Compound Detail

CHEMBL385478

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c1cnc2[nH]cc(-c3ccnc(NC4CCCCC4)n3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL385478
Phase	Preclinical
Structure Type	MOL
InChI Key	JMHQUQCLIVNTHT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

293.4

MW (Da)

3.76

ALogP

HBA

HBD

66.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H19N5
MW	293.37
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-1.10

Activity Summary

Ki 21 meas. best 9.0

IC50 2 meas. best 7.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	9.0	9.0	1.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	8.4	8.4	4.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	8.2	8.2	6.3	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	7.85	7.85	14.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	7.6	7.6	25.1	1
HeLa CHEMBL399	IC50	7.51	7.51	31.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.5	7.5	31.6	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.4	7.4	39.8	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	7.3	7.3	50.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.3	7.3	50.1	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.9	6.9	125.9	1
Insulin receptor CHEMBL1981	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.8	6.8	158.5	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	6.5	6.5	316.2	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.3	6.3	501.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.2	6.2	631.0	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.0	6.0	1000.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.6	5.6	2511.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1/cyclin B	IC50	=	14.0	nM	7.85	Inhibition of CDK1/cyclinB by Flashplate assay	16870444
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
HeLa	IC50	=	31.0	nM	7.51	Antiproliferative activity against human HeLa cell line assessed as incorporatio...	16870444
Glycogen synthase kinase-3 beta	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	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...	-
Interleukin-1 receptor-associated kinase 4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin receptor	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...	-
Serine/threonine-protein kinase pim-3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Non-receptor tyrosine-protein kinase TYK2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
16870444	10.1016/j.bmcl.2006.06.073	Cyclin-dependent kinase 1/cyclin B	1
16870444	10.1016/j.bmcl.2006.06.073	HeLa	1

Data from ChEMBL 36 via Core Engine