Compound Detail

CHEMBL1682358

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Nc1n[nH]c2ccc(-c3cc(Cc4ccccc4)no3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1682358
Phase	Preclinical
Structure Type	MOL
InChI Key	XFHCSNRQFQRLHZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

290.3

MW (Da)

3.39

ALogP

HBA

HBD

80.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H14N4O
MW	290.33
Aromatic Rings	4
Heavy Atoms	22
NP-Likeness	-1.11

Activity Summary

Ki 17 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.8	7.8	16.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.8	7.7	16.0	2
Aurora kinase B CHEMBL2185	Ki	7.58	7.58	26.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.5	7.5	31.6	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.8	6.575	158.5	2
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.7	6.7	199.5	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.3	6.3	501.2	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.0	6.0	1000.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	5.8	5.8	1584.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.48	5.48	3291.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.45	5.45	3588.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.29	5.29	5155.0	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	16.0	nM	7.8	Inhibition of JAK2 after 1 hr using biotinylated PDKtide as substrate	21282054
Rho-associated protein kinase 2	Ki	=	16.0	nM	7.8	Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate	21282054
Rho-associated protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	26.0	nM	7.58	Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrat...	21282054
Cell division cycle 7-related protein kinase	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	450.0	nM	6.35	Inhibition of GSK3-beta after 1 hr	21282054
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	3291.0	nM	5.48	Inhibition of KDR after 1 hr	21282054
Serine/threonine-protein kinase PAK 4	Ki	=	3588.0	nM	5.45	Inhibition of Pak4 after 1 hr using biotinylated L15 peptide as substrate	21282054
Serine/threonine-protein kinase pim-1	Ki	=	5155.0	nM	5.29	Inhibition of Pim1 after 1 hr using biotinylated AL1peptide as substrate	21282054
Interleukin-1 receptor-associated kinase 4	Ki	=	6309.57	nM	5.2	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