Compound Detail

CHEMBL5631904

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CC1CCC(C)n2ccc(=O)c3cc(F)c(nc32)-n2c(=O)[nH]c3nccc(c32)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5631904
Phase	Preclinical
Structure Type	MOL
InChI Key	XQBPWCQPNPQVID-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.4

MW (Da)

2.68

ALogP

HBA

HBD

94.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C theta type CHEMBL3920	IC50	7.77	7.77	17.0	1
Protein kinase C alpha type CHEMBL299	IC50	7.31	6.785	49.0	2

Parameter	Value	Units	Species
CL	41.0	mL.min-1.kg-1	Rattus norvegicus
F	40.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C theta type	IC50	=	17.0	nM	7.77	Inhibition of PKC theta in TCR-stimulated human PBMC assessed as inhibition of I...	38307441
Protein kinase C alpha type	IC50	=	49.0	nM	7.31	Inhibition of PKC alpha (unknown origin) in presence of ATP at Km	38307441
Protein kinase C alpha type	IC50	=	550.0	nM	6.26	Inhibition of PKC alpha (unknown origin) in presence of 1 mM ATP	38307441

PubMed	DOI	Target Context	# Activities
38307441	10.1016/j.bmcl.2024.129630	ADMET	6
38307441	10.1016/j.bmcl.2024.129630	Protein kinase C theta type	3
38307441	10.1016/j.bmcl.2024.129630	Protein kinase C alpha type	2
38307441	10.1016/j.bmcl.2024.129630	No relevant target	1

Data from ChEMBL 36 via Core Engine