factor receptor	1

Data from ChEMBL 36 via Core Engine