Compound Detail

CHEMBL112914

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CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(CC)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL112914
Phase	Preclinical
Structure Type	MOL
InChI Key	VYSNYHPSOJCNIW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

526.5

MW (Da)

6.25

ALogP

HBA

HBD

72.3

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H29Cl2N5O2
MW	526.47
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.31

Activity Summary

IC50 14 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	9.0	1.0	1
NIH3T3 CHEMBL614822	IC50	8.82	7.66	1.5	3
Platelet-derived growth factor receptor CHEMBL2096980	IC50	8.77	7.795	1.7	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL3074	IC50	7.77	7.77	17.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	7.77	7.77	17.0	1
Fibroblast growth factor receptor CHEMBL2111391	IC50	7.52	7.52	30.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	7.52	7.52	30.0	1
C6 CHEMBL614657	IC50	6.92	6.5933	120.0	3
Platelet-derived growth factor receptor beta CHEMBL2749	IC50	6.82	6.82	150.0	1

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 cell colonies 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	=	17.0	nM	7.77	Inhibition of avian c-Src tyrosine kinase	9703473
NIH3T3	IC50	=	17.0	nM	7.77	Growth of NIH3T3 cell colonies in soft agar with discontinued treatment	9703473
Proto-oncogene tyrosine-protein kinase Src	IC50	=	17.0	nM	7.77	Inhibition of mouse c-Src tyrosine kinase	9784112
Fibroblast growth factor receptor 1	IC50	=	30.0	nM	7.52	Inhibition of fibroblast growth factor receptor (FGFr)	9703473
Fibroblast growth factor receptor	IC50	=	30.0	nM	7.52	Inhibition of mouse fibroblast growth factor receptor tyrosine kinase (FGFr)	9784112
C6	IC50	=	120.0	nM	6.92	C6 cell growth in soft agar with continuous treatment	9703473
Platelet-derived growth factor receptor beta	IC50	=	150.0	nM	6.82	Inhibitory concentration was evaluated against Platelet-derived growth factor re...	9703473
Platelet-derived growth factor receptor	IC50	=	150.0	nM	6.82	Inhibition against of platelet-derived growth factor receptor (PDGFr)	9784112
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	7
9703473	10.1021/jm9802259	A-431	4
9703473	10.1021/jm9802259	COLO 205	4
9703473	10.1021/jm9802259	MCF7	4
9703473	10.1021/jm9802259	Mus musculus	4
9703473	10.1021/jm9802259	NIH3T3	3
9703473	10.1021/jm9802259	SK-OV-3	3
9703473	10.1021/jm9802259	HT-29	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	Platelet-derived growth factor receptor (PDGFr)	1
9703473	10.1021/jm9802259	Platelet-derived growth factor receptor	1
9784112	10.1021/jm980398y	Platelet-derived growth factor receptor	1
9784112	10.1021/jm980398y	Fibroblast growth factor receptor	1
9784112	10.1021/jm980398y	Proto-oncogene tyrosine-protein kinase Src	1

Data from ChEMBL 36 via Core Engine