Compound Detail

CHEMBL3770186

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CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3770186
Phase	Preclinical
Structure Type	MOL
InChI Key	RYCBSFIKWACFBY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.1

MW (Da)

5.04

ALogP

HBA

HBD

88.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.66

IC50 2 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	7.66	7.65	22.0	2
Serine/threonine-protein kinase N1 CHEMBL3384	Ki	7.64	7.64	23.0	1
Serine/threonine-protein kinase PAK 2 CHEMBL4487	Ki	7.32	7.32	48.0	1
Serine/threonine-protein kinase PAK 1/PAK 2 CHEMBL3885636	IC50	6.66	6.66	220.0	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	IC50	6.65	6.65	222.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.62	5.62	2400.0	1

Parameter	Value	Units	Species
Cmax	16000.0	nM	Mus musculus
Cmax	4000.0	nM	Rattus norvegicus
Fu	0.017	-	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PAK 1	Ki	=	22.0	nM	7.66	Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-la...	26713112
Serine/threonine-protein kinase PAK 1	Ki	=	23.0	nM	7.64	Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 ...	27167326
Serine/threonine-protein kinase N1	Ki	=	23.0	nM	7.64	Inhibition of PAK1 (unknown origin)	25415869
Serine/threonine-protein kinase PAK 2	Ki	=	48.0	nM	7.32	Inhibition of human recombinant PAK2 assessed as phosphorylation of coumarin lab...	27167326
Serine/threonine-protein kinase PAK 1/PAK 2	IC50	=	220.0	nM	6.66	Inhibition of PAK1/2 in human EBC1 cells assessed as phosphorylation of MEK1 at ...	27167326
Serine/threonine-protein kinase PAK 1	IC50	=	222.0	nM	6.65	Inhibition of PAK1 in human EBC1 cells assessed as reduction in levels of MEK ph...	26713112
Serine/threonine-protein kinase PAK 4	Ki	=	2400.0	nM	5.62	Inhibition of PAK4 (unknown origin)	25415869

PubMed	DOI	Target Context	# Activities
27167326	10.1021/acs.jmedchem.6b00638	Mus musculus	6
27167326	10.1021/acs.jmedchem.6b00638	Rattus norvegicus	6
25415869	10.1021/jm501613q	Unchecked	5
25415869	10.1021/jm501613q	Serine/threonine-protein kinase N1	3
25415869	10.1021/jm501613q	Serine/threonine-protein kinase B-raf	2
26713112	10.1021/acsmedchemlett.5b00398	Serine/threonine-protein kinase PAK 1	2
25415869	10.1021/jm501613q	Mitogen-activated protein kinase kinase kinase kinase 4	2
25415869	10.1021/jm501613q	Tyrosine-protein kinase Lyn	2
25415869	10.1021/jm501613q	Cyclin-dependent kinase 5/CDK5 activator 1	2
25415869	10.1021/jm501613q	Serine/threonine-protein kinase PAK 4	2
28814374	10.1016/j.ejmech.2017.07.043	Serine/threonine-protein kinase PAK 1	1
25415869	10.1021/jm501613q	Activin receptor type-1	1
25415869	10.1021/jm501613q	RAC-beta serine/threonine-protein kinase	1
25415869	10.1021/jm501613q	Mitogen-activated protein kinase 12	1
25415869	10.1021/jm501613q	Activin receptor type-1B	1
32846314	10.1016/j.ejmech.2020.112517	Serine/threonine-protein kinase PAK 1	1
26713112	10.1021/acsmedchemlett.5b00398	Voltage-gated inwardly rectifying potassium channel KCNH2	1
27167326	10.1021/acs.jmedchem.6b00638	Molecular identity unknown	1
27167326	10.1021/acs.jmedchem.6b00638	Serine/threonine-protein kinase PAK 2	1
27167326	10.1021/acs.jmedchem.6b00638	Serine/threonine-protein kinase PAK 1/PAK 2	1

Data from ChEMBL 36 via Core Engine