Compound Detail

CHEMBL213618

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CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213618
Phase	Preclinical
Structure Type	MOL
InChI Key	HHOVRZGUSBMKKU-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.4

MW (Da)

3.85

ALogP

HBA

HBD

92.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 10.0

EC50 4 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase (PKA) CHEMBL2094138	IC50	10.0	10.0	0.1	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	IC50	8.59	8.555	2.6	2
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	8.22	8.22	6.0	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	IC50	7.64	7.64	23.0	1
Protein kinase C alpha type CHEMBL299	IC50	7.18	7.18	66.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.96	6.96	110.0	1
Serine/threonine-protein kinase AKT CHEMBL2111353	EC50	6.8	6.5767	160.0	3
Mitogen-activated protein kinase 3 CHEMBL3385	IC50	6.4	6.4	400.0	1
DOV13 CHEMBL615004	EC50	6.0	6.0	1000.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.96	5.96	1100.0	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	IC50	5.1	5.1	8000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP-dependent protein kinase (PKA)	IC50	=	0.1	nM	10.0	Inhibition of PKA	16765046
RAC-gamma serine/threonine-protein kinase	IC50	=	2.6	nM	8.59	Inhibition of AKT3 in presence of 0.2 uM ATP	16765046
RAC-gamma serine/threonine-protein kinase	IC50	=	3.0	nM	8.52	Inhibition of AKT3	16765046
RAC-alpha serine/threonine-protein kinase	IC50	=	6.0	nM	8.22	Inhibition of AKT1	16765046
RAC-beta serine/threonine-protein kinase	IC50	=	23.0	nM	7.64	Inhibition of AKT2	16765046
Protein kinase C alpha type	IC50	=	66.0	nM	7.18	Inhibition of PKCa	16765046
Mast/stem cell growth factor receptor Kit	IC50	=	110.0	nM	6.96	Inhibition of Kit	16765046
Serine/threonine-protein kinase AKT	EC50	=	160.0	nM	6.8	Activity against AKT-mediated PRAS40 T246P phosphorylation in human DOV13 cell l...	16765046
Serine/threonine-protein kinase AKT	EC50	=	320.0	nM	6.5	Activity against AKT-mediated GSK3 S9P phosphorylation in human DOV13 cell line	16765046
Serine/threonine-protein kinase AKT	EC50	=	370.0	nM	6.43	Activity against AKT-mediated S6RP S235/236P phosphorylation in human DOV13 cell...	16765046
Mitogen-activated protein kinase 3	IC50	=	400.0	nM	6.4	Inhibition of ERK1	16765046
DOV13	EC50	=	1000.0	nM	6.0	Antiproliferative activity against human DOV13 cell line	16765046
Hepatocyte growth factor receptor	IC50	=	1100.0	nM	5.96	Inhibition of Met	16765046
Calcium/calmodulin-dependent protein kinase type II subunit alpha	IC50	=	8000.0	nM	5.1	Inhibition of CamK2alpha	16765046

PubMed	DOI	Target Context	# Activities
16765046	10.1016/j.bmcl.2006.05.092	Serine/threonine-protein kinase AKT	5
16765046	10.1016/j.bmcl.2006.05.092	cAMP-dependent protein kinase (PKA)	3
16765046	10.1016/j.bmcl.2006.05.092	RAC-gamma serine/threonine-protein kinase	2
16765046	10.1016/j.bmcl.2006.05.092	DOV13	1
16765046	10.1016/j.bmcl.2006.05.092	Epidermal growth factor receptor	1
16765046	10.1016/j.bmcl.2006.05.092	RAF proto-oncogene serine/threonine-protein kinase	1
16765046	10.1016/j.bmcl.2006.05.092	Glycogen synthase kinase-3	1
16765046	10.1016/j.bmcl.2006.05.092	Mitogen-activated protein kinase 3	1
16765046	10.1016/j.bmcl.2006.05.092	Calcium/calmodulin-dependent protein kinase type II subunit alpha	1
16765046	10.1016/j.bmcl.2006.05.092	Protein kinase C alpha type	1
16765046	10.1016/j.bmcl.2006.05.092	Hepatocyte growth factor receptor	1
16765046	10.1016/j.bmcl.2006.05.092	Mast/stem cell growth factor receptor Kit	1
16765046	10.1016/j.bmcl.2006.05.092	RAC-beta serine/threonine-protein kinase	1
16765046	10.1016/j.bmcl.2006.05.092	RAC-alpha serine/threonine-protein kinase	1

Data from ChEMBL 36 via Core Engine