Compound Detail

CHEMBL4648947

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CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4648947
Phase	Preclinical
Structure Type	MOL
InChI Key	WWDLVMCJDNTBPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

501.6

MW (Da)

4.51

ALogP

HBA

HBD

77.1

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase DCLK1 CHEMBL5683	IC50	7.5	7.5	32.0	1
Mitogen-activated protein kinase 7 CHEMBL5332	IC50	6.65	6.65	222.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	6.13	6.13	743.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase DCLK1	IC50	=	32.0	nM	7.5	Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid...	32530623
Mitogen-activated protein kinase 7	IC50	=	222.0	nM	6.65	Inhibition of ERK5 in human HeLa cells assessed as reduction in EGF-induced ERK5...	32530623
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	743.0	nM	6.13	Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r...	32530623

PubMed	DOI	Target Context	# Activities
32530623	10.1021/acs.jmedchem.0c00596	Serine/threonine-protein kinase DCLK1	1
32530623	10.1021/acs.jmedchem.0c00596	Leucine-rich repeat serine/threonine-protein kinase 2	1
32530623	10.1021/acs.jmedchem.0c00596	Mitogen-activated protein kinase 7	1

Data from ChEMBL 36 via Core Engine