Compound Detail

CHEMBL1682341

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c1ccc(Cc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1682341
Phase	Preclinical
Structure Type	MOL
InChI Key	VSVKFEMFAYXZKR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

275.3

MW (Da)

2.73

ALogP

HBA

HBD

59.4

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H13N5
MW	275.31
Aromatic Rings	4
Heavy Atoms	21
NP-Likeness	-2.03

Activity Summary

Ki 27 meas. best 7.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.75	7.575	18.0	2
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.2	7.2	63.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.2	7.2	63.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.5	6.5	316.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.5	6.5	316.2	1
Aurora kinase B CHEMBL2185	Ki	6.4	6.1	398.1	2
Death-associated protein kinase 3 CHEMBL2468	Ki	6.4	6.4	398.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.27	6.27	542.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.1	5.995	794.3	2
Aurora kinase A CHEMBL4722	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.6	5.6	2511.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.6	5.6	2511.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.6	5.6	2511.9	1
Protein kinase C delta type CHEMBL2996	Ki	5.4	5.4	3981.1	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	5.4	5.4	3981.1	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.4	5.4	3981.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Ki	=	18.0	nM	7.75	Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate	21282054
Rho-associated protein kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	542.0	nM	6.27	Inhibition of GSK3-beta after 1 hr	21282054
Cyclin-dependent kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	1282.0	nM	5.89	Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate	21282054
Aurora kinase B	Ki	=	1577.0	nM	5.8	Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrat...	21282054
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
21282054	10.1016/j.bmcl.2011.01.007	Aurora kinase B	1
21282054	10.1016/j.bmcl.2011.01.007	Epidermal growth factor receptor	1
21282054	10.1016/j.bmcl.2011.01.007	Glycogen synthase kinase-3 beta	1
21282054	10.1016/j.bmcl.2011.01.007	Tyrosine-protein kinase JAK2	1
21282054	10.1016/j.bmcl.2011.01.007	Vascular endothelial growth factor receptor 2	1
21282054	10.1016/j.bmcl.2011.01.007	Serine/threonine-protein kinase PAK 4	1
21282054	10.1016/j.bmcl.2011.01.007	Serine/threonine-protein kinase pim-1	1
21282054	10.1016/j.bmcl.2011.01.007	Rho-associated protein kinase 2	1

Data from ChEMBL 36 via Core Engine