Compound Detail

CHEMBL1682345

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c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1682345
Phase	Preclinical
Structure Type	MOL
InChI Key	GVMDVMPNOAVKJR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

275.3

MW (Da)

2.87

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	-2.05

Activity Summary

Ki 41 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.5	7.255	31.6	2
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.41	7.055	39.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.4	7.4	39.8	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.3	7.3	50.1	1
Aurora kinase B CHEMBL2185	Ki	7.14	6.67	73.0	2
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	7.0	7.0	100.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.0	7.0	100.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.9	6.9	125.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.55	6.525	284.0	2
Death-associated protein kinase 3 CHEMBL2468	Ki	6.5	6.5	316.2	1
Aurora kinase A CHEMBL4722	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.1	6.1	794.3	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.1	6.1	794.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.04	5.82	923.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.0	6.0	1000.0	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.0	6.0	1000.0	1
Protein kinase C delta type CHEMBL2996	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.9	5.9	1258.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.6	5.6	2511.9	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	5.6	5.6	2511.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.5	5.5	3162.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.4	5.4	3981.1	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.4	5.4	3981.1	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	39.0	nM	7.41	Inhibition of GSK3-beta after 1 hr	21282054
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	73.0	nM	7.14	Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrat...	21282054
Rho-associated protein kinase 2	Ki	=	97.0	nM	7.01	Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate	21282054
Mitogen-activated protein kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	284.0	nM	6.55	Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate	21282054
Tyrosine-protein kinase JAK2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	630.96	nM	6.2	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