Compound Detail

CHEMBL4212211

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Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4212211
Phase	Preclinical
Structure Type	MOL
InChI Key	XHOJEECXVUMYMF-IQGLISFBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

550.1

MW (Da)

3.89

ALogP

HBA

HBD

116.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606	IC50	8.64	8.55	2.3	2
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	8.52	8.518	3.0	5
A-375 CHEMBL613859	IC50	8.31	8.31	4.9	2
COLO 205 CHEMBL614561	IC50	8.12	8.12	7.5	2

Parameter	Value	Units	Species
AUC	3700.0	ng.hr.mL-1	Mus musculus
AUC	3700.0	ng.hr.mL-1	Mus musculus
CL	13.0	mL.min-1.kg-1	Mus musculus
CL	13.0	mL.min-1.kg-1	Mus musculus
F	59.0	%	Mus musculus
F	59.0	%	Mus musculus
T1/2	0.8	hr	Mus musculus
T1/2	0.5167	hr	Mus musculus
T1/2	0.2	hr	Homo sapiens
T1/2	0.085	hr	Homo sapiens
T1/2	0.8	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase; ERK1/ERK2	IC50	=	2.3	nM	8.64	Inhibition of ERK1/2 phosphorylation in human A375 cells harboring BRAF V600E mu...	29775310
Mitogen-activated protein kinase 1	IC50	=	3.0	nM	8.52	Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Esc...	29775310
Mitogen-activated protein kinase 1	IC50	=	3.0	nM	8.52	Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Esc...	34387469
Mitogen-activated protein kinase 1	IC50	=	3.0	nM	8.52	ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was ...	-
Mitogen-activated protein kinase 1	IC50	=	3.0	nM	8.52	ERK2 In vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was ...	-
Mitogen-activated protein kinase 1	IC50	=	3.1	nM	8.51	ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was ...	-
Mitogen-activated protein kinase; ERK1/ERK2	IC50	=	3.5	nM	8.46	Inhibition of ERK1/2 in human A375 cells harboring BRAF V600E mutant assessed as...	29775310
A-375	IC50	=	4.9	nM	8.31	Antiproliferative activity against human A375 cells harboring BRAF V600E mutant ...	29775310
A-375	IC50	=	4.9	nM	8.31	Antiproliferative activity against human A-375 cells assessed as reduction in ce...	34387469
COLO 205	IC50	=	7.5	nM	8.12	Antiproliferative activity against human COLO205 cells harboring BRAF V600E muta...	29775310
COLO 205	IC50	=	7.5	nM	8.12	Antiproliferative activity against human COLO 205 cells assessed as reduction in...	34387469

PubMed	DOI	Target Context	# Activities
29775310	10.1021/acs.jmedchem.8b00421	Mus musculus	11
34387469	10.1021/acs.jmedchem.1c00905	ADMET	7
29775310	10.1021/acs.jmedchem.8b00421	COLO 205	3
29775310	10.1021/acs.jmedchem.8b00421	Mitogen-activated protein kinase; ERK1/ERK2	2
29775310	10.1021/acs.jmedchem.8b00421	Mitogen-activated protein kinase 1	1
29775310	10.1021/acs.jmedchem.8b00421	A-375	1
29775310	10.1021/acs.jmedchem.8b00421	ADMET	1
29775310	10.1021/acs.jmedchem.8b00421	Mitogen-activated protein kinase 3	1
34387469	10.1021/acs.jmedchem.1c00905	Mitogen-activated protein kinase 1	1
34387469	10.1021/acs.jmedchem.1c00905	A-375	1
34387469	10.1021/acs.jmedchem.1c00905	COLO 205	1
34387469	10.1021/acs.jmedchem.1c00905	Cytochrome P450 3A4	1
34387469	10.1021/acs.jmedchem.1c00905	No relevant target	1

Data from ChEMBL 36 via Core Engine