Compound Detail

CHEMBL1995211

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CC(C)(C)Nc1ncnc2[nH]cc(-c3ccccc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1995211
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDPGLLQANLROFM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

266.4

MW (Da)

3.84

ALogP

HBA

HBD

53.6

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H18N4
MW	266.35
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-0.59

Activity Summary

Ki 29 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.5	7.5	31.6	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.5	7.5	31.6	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.0	7.0	100.0	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.8	6.8	158.5	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.5	6.5	316.2	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.5	6.5	316.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.5	6.5	316.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.4	6.4	398.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.3	6.3	501.2	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.2	6.2	631.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.2	6.2	631.0	1
Protein kinase C theta type CHEMBL3920	Ki	6.2	6.2	631.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.2	6.2	631.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.1	6.1	794.3	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.9	5.9	1258.9	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	5.8	5.8	1584.9	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	5.8	5.8	1584.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.7	5.7	1995.3	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.6	5.6	2511.9	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.5	5.5	3162.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	316.23	nM	6.5	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...	-
Rho-associated protein kinase 1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C theta type	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit alpha	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine