Compound Detail

CHEMBL5631570

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CC1CCC(C)Oc2ccnc3[nH]c(=O)n(c23)-c2nc(c(C(N)=O)cc2F)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5631570
Phase	Preclinical
Structure Type	MOL
InChI Key	NHUUGFXCEGPDQR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

1.68

ALogP

HBA

HBD

125.1

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C theta type CHEMBL3920	IC50	9.05	8.485	0.9	2
Protein kinase C alpha type CHEMBL299	IC50	7.31	6.76	49.0	2

Parameter	Value	Units	Species
F	69.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C theta type	IC50	=	0.9	nM	9.05	Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP	38307441
Protein kinase C theta type	IC50	=	12.0	nM	7.92	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	=	620.0	nM	6.21	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	4
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