Compound Detail

CHEMBL3577114

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CNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)c(=O)n2[C@H]1CCOC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3577114
Phase	Preclinical
Structure Type	MOL
InChI Key	BIYLXMSIYSWZMT-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.6

MW (Da)

5.14

ALogP

HBA

HBD

123.3

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	9.34	9.34	0.5	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	9.0	8.3067	1.0	3
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	8.51	8.51	3.1	1
A-375 CHEMBL613859	IC50	8.21	8.21	6.1	1
HCT-116 CHEMBL394	IC50	7.5	7.5	32.0	1
GTPase KRas CHEMBL2189121	IC50	7.24	7.24	57.0	1
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 CHEMBL2111289	IC50	5.54	5.54	2900.0	1

Parameter	Value	Units	Species
CL	6.0	mL.min-1.kg-1	Canis lupus familiaris
CL	50.0	mL.min-1.kg-1	Rattus norvegicus
F	10.0	%	Canis lupus familiaris
F	10.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	0.46	nM	9.34	Inhibition of KDR (unknown origin)	25965804
Serine/threonine-protein kinase B-raf	IC50	=	1.0	nM	9.0	Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP for...	25965804
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	3.1	nM	8.51	Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured...	25965804
A-375	IC50	=	6.1	nM	8.21	Antiproliferative activity against human A375 cells after 72 hrs by resazurin as...	25965804
Serine/threonine-protein kinase B-raf	IC50	=	6.8	nM	8.17	Inhibition of BRAF V600E mutant in human A375 cells assessed as inhibition of ER...	25965804
Serine/threonine-protein kinase B-raf	IC50	=	18.0	nM	7.75	Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured...	25965804
HCT-116	IC50	=	32.0	nM	7.5	Antiproliferative activity against human HCT116 cells after 67 hrs by resazurin ...	25965804
GTPase KRas	IC50	=	57.0	nM	7.24	Inhibition of KRAS G13D mutant in human HCT116 cells assessed as inhibition of E...	25965804
Dual specificity mitogen-activated protein kinase kinase; MEK1/2	IC50	=	2900.0	nM	5.54	Inhibition of MEK (unknown origin)	25965804

PubMed	DOI	Target Context	# Activities
25965804	10.1021/acs.jmedchem.5b00067	Serine/threonine-protein kinase B-raf	3
25965804	10.1021/acs.jmedchem.5b00067	ADMET	2
25965804	10.1021/acs.jmedchem.5b00067	Canis familiaris	2
25965804	10.1021/acs.jmedchem.5b00067	Rattus norvegicus	2
25965804	10.1021/acs.jmedchem.5b00067	GTPase KRas	1
25965804	10.1021/acs.jmedchem.5b00067	RAF proto-oncogene serine/threonine-protein kinase	1
25965804	10.1021/acs.jmedchem.5b00067	Dual specificity mitogen-activated protein kinase kinase; MEK1/2	1
25965804	10.1021/acs.jmedchem.5b00067	HCT-116	1
25965804	10.1021/acs.jmedchem.5b00067	A-375	1
25965804	10.1021/acs.jmedchem.5b00067	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine