Compound Detail

CHEMBL5268950

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CSc1cc(-c2cnc(N)c(OC(F)F)n2)nc(N2C[C@@H]3C[C@H]2CO3)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5268950
Phase	Preclinical
Structure Type	MOL
InChI Key	XYWGNKCGTAROOP-YUMQZZPRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.4

MW (Da)

1.82

ALogP

HBA

HBD

99.3

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 7.89

EC50 1 meas. best 6.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389	IC50	7.89	7.89	13.0	1
Mitogen-activated protein kinase kinase kinase 13 CHEMBL1163124	IC50	7.35	7.35	45.0	1
Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389	EC50	6.84	6.84	143.0	1

Parameter	Value	Units	Species
CL	5.7	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 12	IC50	=	13.0	nM	7.89	Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) ex...	36469401
Mitogen-activated protein kinase kinase kinase 13	IC50	=	45.0	nM	7.35	Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) ex...	36469401
Mitogen-activated protein kinase kinase kinase 12	EC50	=	143.0	nM	6.84	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	ADMET	2
36469401	10.1021/acs.jmedchem.2c01056	Mitogen-activated protein kinase kinase kinase 13	1

Data from ChEMBL 36 via Core Engine