Compound Detail

CHEMBL1966628

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NC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1966628
Phase	Preclinical
Structure Type	MOL
InChI Key	ADMFLILDQJSEIK-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	-1.07

Activity Summary

Ki 85 meas. best 8.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C delta type CHEMBL2996	Ki	8.5	8.5	3.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	8.5	8.5	3.2	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	8.4	8.4	4.0	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	8.4	8.4	4.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	8.3	8.3	5.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	8.3	8.3	5.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	8.3	8.3	5.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	8.2	8.2	6.3	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	8.2	8.2	6.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	8.2	8.2	6.3	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.8	7.8	15.8	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	7.6	7.6	25.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	7.6	7.6	25.1	1
Protein kinase C zeta type CHEMBL3438	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.5	7.5	31.6	1
Protein kinase C iota type CHEMBL2598	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.4	7.4	39.8	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.3	7.3	50.1	1
Casein kinase I isoform alpha CHEMBL2793	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	7.3	7.3	50.1	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	7.3	7.3	50.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.3	7.3	50.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.2	7.2	63.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	7.2	7.2	63.1	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.2	7.2	63.1	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	7.2	7.2	63.1	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	7.1	7.1	79.4	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.0	7.0	100.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.0	7.0	100.0	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.0	7.0	100.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.0	7.0	100.0	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	7.0	7.0	100.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.9	6.9	125.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.9	6.9	125.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.9	6.9	125.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.8	6.8	158.5	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.8	6.8	158.5	1
Protein kinase C gamma type CHEMBL2938	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	6.7	6.7	199.5	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.6	6.6	251.2	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.6	6.6	251.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C delta type	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C zeta type	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C iota type	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine