Compound Detail

CHEMBL378963

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N[C@H](COc1cnc(Cl)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL378963
Phase	Preclinical
Structure Type	MOL
InChI Key	KLSYPIQWMFSSJW-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.9

MW (Da)

5.38

ALogP

HBA

HBD

76.8

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	8.74	7.06	1.8	4
cAMP-dependent protein kinase (PKA) CHEMBL2094138	IC50	8.3	8.3	5.0	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	IC50	8.3	8.3	5.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	7.14	7.14	73.0	1
Protein kinase C gamma type CHEMBL2938	IC50	6.27	6.27	540.0	1
Cyclin-dependent kinase 1 CHEMBL308	IC50	6.06	6.06	870.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	4.92	4.92	12100.0	1
Casein kinase II CHEMBL2095191	IC50	4.9	4.9	12700.0	1
MIA PaCa-2 CHEMBL614725	IC50	4.88	4.88	13300.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAC-alpha serine/threonine-protein kinase	IC50	=	1.8	nM	8.74	Inhibition of Akt1 at 5 uM ATP	16603355
RAC-alpha serine/threonine-protein kinase	IC50	=	1.8	nM	8.74	Inhibition of Akt	19497644
RAC-beta serine/threonine-protein kinase	IC50	=	5.0	nM	8.3	Inhibition of Akt2 at 5 uM ATP	16603355
cAMP-dependent protein kinase (PKA)	IC50	=	5.0	nM	8.3	Inhibition of PKA at 5 uM ATP	16603355
RAC-gamma serine/threonine-protein kinase	IC50	=	73.0	nM	7.14	Inhibition of Akt3 at 5 uM ATP	16603355
Protein kinase C gamma type	IC50	=	540.0	nM	6.27	Inhibition of PKC gamma at 5 uM ATP	16603355
Cyclin-dependent kinase 1	IC50	=	870.0	nM	6.06	Inhibition of CDK1 at 5 uM ATP	16603355
RAC-alpha serine/threonine-protein kinase	IC50	=	3000.0	nM	5.52	Inhibition of GSK3 phosphorylation	16603355
RAC-alpha serine/threonine-protein kinase	IC50	=	5700.0	nM	5.24	Antiproliferative activity against mouse FL5.12 cells overexpressing Akt1 by MTT...	16603355
Proto-oncogene tyrosine-protein kinase Src	IC50	=	12100.0	nM	4.92	Inhibition of SRC at 5 uM ATP	16603355
Casein kinase II	IC50	=	12700.0	nM	4.9	Inhibition of CK2 at 5 uM ATP	16603355
MIA PaCa-2	IC50	=	13300.0	nM	4.88	Antiproliferative activity against human MiaPaCa2 cells by MTT assay	16603355
Mitogen-activated protein kinase 1	IC50	=	37000.0	nM	4.43	Inhibition of ERK2 at 5 uM ATP	16603355

PubMed	DOI	Target Context	# Activities
16603355	10.1016/j.bmcl.2006.03.041	RAC-alpha serine/threonine-protein kinase	3
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
16603355	10.1016/j.bmcl.2006.03.041	MIA PaCa-2	1
19497644	10.1016/j.ejmech.2009.04.050	RAC-alpha serine/threonine-protein kinase	1

Data from ChEMBL 36 via Core Engine