Compound Detail

CHEMBL3800585

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C[C@H]1CN(c2cccc3nc(-c4nc(-c5cc(C(=O)N(C)C)ccn5)cnc4N)n(C)c23)CCN1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3800585
Phase	Preclinical
Structure Type	MOL
InChI Key	FBTRDJIPJVBTHV-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.6

MW (Da)

2.17

ALogP

HBA

HBD

118.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.52

EC50 2 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293	EC50	9.22	9.22	0.6	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	8.52	8.52	3.0	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	8.52	8.52	3.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.55	6.55	280.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.43	6.43	370.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	IC50	6.16	6.16	690.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	6.14	6.14	730.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.77	5.77	1700.0	1

Parameter	Value	Units	Species
CL	32.0	mL.min-1.g-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-interacting serine/threonine-protein kinase 1/2	EC50	=	0.6	nM	9.22	Inhibition of MNK1/2 in human KMS11-luc cells assessed as inhibition of EIF4E ph...	27002243
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	3.0	nM	8.52	Inhibition of ERK2-activated full length wild type MNK1a (unknown origin) using ...	27002243
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	3.0	nM	8.52	Inhibition of N-terminal 6His-tagged recombinant human full length wild type MNK...	27002243
Receptor-type tyrosine-protein kinase FLT3	IC50	=	280.0	nM	6.55	Inhibition of FLT3 (unknown origin)	27002243
Rho-associated protein kinase 2	IC50	=	370.0	nM	6.43	Inhibition of ROCK2 (unknown origin)	27002243
Calcium/calmodulin-dependent protein kinase type II subunit delta	IC50	=	690.0	nM	6.16	Inhibition of CAMK2D (unknown origin)	27002243
Serine/threonine-protein kinase pim-2	IC50	=	730.0	nM	6.14	Inhibition of PIM2 (unknown origin)	27002243
NON-PROTEIN TARGET	EC50	=	1700.0	nM	5.77	Antiproliferative activity against luciferase expressing human KMS11 cells after...	27002243

PubMed	DOI	Target Context	# Activities
27002243	10.1021/acs.jmedchem.5b01657	ADMET	3
27002243	10.1021/acs.jmedchem.5b01657	No relevant target	2
27002243	10.1021/acs.jmedchem.5b01657	Liver microsome	2
27002243	10.1021/acs.jmedchem.5b01657	MAP kinase-interacting serine/threonine-protein kinase 1	1
27002243	10.1021/acs.jmedchem.5b01657	MAP kinase-interacting serine/threonine-protein kinase 2	1
27002243	10.1021/acs.jmedchem.5b01657	Cyclin-dependent kinase 1	1
27002243	10.1021/acs.jmedchem.5b01657	Cyclin-dependent kinase 2	1
27002243	10.1021/acs.jmedchem.5b01657	MAP kinase-interacting serine/threonine-protein kinase 1/2	1
27002243	10.1021/acs.jmedchem.5b01657	Cyclin-dependent kinase 9	1
27002243	10.1021/acs.jmedchem.5b01657	NON-PROTEIN TARGET	1
27002243	10.1021/acs.jmedchem.5b01657	Calcium/calmodulin-dependent protein kinase type II subunit delta	1
27002243	10.1021/acs.jmedchem.5b01657	Receptor-type tyrosine-protein kinase FLT3	1
27002243	10.1021/acs.jmedchem.5b01657	Serine/threonine-protein kinase pim-2	1
27002243	10.1021/acs.jmedchem.5b01657	Rho-associated protein kinase 2	1

Data from ChEMBL 36 via Core Engine