Compound Detail

CHEMBL1995813

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

NC1CCCCC1Nc1nccc(-c2c[nH]c3ncccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1995813
Phase	Preclinical
Structure Type	MOL
InChI Key	XPHWIERLJBFPFV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

308.4

MW (Da)

2.70

ALogP

HBA

HBD

92.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H20N6
MW	308.39
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.81

Activity Summary

Ki 87 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.3	8.3	5.0	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	8.3	8.3	5.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	8.2	8.2	6.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.2	8.2	6.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	8.1	8.1	7.9	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	8.0	8.0	10.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.9	7.9	12.6	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	7.8	7.8	15.8	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.6	7.6	25.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.5	7.5	31.6	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	7.5	7.5	31.6	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.5	7.5	31.6	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.4	7.4	39.8	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.4	7.4	39.8	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	7.4	7.4	39.8	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	7.4	7.4	39.8	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.2	7.2	63.1	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.1	7.1	79.4	1
Protein kinase C zeta type CHEMBL3438	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	7.0	7.0	100.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.0	7.0	100.0	1
Testis-specific serine/threonine-protein kinase 2 CHEMBL6014	Ki	7.0	7.0	100.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.9	6.9	125.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.9	6.9	125.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.9	6.9	125.9	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.8	6.8	158.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	6.8	6.8	158.5	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.8	6.8	158.5	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.8	6.8	158.5	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.8	6.8	158.5	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.8	6.8	158.5	1
Protein kinase C delta type CHEMBL2996	Ki	6.7	6.7	199.5	1
Protein kinase C iota type CHEMBL2598	Ki	6.7	6.7	199.5	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.6	6.6	251.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.6	6.6	251.2	1
Protein kinase C gamma type CHEMBL2938	Ki	6.6	6.6	251.2	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.6	6.6	251.2	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	6.5	6.5	316.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.5	6.5	316.2	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.5	6.5	316.2	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.5	6.5	316.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-1 receptor-associated kinase 4	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Testis-specific serine/threonine-protein kinase 1	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine