Compound Detail

CHEMBL2002726

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Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2002726
Phase	Preclinical
Structure Type	MOL
InChI Key	BPNUQXPIQBZCMR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

358.4

MW (Da)

3.88

ALogP

HBA

HBD

76.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C22H22N4O
MW	358.45
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-0.96

Activity Summary

Ki 83 meas. best 8.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	8.2	8.2	6.3	1
Protein kinase C delta type CHEMBL2996	Ki	8.1	8.1	7.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	8.0	8.0	10.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.9	7.9	12.6	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.7	7.7	19.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.7	7.7	19.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.7	7.7	19.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	7.6	7.6	25.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.5	7.5	31.6	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	7.4	7.4	39.8	1
Ribosomal protein S6 kinase alpha-4 CHEMBL3125	Ki	7.4	7.4	39.8	1
Misshapen-like kinase 1 CHEMBL5518	Ki	7.3	7.3	50.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	7.2	7.2	63.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.2	7.2	63.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.2	7.2	63.1	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.1	7.1	79.4	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.0	7.0	100.0	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	6.9	6.9	125.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.8	6.8	158.5	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.8	6.8	158.5	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.7	6.7	199.5	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.7	6.7	199.5	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.6	6.6	251.2	1
Protein kinase C gamma type CHEMBL2938	Ki	6.6	6.6	251.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.6	6.6	251.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.6	6.6	251.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.5	6.5	316.2	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	6.5	6.5	316.2	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.5	6.5	316.2	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.5	6.5	316.2	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.4	6.4	398.1	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.4	6.4	398.1	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	6.3	6.3	501.2	1
Aurora kinase B CHEMBL2185	Ki	6.3	6.3	501.2	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.3	6.3	501.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.2	6.2	631.0	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.2	6.2	631.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	6.2	6.2	631.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.2	6.2	631.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-4	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-gamma serine/threonine-protein kinase	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	HEK-293T	5
-	10.6019/CHEMBL5303304	U2OS	3
-	10.6019/CHEMBL5303304	Fibroblast	3

Data from ChEMBL 36 via Core Engine