Compound Detail

CHEMBL5439601

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COc1cc(-n2cnc3cc(N4CCOCC4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5439601
Phase	Preclinical
Structure Type	MOL
InChI Key	RJLWSBWYWAAETQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.4

MW (Da)

3.17

ALogP

HBA

HBD

77.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase SIK3 CHEMBL6149	IC50	7.46	7.46	34.4	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	IC50	6.93	6.93	116.8	1
Serine/threonine-protein kinase SIK1 CHEMBL6082	IC50	6.31	6.31	490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase SIK3	IC50	=	34.4	nM	7.46	Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate...	38552030
Serine/threonine-protein kinase SIK2	IC50	=	116.8	nM	6.93	Inhibition of full length human SIK2 using AMARA peptide as substrate incubated ...	38552030
Serine/threonine-protein kinase SIK1	IC50	=	490.0	nM	6.31	Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) exp...	38552030

PubMed	DOI	Target Context	# Activities
38552030	10.1021/acs.jmedchem.3c02246	Serine/threonine-protein kinase SIK1	1
38552030	10.1021/acs.jmedchem.3c02246	Serine/threonine-protein kinase SIK2	1
38552030	10.1021/acs.jmedchem.3c02246	Serine/threonine-protein kinase SIK3	1

Data from ChEMBL 36 via Core Engine