Compound Detail

CHEMBL1990583

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Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1990583
Phase	Preclinical
Structure Type	MOL
InChI Key	DASFSPDIWCMVRW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

405.4

MW (Da)

3.35

ALogP

HBA

HBD

126.4

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H16FN7O2
MW	405.39
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.60

Activity Summary

Ki 27 meas. best 8.0

IC50 10 meas. best 8.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase B CHEMBL2185	IC50	8.05	8.05	9.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	8.0	8.0	10.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.5	7.5	31.6	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	7.1	7.1	79.4	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.8	6.8	158.5	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	6.53	6.53	296.0	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.5	6.5	316.2	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	6.47	6.47	340.0	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.4	6.4	398.1	1
Epidermal growth factor receptor CHEMBL203	Ki	6.4	6.4	398.1	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.25	6.25	566.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.1	6.1	794.3	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	6.1	6.1	794.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.0	6.0	1000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.96	5.96	1100.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.93	5.93	1180.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.9	5.9	1258.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.8	5.8	1584.9	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	5.73	5.73	1870.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	5.7	5.7	1995.3	1
Epidermal growth factor receptor CHEMBL203	IC50	5.68	5.68	2090.0	1
Protein kinase C delta type CHEMBL2996	Ki	5.5	5.5	3162.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.4	5.4	3981.1	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.4	5.4	3981.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	5.27	5.27	5340.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.2	5.2	6309.6	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.09	5.09	8140.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase B	IC50	=	9.0	nM	8.05	Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP	22727637
3-phosphoinositide-dependent protein kinase 1	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	IC50	=	296.0	nM	6.53	Inhibition of Erk2 in presence of 10 uM ATP	22727637
Interleukin-1 receptor-associated kinase 4	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	340.0	nM	6.47	Inhibition of Irak4 in presence of 10 uM ATP	22727637
Epidermal growth factor receptor	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	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
22727637	10.1016/j.bmcl.2012.05.125	Aurora kinase A	2
22727637	10.1016/j.bmcl.2012.05.125	Aurora kinase B	2
22727637	10.1016/j.bmcl.2012.05.125	Serine/threonine-protein kinase PLK4	1
22727637	10.1016/j.bmcl.2012.05.125	NCI-H1299	1
22727637	10.1016/j.bmcl.2012.05.125	Tyrosine-protein kinase Lck	1
22727637	10.1016/j.bmcl.2012.05.125	Receptor-type tyrosine-protein kinase FLT3	1
22727637	10.1016/j.bmcl.2012.05.125	Vascular endothelial growth factor receptor 2	1
22727637	10.1016/j.bmcl.2012.05.125	High affinity nerve growth factor receptor	1
22727637	10.1016/j.bmcl.2012.05.125	Epidermal growth factor receptor	1
22727637	10.1016/j.bmcl.2012.05.125	Glycogen synthase kinase-3 alpha	1
22727637	10.1016/j.bmcl.2012.05.125	Tyrosine-protein kinase JAK3	1
22727637	10.1016/j.bmcl.2012.05.125	Proto-oncogene tyrosine-protein kinase Src	1
22727637	10.1016/j.bmcl.2012.05.125	Activin receptor type-1-like	1
22727637	10.1016/j.bmcl.2012.05.125	Calcium/calmodulin-dependent protein kinase type IV	1
22727637	10.1016/j.bmcl.2012.05.125	Serine/threonine-protein kinase Chk1	1
22727637	10.1016/j.bmcl.2012.05.125	Insulin-like growth factor 1 receptor	1
22727637	10.1016/j.bmcl.2012.05.125	Tyrosine-protein kinase JAK2	1
22727637	10.1016/j.bmcl.2012.05.125	Mitogen-activated protein kinase 8	1
22727637	10.1016/j.bmcl.2012.05.125	Hepatocyte growth factor receptor	1
22727637	10.1016/j.bmcl.2012.05.125	MAP kinase p38	1

Data from ChEMBL 36 via Core Engine