Compound Detail

CHEMBL5278476

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Nc1ncc(-c2cc(C3CC3)cc(N3C[C@@H]4C[C@H]3CO4)c2)nc1OC(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5278476
Phase	Preclinical
Structure Type	MOL
InChI Key	PWQYILBUZALMLM-GJZGRUSLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

3.18

ALogP

HBA

HBD

73.5

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 7.33

EC50 1 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389	IC50	7.33	7.33	47.0	1
Mitogen-activated protein kinase kinase kinase 13 CHEMBL1163124	IC50	6.96	6.96	111.0	1
Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389	EC50	6.04	6.04	902.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 12	IC50	=	47.0	nM	7.33	Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) ex...	36469401
Mitogen-activated protein kinase kinase kinase 13	IC50	=	111.0	nM	6.96	Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) ex...	36469401
Mitogen-activated protein kinase kinase kinase 12	EC50	=	902.0	nM	6.04	Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-...	36469401

PubMed	DOI	Target Context	# Activities
36469401	10.1021/acs.jmedchem.2c01056	Mitogen-activated protein kinase kinase kinase 12	2
36469401	10.1021/acs.jmedchem.2c01056	Mitogen-activated protein kinase kinase kinase 13	1
36469401	10.1021/acs.jmedchem.2c01056	Unchecked	1

Data from ChEMBL 36 via Core Engine