Compound Detail

CHEMBL4452853

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Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(n1)C(=O)N(Cc1cccc(Cl)c1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4452853
Phase	Preclinical
Structure Type	MOL
InChI Key	FMZILARCUYGTNR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.9

MW (Da)

3.44

ALogP

HBA

HBD

93.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	9.47	9.47	0.3	1
Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606	IC50	8.33	8.125	4.7	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 1	IC50	=	0.34	nM	9.47	Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrat...	31710489
Mitogen-activated protein kinase; ERK1/ERK2	IC50	=	4.7	nM	8.33	Inhibition of ERK1/2 in human A375 cells assessed as inhibition of ERK phosphory...	31710489
Mitogen-activated protein kinase; ERK1/ERK2	IC50	=	12.0	nM	7.92	Inhibition of ERK1/2 in human A375 cells assessed as inhibition of RSK phosphory...	31710489

PubMed	DOI	Target Context	# Activities
31710489	10.1021/acs.jmedchem.9b01295	Mitogen-activated protein kinase 1	2
31710489	10.1021/acs.jmedchem.9b01295	Mitogen-activated protein kinase; ERK1/ERK2	2
31710489	10.1021/acs.jmedchem.9b01295	No relevant target	2
31710489	10.1021/acs.jmedchem.9b01295	ADMET	1

Data from ChEMBL 36 via Core Engine