Compound Detail

CHEMBL4466555

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Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]cnc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4466555
Phase	Preclinical
Structure Type	MOL
InChI Key	YXARVHZXTQVAOP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

514.9

MW (Da)

5.26

ALogP

HBA

HBD

112.7

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H18ClF3N6O2
MW	514.90
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.53

Activity Summary

IC50 12 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	9.3	9.3	0.5	1
Serine/threonine-protein kinase A-Raf CHEMBL1169596	IC50	9.0	9.0	1.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	9.0	8.86	1.0	2
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	8.59	8.59	2.6	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	8.52	8.52	3.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	8.41	8.41	3.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.28	8.28	5.2	1
Ephrin type-A receptor 2 CHEMBL2068	IC50	7.87	7.87	13.5	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.6	7.6	25.3	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	7.41	7.41	39.2	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.39	7.39	40.9	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	=	0.5	nM	9.3	Inhibition of human cRAF using MEK1 (K97R) as substrate by [gamma-33P]-ATP assay	30529543
Serine/threonine-protein kinase A-Raf	IC50	=	1.0	nM	9.0	Inhibition of human ARAF using MEK1 as substrate by [gamma-33P]-ATP assay	30529543
Serine/threonine-protein kinase B-raf	IC50	=	1.0	nM	9.0	Inhibition of human BRAF using MEK1 (K97R) as substrate by [gamma-33P]-ATP assay	30529543
Serine/threonine-protein kinase B-raf	IC50	=	1.9	nM	8.72	Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate by [gamma-3...	30529543
Discoidin domain-containing receptor 2	IC50	=	2.6	nM	8.59	Inhibition of human DDR2 using KKSRGDYMTMQIG as substrate by [gamma-33P]-ATP ass...	30529543
Epithelial discoidin domain-containing receptor 1	IC50	=	3.0	nM	8.52	Inhibition of human DDR1 using KKSRGDYMTMQIG as substrate by [gamma-33P]-ATP ass...	30529543
Macrophage colony-stimulating factor 1 receptor	IC50	=	3.9	nM	8.41	Inhibition of human FMS using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-AT...	30529543
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	5.2	nM	8.28	Inhibition of human RET using KKKVSRSGLYRSPSMPENLNRPR as substrate by [gamma-33P...	30529543
Ephrin type-A receptor 2	IC50	=	13.5	nM	7.87	Inhibition of human EPHA2 using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-...	30529543
Platelet-derived growth factor receptor beta	IC50	=	25.3	nM	7.6	Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) as substrate by [gamma-3...	30529543
Fibroblast growth factor receptor 2	IC50	=	39.2	nM	7.41	Inhibition of human FGFR2 using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-...	30529543
Tyrosine-protein kinase Lck	IC50	=	40.9	nM	7.39	Inhibition of human LCK using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-AT...	30529543

Literature References

PubMed	DOI	Target Context	# Activities
30529543	10.1016/j.ejmech.2018.11.033	Serine/threonine-protein kinase B-raf	2
30529543	10.1016/j.ejmech.2018.11.033	Epithelial discoidin domain-containing receptor 1	1
30529543	10.1016/j.ejmech.2018.11.033	Discoidin domain-containing receptor 2	1
30529543	10.1016/j.ejmech.2018.11.033	Ephrin type-A receptor 2	1
30529543	10.1016/j.ejmech.2018.11.033	Fibroblast growth factor receptor 2	1
30529543	10.1016/j.ejmech.2018.11.033	Macrophage colony-stimulating factor 1 receptor	1
30529543	10.1016/j.ejmech.2018.11.033	Tyrosine-protein kinase Lck	1
30529543	10.1016/j.ejmech.2018.11.033	Platelet-derived growth factor receptor beta	1
30529543	10.1016/j.ejmech.2018.11.033	Proto-oncogene tyrosine-protein kinase receptor Ret	1
30529543	10.1016/j.ejmech.2018.11.033	Serine/threonine-protein kinase A-Raf	1
30529543	10.1016/j.ejmech.2018.11.033	RAF proto-oncogene serine/threonine-protein kinase	1

Data from ChEMBL 36 via Core Engine