Compound Detail

CHEMBL4649318

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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4649318
Phase	Preclinical
Structure Type	MOL
InChI Key	CYUJWTUNNJDJKV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.6

MW (Da)

4.12

ALogP

HBA

HBD

77.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase DCLK1 CHEMBL5683	IC50	6.39	6.39	411.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	5.92	5.92	1200.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase DCLK1	IC50	=	411.0	nM	6.39	Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid...	32530623
Bromodomain-containing protein 4	IC50	=	1200.0	nM	5.92	Inhibition of BRD4 bromodomain 1 (unknown origin) by AlphaScreen displacement as...	32530623
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	1900.0	nM	5.72	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	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine