Compound Detail

CHEMBL234085

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CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL234085
Phase	Preclinical
Structure Type	MOL
InChI Key	UJLAWZDWDVHWOW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

312.4

MW (Da)

1.54

ALogP

HBA

HBD

88.9

PSA (Å²)

0.93

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	C16H20N6O
MW	312.38
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-1.14

Activity Summary

Ki 16 meas. best 8.4

IC50 9 meas. best 9.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	9.14	8.2433	0.7	3
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	8.4	8.4	4.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	8.3	8.3	5.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	8.3	7.76	5.0	3
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	8.3	7.55	5.0	3
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	7.3	7.3	50.1	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.6	6.6	251.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.6	6.6	251.2	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.4	6.4	398.1	1
MAP/microtubule affinity-regulating kinase 4 CHEMBL5754	Ki	6.2	6.2	631.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Ki	5.9	5.9	1258.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.8	5.8	1584.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.4	5.4	3981.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.3	5.3	5011.9	1
Protein kinase C delta type CHEMBL2996	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	0.72	nM	9.14	Enzyme Activity Inhibitory Assay: Kinase Assay:Preparation of buffers, the buffe...	-
Tyrosine-protein kinase JAK3	IC50	=	3.5	nM	8.46	Measurement of Inhibitory Activity Against JAK3 and BTK Enzymes: JAK3 and BTK ki...	-
Tyrosine-protein kinase JAK2	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK1	IC50	=	5.0	nM	8.3	Enzyme Activity Inhibitory Assay: Kinase Assay:Preparation of buffers, the buffe...	-
Tyrosine-protein kinase JAK2	IC50	=	5.0	nM	8.3	Enzyme Activity Inhibitory Assay: Kinase Assay:Preparation of buffers, the buffe...	-
Tyrosine-protein kinase JAK3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK1	IC50	=	30.0	nM	7.52	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK1	IC50	=	35.0	nM	7.46	Inhibition of JAK: The study of the effect of compounds on the activity of purif...	-
Tyrosine-protein kinase JAK2	IC50	=	35.0	nM	7.46	Inhibition of JAK: The study of the effect of compounds on the activity of purif...	-
Non-receptor tyrosine-protein kinase TYK2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	IC50	=	74.0	nM	7.13	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Tyrosine-protein kinase JAK2	IC50	=	130.0	nM	6.89	Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase SIK2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine