Compound Detail

CHEMBL210390

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Nc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210390
Phase	Preclinical
Structure Type	MOL
InChI Key	OARXLGLBMAHALM-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.5

MW (Da)

4.31

ALogP

HBA

HBD

102.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	8.47	7.4175	3.4	4
cAMP-dependent protein kinase (PKA) CHEMBL2094138	IC50	8.1	8.1	8.0	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	IC50	7.68	7.68	21.0	1
Cyclin-dependent kinase 1 CHEMBL308	IC50	7.66	7.66	22.0	1
Protein kinase C gamma type CHEMBL2938	IC50	7.51	7.51	31.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	7.12	7.12	76.0	1
MIA PaCa-2 CHEMBL614725	IC50	7.0	7.0	100.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.32	6.32	480.0	1
Casein kinase II CHEMBL2095191	IC50	6.21	6.21	620.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	5.92	5.92	1200.0	1
Protein kinase C epsilon type CHEMBL3582	IC50	5.08	5.08	8300.0	1

Parameter	Value	Units	Species
AUC	-	ng.hr.mL-1	Mus musculus
AUC	6900.0	ng.hr.mL-1	Mus musculus
CL	12.1	L/hr	Mus musculus
F	-	%	Mus musculus
T1/2	0.7	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAC-alpha serine/threonine-protein kinase	IC50	=	3.4	nM	8.47	Inhibition of Akt1 at 5 uM ATP	16603355
RAC-alpha serine/threonine-protein kinase	IC50	=	3.4	nM	8.47	Inhibition of Akt	19497644
cAMP-dependent protein kinase (PKA)	IC50	=	8.0	nM	8.1	Inhibition of PKA at 5 uM ATP	16603355
RAC-beta serine/threonine-protein kinase	IC50	=	21.0	nM	7.68	Inhibition of Akt2 at 5 uM ATP	16603355
Cyclin-dependent kinase 1	IC50	=	22.0	nM	7.66	Inhibition of CDK1 at 5 uM ATP	16603355
Protein kinase C gamma type	IC50	=	31.0	nM	7.51	Inhibition of PKC gamma at 5 uM ATP	16603355
RAC-gamma serine/threonine-protein kinase	IC50	=	76.0	nM	7.12	Inhibition of Akt3 at 5 uM ATP	16603355
MIA PaCa-2	IC50	=	100.0	nM	7.0	Antiproliferative activity against human MiaPaCa2 cells by MTT assay	16603355
RAC-alpha serine/threonine-protein kinase	IC50	=	200.0	nM	6.7	Antiproliferative activity against mouse FL5.12 cells overexpressing Akt1 by MTT...	16603355
Proto-oncogene tyrosine-protein kinase Src	IC50	=	480.0	nM	6.32	Inhibition of SRC at 5 uM ATP	16603355
Casein kinase II	IC50	=	620.0	nM	6.21	Inhibition of CK2 at 5 uM ATP	16603355
RAC-alpha serine/threonine-protein kinase	IC50	=	930.0	nM	6.03	Inhibition of GSK3 phosphorylation	16603355
Mitogen-activated protein kinase 1	IC50	=	1200.0	nM	5.92	Inhibition of ERK2 at 5 uM ATP	16603355
Protein kinase C epsilon type	IC50	=	8300.0	nM	5.08	Inhibition of PKC epsilon at 5 uM ATP	16603355

PubMed	DOI	Target Context	# Activities
16603355	10.1016/j.bmcl.2006.03.041	Mus musculus	7
16603355	10.1016/j.bmcl.2006.03.041	RAC-alpha serine/threonine-protein kinase	3
16603355	10.1016/j.bmcl.2006.03.041	MIA PaCa-2	2
16603355	10.1016/j.bmcl.2006.03.041	RAC-beta serine/threonine-protein kinase	1
16603355	10.1016/j.bmcl.2006.03.041	RAC-gamma serine/threonine-protein kinase	1
16603355	10.1016/j.bmcl.2006.03.041	cAMP-dependent protein kinase (PKA)	1
16603355	10.1016/j.bmcl.2006.03.041	Protein kinase C gamma type	1
16603355	10.1016/j.bmcl.2006.03.041	Protein kinase C epsilon type	1
16603355	10.1016/j.bmcl.2006.03.041	Cyclin-dependent kinase 1	1
16603355	10.1016/j.bmcl.2006.03.041	Mitogen-activated protein kinase 1	1
16603355	10.1016/j.bmcl.2006.03.041	Casein kinase II	1
16603355	10.1016/j.bmcl.2006.03.041	Proto-oncogene tyrosine-protein kinase Src	1
19497644	10.1016/j.ejmech.2009.04.050	RAC-alpha serine/threonine-protein kinase	1

Data from ChEMBL 36 via Core Engine