Compound Detail

CHEMBL3941176

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COc1cc(C)nc(Oc2ccc(-c3cc4c(cc3F)ncc3ncn(C5(C)CCN(C(=O)CO)CC5)c34)c(Cl)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3941176
Phase	Preclinical
Structure Type	MOL
InChI Key	YFTDOISNXAUTKI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

591.0

MW (Da)

5.27

ALogP

HBA

HBD

115.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) CHEMBL2111351	IC50	8.0	8.0	10.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	8.0	8.0	10.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)	IC50	=	10.0	nM	8.0	Cascade Assay: A BRAF-MEK-ERK cascade assay is used to evaluate the effects of t...	-
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	10.0	nM	8.0	Radioactive Binding Assay: The radioactive filter binding assay is standardized ...	-
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	10.0	nM	8.0	TR-FRET Assay: [MEK1 1mM ATP IC50 uM] A BRAF-MEK-ERK cascade assay is used to ev...	-

Data from ChEMBL 36 via Core Engine