Compound Detail

CHEMBL2002099

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N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2002099
Phase	Preclinical
Structure Type	MOL
InChI Key	HFNKQEVNSGCOJV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

306.4

MW (Da)

3.47

ALogP

HBA

HBD

83.2

PSA (Å²)

0.80

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	C17H18N6
MW	306.37
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.90

Activity Summary

Ki 61 meas. best 9.1

IC50 5 meas. best 9.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	9.1	8.8	0.8	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.04	8.795	0.9	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	8.48	8.48	3.3	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	7.5	7.25	31.6	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.1	7.05	79.4	2
Activated CDC42 kinase 1 CHEMBL4599	Ki	7.1	6.9	79.4	2
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.0	6.85	100.0	2
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.0	6.85	100.0	2
Death-associated protein kinase 3 CHEMBL2468	Ki	7.0	6.95	100.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.0	6.9	100.0	2
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.9	6.7	125.9	2
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	6.8	6.65	158.5	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.5	6.35	316.2	2
Unchecked CHEMBL612545	IC50	6.42	6.42	380.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.41	6.41	390.0	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	6.4	6.35	398.1	2
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	6.4	6.2	398.1	2
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.3	6.1	501.2	2
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.2	5.95	631.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.1	5.95	794.3	2
Aurora kinase B CHEMBL2185	Ki	6.1	5.95	794.3	2
Aurora kinase A CHEMBL4722	Ki	5.9	5.9	1258.9	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	5.9	5.75	1258.9	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.9	5.9	1258.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.7	1584.9	2
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.8	5.7	1584.9	2
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.8	5.75	1584.9	2
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.8	5.65	1584.9	2
NT-3 growth factor receptor CHEMBL5608	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.6	5.5	2511.9	2
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.6	5.6	2511.9	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.6	5.45	2511.9	2
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.5	5.5	3162.3	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.5	5.45	3162.3	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.4	5.4	3981.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.4	5.4	3981.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	IC50	=	0.92	nM	9.04	Inhibition of human JAK2 by radiometric assay	33570945
Tyrosine-protein kinase JAK2	IC50	=	2.8	nM	8.55	Inhibition of JAK: The study of the effect of compounds on the activity of purif...	-
Tyrosine-protein kinase JAK2	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK1	IC50	=	3.3	nM	8.48	Inhibition of JAK: The study of the effect of compounds on the activity of purif...	-
Leukocyte tyrosine kinase receptor	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activated CDC42 kinase 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	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	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit alpha	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
33570945	10.1021/acs.jmedchem.0c01952	Tyrosine-protein kinase JAK2	2
33570945	10.1021/acs.jmedchem.0c01952	Unchecked	1

Data from ChEMBL 36 via Core Engine