Compound Detail

CHEMBL2408789

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Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2408789
Phase	Preclinical
Structure Type	MOL
InChI Key	GDJUXJPRTHOKJJ-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.4

MW (Da)

4.21

ALogP

HBA

HBD

95.6

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 1 CHEMBL2207	IC50	9.82	9.82	0.2	2
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	9.7	9.6933	0.2	3
A375-SM CHEMBL4513121	IC50	7.37	7.37	43.0	1
Unchecked CHEMBL612545	IC50	7.16	7.135	70.0	2
CHL-1 CHEMBL1075422	IC50	5.89	5.89	1300.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.41	5.41	3900.0	1

Parameter	Value	Units	Species
AUC	35380.85	ng.hr.mL-1	Mus musculus
AUC	89383.2	ng.hr.mL-1	Mus musculus
AUC	119177.6	ng.hr.mL-1	Mus musculus
CL	35.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	12000.0	nM	Mus musculus
Cmax	23000.0	nM	Mus musculus
Cmax	27000.0	nM	Mus musculus
F	12.0	%	Rattus norvegicus
T1/2	0.7	hr	Rattus norvegicus
Tmax	11.0	hr	Mus musculus
Tmax	11.0	hr	Mus musculus
Tmax	4.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 1	IC50	=	0.1524	nM	9.82	Inhibition of mouse ERK2 pre-incubation for 15 mins before substrate addition me...	24900713
Mitogen-activated protein kinase 1	IC50	=	0.1524	nM	9.82	IMAP-FP Assay: Activated ERK2 activity was determined in an IMAP-FP assay (Molec...	-
Mitogen-activated protein kinase 1	IC50	=	0.2	nM	9.7	Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP p...	27329786
Mitogen-activated protein kinase 1	IC50	=	0.2045	nM	9.69	Inhibition of human ERK2 pre-incubation for 15 mins before substrate addition me...	24900713
Mitogen-activated protein kinase 1	IC50	=	0.2045	nM	9.69	IMAP-FP Assay: Activated ERK2 activity was determined in an IMAP-FP assay (Molec...	-
A375-SM	IC50	=	43.0	nM	7.37	Antiproliferative activity against human A375SM cells harboring BRAF V600E mutan...	27329786
Unchecked	IC50	=	70.0	nM	7.16	Inhibition of ERK in human A375SM cells harboring BRAF V600E mutant assessed as ...	27329786
Unchecked	IC50	=	77.0	nM	7.11	Inhibition of ERK (unknown origin) assessed as inhibition of RSK phosphorylation	27329786
CHL-1	IC50	=	1300.0	nM	5.89	Antiproliferative activity against human CHL-1 cells measured after 96 hrs by Ce...	27329786
Cytochrome P450 3A4	IC50	=	3900.0	nM	5.41	Inhibition of CYP3A4 (unknown origin)	27329786

PubMed	DOI	Target Context	# Activities
27329786	10.1021/acs.jmedchem.6b00708	ADMET	20
27329786	10.1021/acs.jmedchem.6b00708	Unchecked	10
27329786	10.1021/acs.jmedchem.6b00708	A375-SM	5
24900713	10.1021/ml400178q	Mitogen-activated protein kinase 1	2
27329786	10.1021/acs.jmedchem.6b00708	Mus musculus	2
27329786	10.1021/acs.jmedchem.6b00708	Mitogen-activated protein kinase 1	1
27329786	10.1021/acs.jmedchem.6b00708	Dual specificity mitogen-activated protein kinase kinase; MEK1/2	1
27329786	10.1021/acs.jmedchem.6b00708	No relevant target	1
27329786	10.1021/acs.jmedchem.6b00708	CHL-1	1
27329786	10.1021/acs.jmedchem.6b00708	Cytochrome P450 3A4	1
27329786	10.1021/acs.jmedchem.6b00708	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine