Compound Detail

CHEMBL3338837

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CC(C)(N)CNc1nc(-c2ccncc2)nc2cnccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3338837
Phase	Preclinical
Structure Type	MOL
InChI Key	KSKYRXFKNPXFGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

2.24

ALogP

HBA

HBD

89.6

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase LATS1 CHEMBL6167	IC50	8.62	8.62	2.4	2
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.96	7.96	11.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.92	7.92	12.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	IC50	7.24	7.24	58.0	1
Protein kinase C eta type CHEMBL3616	IC50	7.12	7.12	75.0	1
Serine/threonine-protein kinase N1 CHEMBL3384	IC50	7.0	7.0	99.0	1
PBMC CHEMBL613107	IC50	6.53	6.53	296.0	1
Protein kinase C theta type CHEMBL3920	IC50	5.82	5.82	1531.0	1
Serine/threonine-protein kinase LATS CHEMBL4523992	IC50	5.11	5.11	7700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase LATS1	IC50	=	2.4	nM	8.62	Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for ...	-
Serine/threonine-protein kinase LATS1	IC50	=	2.4	nM	8.62	LATS1 Biochemical Caliper Assay: The LATS1 biochemical Caliper assay was perform...	-
Rho-associated protein kinase 2	IC50	=	11.0	nM	7.96	Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as...	25248678
Rho-associated protein kinase 1	IC50	=	12.0	nM	7.92	Inhibition of ROCK-1 (unknown origin)	25248678
Serine/threonine-protein kinase N2	IC50	=	58.0	nM	7.24	Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mi...	25248678
Protein kinase C eta type	IC50	=	75.0	nM	7.12	Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation a...	25248678
Serine/threonine-protein kinase N1	IC50	=	99.0	nM	7.0	Inhibition of PKN-1 (unknown origin)	25248678
PBMC	IC50	=	296.0	nM	6.53	Antimigratory activity against human PBMC assessed as inhibition of MCP1-induced...	25248678
Protein kinase C theta type	IC50	=	1531.0	nM	5.82	Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation...	25248678
Serine/threonine-protein kinase LATS	IC50	=	7700.0	nM	5.11	Inhibition of LATS in human JHH5 cells assessed as reduction in YAP phosphorylat...	-

PubMed	DOI	Target Context	# Activities
25248678	10.1016/j.bmcl.2014.09.002	Rho-associated protein kinase 1	1
25248678	10.1016/j.bmcl.2014.09.002	Rho-associated protein kinase 2	1
25248678	10.1016/j.bmcl.2014.09.002	Serine/threonine-protein kinase N1	1
25248678	10.1016/j.bmcl.2014.09.002	Serine/threonine-protein kinase N2	1
25248678	10.1016/j.bmcl.2014.09.002	Protein kinase C eta type	1
25248678	10.1016/j.bmcl.2014.09.002	Protein kinase C theta type	1
25248678	10.1016/j.bmcl.2014.09.002	PBMC	1

Data from ChEMBL 36 via Core Engine