Compound Detail

CHEMBL4080362

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CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(OCC5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4080362
Phase	Preclinical
Structure Type	MOL
InChI Key	MQRBGJVORNPGNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

596.6

MW (Da)

5.49

ALogP

HBA

HBD

108.5

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	8.2	8.2	6.3	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	7.98	7.835	10.5	2
Serine/threonine-protein kinase A-Raf CHEMBL1169596	IC50	7.42	7.42	37.6	1
MV4-11 CHEMBL613835	IC50	6.62	6.62	240.0	1
HepG2 CHEMBL395	IC50	6.33	6.33	470.0	1
Unchecked CHEMBL612545	IC50	6.28	6.28	530.0	1
A-375 CHEMBL613859	IC50	6.17	6.17	680.0	1
SK-MEL-2 CHEMBL614917	IC50	6.15	6.15	710.0	1
COLO 205 CHEMBL614561	IC50	5.87	5.87	1360.0	1

Parameter	Value	Units	Species
AUC	235.2	ng.hr.mL-1	Rattus norvegicus
AUC	305.5	ng.hr.mL-1	Rattus norvegicus
AUC	1247.6	ng.hr.mL-1	Rattus norvegicus
AUC	3103.6	ng.hr.mL-1	Rattus norvegicus
CL	148.33	mL.min-1.kg-1	Rattus norvegicus
CL	53.33	mL.min-1.kg-1	Rattus norvegicus
Cmax	221067.63	nM	Rattus norvegicus
Cmax	298164.75	nM	Rattus norvegicus
T1/2	3.1	hr	Homo sapiens
T1/2	2.2	hr	Rattus norvegicus
T1/2	9.1	hr	Rattus norvegicus
Tmax	0.22	hr	Rattus norvegicus
Tmax	6.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	6.3	nM	8.2	Inhibition of CRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ...	28242553
Serine/threonine-protein kinase B-raf	IC50	=	10.5	nM	7.98	Inhibition of wild-type BRAF (unknown origin) using human His6-tagged MEK1 K97R ...	28242553
Serine/threonine-protein kinase B-raf	IC50	=	20.5	nM	7.69	Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416...	28242553
Serine/threonine-protein kinase A-Raf	IC50	=	37.6	nM	7.42	Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ...	28242553
MV4-11	IC50	=	240.0	nM	6.62	Antiproliferative activity human MV4-11 cells after 72 hrs by cell titer-glo lum...	28242553
HepG2	IC50	=	470.0	nM	6.33	Antiproliferative activity human HepG2 cells after 72 hrs by cell titer-glo lumi...	28242553
Unchecked	IC50	=	530.0	nM	6.28	Antiproliferative activity human SW579 cells after 72 hrs by cell titer-glo lumi...	28242553
A-375	IC50	=	680.0	nM	6.17	Antiproliferative activity human A375 cells after 72 hrs by cell titer-glo lumin...	28242553
SK-MEL-2	IC50	=	710.0	nM	6.15	Antiproliferative activity human SK-MEL-2 cells after 72 hrs by cell titer-glo l...	28242553
COLO 205	IC50	=	1360.0	nM	5.87	Antiproliferative activity human COLO205 cells after 72 hrs by cell titer-glo lu...	28242553

PubMed	DOI	Target Context	# Activities
28242553	10.1016/j.ejmech.2017.02.041	Rattus norvegicus	14
28242553	10.1016/j.ejmech.2017.02.041	Unchecked	4
28242553	10.1016/j.ejmech.2017.02.041	Serine/threonine-protein kinase B-raf	3
28242553	10.1016/j.ejmech.2017.02.041	Serine/threonine-protein kinase A-Raf	1
28242553	10.1016/j.ejmech.2017.02.041	RAF proto-oncogene serine/threonine-protein kinase	1
28242553	10.1016/j.ejmech.2017.02.041	A-375	1
28242553	10.1016/j.ejmech.2017.02.041	SK-MEL-2	1
28242553	10.1016/j.ejmech.2017.02.041	COLO 205	1
28242553	10.1016/j.ejmech.2017.02.041	MV4-11	1
28242553	10.1016/j.ejmech.2017.02.041	HepG2	1
28242553	10.1016/j.ejmech.2017.02.041	Liver	1

Data from ChEMBL 36 via Core Engine