Compound Detail

CHEMBL470808

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CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL470808
Phase	Preclinical
Structure Type	MOL
InChI Key	SILANKVZJSUJHJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

429.5

MW (Da)

5.16

ALogP

HBA

HBD

81.1

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H27N5O2
MW	429.52
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-1.30

Activity Summary

IC50 11 meas. best 8.4

EC50 3 meas. best 6.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	8.4	8.4	4.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	8.3	8.3	5.0	1
Vascular endothelial growth factor receptor CHEMBL2095227	IC50	8.3	8.3	5.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	8.0	8.0	10.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.0	8.0	10.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	7.35	7.0425	45.0	4
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.19	7.19	65.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	EC50	6.55	6.55	280.0	1
Unchecked CHEMBL612545	EC50	6.55	6.55	280.0	1
SK-MEL-28 CHEMBL614919	EC50	6.05	6.05	890.0	1
SK-MEL-28 CHEMBL614919	IC50	6.05	6.05	900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	4.0	nM	8.4	Inhibition of C-Raf by ELISA	18942827
Tyrosine-protein kinase Fyn	IC50	=	5.0	nM	8.3	Inhibition of FYN (unknown origin)	26396681
Vascular endothelial growth factor receptor	IC50	=	5.0	nM	8.3	Inhibition of VEGFR (unknown origin)	26396681
Platelet-derived growth factor receptor beta	IC50	=	10.0	nM	8.0	Inhibition of PDGFRbeta (unknown origin)	26396681
Mast/stem cell growth factor receptor Kit	IC50	=	10.0	nM	8.0	Inhibition of c-KIT (unknown origin)	26396681
Serine/threonine-protein kinase B-raf	IC50	=	45.0	nM	7.35	Inhibition of B-RafV600E mutant by ELISA	18942827
Serine/threonine-protein kinase B-raf	IC50	=	45.0	nM	7.35	Inhibition of B-RAF V600E mutant (unknown origin)	26396681
Tyrosine-protein kinase Lck	IC50	=	65.0	nM	7.19	Inhibition of LCK (unknown origin)	26396681
Serine/threonine-protein kinase B-raf	IC50	=	120.0	nM	6.92	Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA	21543226
Unchecked	EC50	=	280.0	nM	6.55	Inhibition of Erk phosphorylation in human SK-MEL-28 by Western blotting	18942827
Serine/threonine-protein kinase B-raf	EC50	=	280.0	nM	6.55	Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 c...	21543226
Serine/threonine-protein kinase B-raf	IC50	=	280.0	nM	6.55	Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphoryl...	26396681
SK-MEL-28	EC50	=	890.0	nM	6.05	Antiproliferative activity against human SK-MEL-28 cells after 3 days by WST-1 a...	18942827
SK-MEL-28	IC50	=	900.0	nM	6.05	Antiproliferative activity against human SK-MEL-28 cells harboring B-RAF V600E m...	26396681

Literature References

PubMed	DOI	Target Context	# Activities
21543226	10.1016/j.bmcl.2011.04.023	Serine/threonine-protein kinase B-raf	2
26396681	10.1021/ml500526p	Serine/threonine-protein kinase B-raf	2
18942827	10.1021/jm801050k	Serine/threonine-protein kinase B-raf	1
18942827	10.1021/jm801050k	RAF proto-oncogene serine/threonine-protein kinase	1
18942827	10.1021/jm801050k	SK-MEL-28	1
18942827	10.1021/jm801050k	Unchecked	1
21543226	10.1016/j.bmcl.2011.04.023	Caco-2	1
22264479	10.1016/j.bmcl.2011.12.112	Caco-2	1
22264479	10.1016/j.bmcl.2011.12.112	No relevant target	1
26396681	10.1021/ml500526p	Tyrosine-protein kinase Fyn	1
26396681	10.1021/ml500526p	Tyrosine-protein kinase Lck	1
26396681	10.1021/ml500526p	Platelet-derived growth factor receptor beta	1
26396681	10.1021/ml500526p	Mast/stem cell growth factor receptor Kit	1
26396681	10.1021/ml500526p	Vascular endothelial growth factor receptor	1
26396681	10.1021/ml500526p	SK-MEL-28	1

Data from ChEMBL 36 via Core Engine