Compound Detail

CHEMBL3393333

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N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3393333
Phase	Preclinical
Structure Type	MOL
InChI Key	RHFIAUKMKYHHFA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

3.52

ALogP

HBA

HBD

77.3

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug Chemical Probe

IC50 10 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 13 CHEMBL1163124	IC50	8.52	8.52	3.0	1
Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389	IC50	8.52	8.02	3.0	2
Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872	IC50	7.17	7.17	67.8	1
Unchecked CHEMBL612545	IC50	6.97	6.97	107.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.89	6.89	129.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	6.44	6.44	364.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.29	6.29	514.0	1
Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708	IC50	6.22	6.22	602.0	1
Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873	IC50	6.12	6.12	767.0	1

Parameter	Value	Units	Species
CL	56.0	mL.min-1.kg-1	Mus musculus
CL	30.0	mL.min-1.kg-1	Rattus norvegicus
CL	41.0	mL.min-1.kg-1	Canis lupus familiaris
CL	16.0	mL.min-1.kg-1	Macaca fascicularis
F	45.0	%	Mus musculus
F	63.0	%	Rattus norvegicus
F	32.0	%	Canis lupus familiaris
F	19.0	%	Macaca fascicularis
T1/2	0.6	hr	Mus musculus
T1/2	1.8	hr	Rattus norvegicus
T1/2	4.0	hr	Canis lupus familiaris
T1/2	2.4	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 12	IC50	=	3.0	nM	8.52	Inhibition of DLK (unknown origin)	36469401
Mitogen-activated protein kinase kinase kinase 13	IC50	=	3.0	nM	8.52	Inhibition of LZK (unknown origin)	36469401
Mitogen-activated protein kinase kinase kinase 12	IC50	=	30.0	nM	7.52	Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylat...	25341110
Mitogen-activated protein kinase kinase kinase 9	IC50	=	67.8	nM	7.17	Inhibition of MLK1 (unknown origin)	25341110
Unchecked	IC50	=	107.0	nM	6.97	Neuroprotective activity in E14.5 rat embryo DRG neurons	25341110
Mitogen-activated protein kinase 8	IC50	=	129.0	nM	6.89	Inhibition of JNK1 (unknown origin)	25341110
Mitogen-activated protein kinase 10	IC50	=	364.0	nM	6.44	Inhibition of JNK3 (unknown origin)	25341110
Mitogen-activated protein kinase 9	IC50	=	514.0	nM	6.29	Inhibition of JNK2 (unknown origin)	25341110
Mitogen-activated protein kinase kinase kinase 11	IC50	=	602.0	nM	6.22	Inhibition of MLK3 (unknown origin)	25341110
Mitogen-activated protein kinase kinase kinase 10	IC50	=	767.0	nM	6.12	Inhibition of MLK2 (unknown origin)	25341110

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724801	U2OS	320
-	10.6019/CHEMBL5724801	HEK-293T	320
-	10.6019/CHEMBL5724801	Fibroblast	320
-	10.6019/CHEMBL5303304	HEK-293T	9
-	10.6019/CHEMBL5303304	U2OS	9
25341110	10.1021/jm5013984	Mus musculus	7
25341110	10.1021/jm5013984	Rattus norvegicus	6
-	10.6019/CHEMBL5303304	Fibroblast	6
25341110	10.1021/jm5013984	Cynomolgus monkey	5
25341110	10.1021/jm5013984	Canis familiaris	5
25341110	10.1021/jm5013984	Mitogen-activated protein kinase kinase kinase 12	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
25341110	10.1021/jm5013984	Proto-oncogene tyrosine-protein kinase Src	2
25341110	10.1021/jm5013984	Unchecked	2
25341110	10.1021/jm5013984	MDCK	2
25341110	10.1021/jm5013984	Tyrosine-protein kinase Lck	1
25341110	10.1021/jm5013984	Ephrin type-A receptor 1	1
25341110	10.1021/jm5013984	Mitogen-activated protein kinase kinase kinase 11	1
25341110	10.1021/jm5013984	Mitogen-activated protein kinase 10	1
25341110	10.1021/jm5013984	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine