Compound Detail

CHEMBL4576489

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CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4576489
Phase	Preclinical
Structure Type	MOL
InChI Key	OSVUGUHRKMMBSE-INMRTLOZSA-N

177

Targets

177

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

915.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C50H56BF2N7O7
MW	915.85

Activity Summary

Kd 177 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Kd	8.7	8.7	2.0	1
Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872	Kd	8.52	8.52	3.0	1
Protein kinase C delta type CHEMBL2996	Kd	8.52	8.52	3.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Kd	8.52	8.52	3.0	1
Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform CHEMBL4004	Kd	8.52	8.52	3.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Kd	8.52	8.52	3.0	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Kd	8.52	8.52	3.0	1
Serine/threonine-protein kinase MARK1 CHEMBL5940	Kd	8.52	8.52	3.0	1
Serine/threonine-protein kinase SIK1 CHEMBL6082	Kd	8.52	8.52	3.0	1
Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708	Kd	8.4	8.4	4.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Kd	8.4	8.4	4.0	1
Ribosomal protein S6 kinase alpha-2 CHEMBL3906	Kd	8.4	8.4	4.0	1
Serine/threonine-protein kinase 4 CHEMBL4598	Kd	8.4	8.4	4.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Kd	8.4	8.4	4.0	1
AP2-associated protein kinase 1 CHEMBL3830	Kd	8.3	8.3	5.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Kd	8.22	8.22	6.0	1
Serine/threonine-protein kinase N1 CHEMBL3384	Kd	8.22	8.22	6.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	8.22	8.22	6.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Kd	8.22	8.22	6.0	1
Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284	Kd	8.22	8.22	6.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Kd	8.22	8.22	6.0	1
Serine/threonine-protein kinase 33 CHEMBL6005	Kd	8.22	8.22	6.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Kd	8.15	8.15	7.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Kd	8.1	8.1	8.0	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Kd	8.05	8.05	9.0	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Kd	8.05	8.05	9.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Kd	8.05	8.05	9.0	1
NUAK family SNF1-like kinase 2 CHEMBL5698	Kd	7.96	7.96	11.0	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Kd	7.92	7.92	12.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	7.89	7.89	13.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Kd	7.89	7.89	13.0	1
Non-receptor tyrosine-protein kinase TNK1 CHEMBL5334	Kd	7.89	7.89	13.0	1
NUAK family SNF1-like kinase 1 CHEMBL5784	Kd	7.89	7.89	13.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	Kd	7.85	7.85	14.0	1
Serine/threonine-protein kinase ULK3 CHEMBL5047	Kd	7.85	7.85	14.0	1
Calcium/calmodulin-dependent protein kinase kinase 1 CHEMBL5256	Kd	7.85	7.85	14.0	1
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345	Kd	7.82	7.82	15.0	1
Protein kinase C epsilon type CHEMBL3582	Kd	7.82	7.82	15.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Kd	7.82	7.82	15.0	1
Dual specificity mitogen-activated protein kinase kinase 6 CHEMBL2171	Kd	7.8	7.8	16.0	1
Rho-associated protein kinase 2 CHEMBL2973	Kd	7.8	7.8	16.0	1
Protein kinase C beta type CHEMBL3045	Kd	7.77	7.77	17.0	1
Protein kinase C theta type CHEMBL3920	Kd	7.72	7.72	19.0	1
BMP-2-inducible protein kinase CHEMBL4522	Kd	7.72	7.72	19.0	1
NT-3 growth factor receptor CHEMBL5608	Kd	7.72	7.72	19.0	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Kd	7.72	7.72	19.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	7.7	7.7	20.0	1
Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749	Kd	7.62	7.62	24.0	1
Death-associated protein kinase 3 CHEMBL2468	Kd	7.6	7.6	25.0	1
High affinity nerve growth factor receptor CHEMBL2815	Kd	7.6	7.6	25.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ribosomal protein S6 kinase alpha-3	Kd	=	2.0	nM	8.7	Binding affinity to recombinant human full length N-terminal GST-tagged RPS6KA3 ...	31526603
Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform	Kd	=	3.0	nM	8.52	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged PHKG1...	31526603
Protein kinase C delta type	Kd	=	3.0	nM	8.52	Binding affinity to recombinant human full length N-terminal GST-tagged PRKCD ex...	31526603
Serine/threonine-protein kinase MARK1	Kd	=	3.0	nM	8.52	Binding affinity to recombinant full-length N-terminal His-FLAG-tagged MARK1 (un...	31526603
Serine/threonine-protein kinase MARK2	Kd	=	3.0	nM	8.52	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged MARK2...	31526603
Serine/threonine-protein kinase SIK2	Kd	=	3.0	nM	8.52	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged SIK2 ...	31526603
Serine/threonine-protein kinase 3	Kd	=	3.0	nM	8.52	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged STK3 ...	31526603
Mitogen-activated protein kinase kinase kinase 9	Kd	=	3.0	nM	8.52	Binding affinity to recombinant N-terminal His-FLAG-GST-tagged MAP3K9 (unknown o...	31526603
Serine/threonine-protein kinase SIK1	Kd	=	3.0	nM	8.52	Binding affinity to recombinant full-length N-terminal His-FLAG-tagged SIK1 (unk...	31526603
Mitogen-activated protein kinase kinase kinase 11	Kd	=	4.0	nM	8.4	Binding affinity to recombinant N-terminal His-FLAG-GST-tagged MAP3K11 (unknown ...	31526603
Ribosomal protein S6 kinase alpha-2	Kd	=	4.0	nM	8.4	Binding affinity to recombinant human full length N-terminal GST-tagged RPS6KA2 ...	31526603
Serine/threonine-protein kinase 4	Kd	=	4.0	nM	8.4	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged STK4 ...	31526603
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	Kd	=	4.0	nM	8.4	Binding affinity to recombinant human full length N-terminal his-tagged PDK1 exp...	31526603
Serine/threonine-protein kinase N2	Kd	=	4.0	nM	8.4	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged PKN2 ...	31526603
AP2-associated protein kinase 1	Kd	=	5.0	nM	8.3	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged AAK1 ...	31526603
Serine/threonine-protein kinase N1	Kd	=	6.0	nM	8.22	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged PKN1 ...	31526603
MAP/microtubule affinity-regulating kinase 3	Kd	=	6.0	nM	8.22	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged MARK3...	31526603
Serine/threonine-protein kinase 33	Kd	=	6.0	nM	8.22	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged STK33...	31526603
Calcium/calmodulin-dependent protein kinase kinase 2	Kd	=	6.0	nM	8.22	Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged CAMKK...	31526603
STE20-like serine/threonine-protein kinase	Kd	=	6.0	nM	8.22	Binding affinity to recombinant N-terminal His-FLAG-GST-tagged SLK (unknown orig...	31526603

Literature References

PubMed	DOI	Target Context	# Activities
31526603	10.1016/j.bmcl.2019.126641	Tyrosine-protein kinase ZAP-70	1
31526603	10.1016/j.bmcl.2019.126641	Homeodomain-interacting protein kinase 2	1
31526603	10.1016/j.bmcl.2019.126641	Tyrosine-protein kinase TXK	1
31526603	10.1016/j.bmcl.2019.126641	Proto-oncogene tyrosine-protein kinase ROS	1
31526603	10.1016/j.bmcl.2019.126641	Ephrin type-B receptor 4	1
31526603	10.1016/j.bmcl.2019.126641	Dual specificity mitogen-activated protein kinase kinase 7	1
31526603	10.1016/j.bmcl.2019.126641	Cyclin-dependent kinase 5/CDK5 activator 1	1
31526603	10.1016/j.bmcl.2019.126641	Serine/threonine-protein kinase pim-2	1
31526603	10.1016/j.bmcl.2019.126641	Ephrin type-B receptor 2	1
31526603	10.1016/j.bmcl.2019.126641	cAMP-dependent protein kinase catalytic subunit PRKX	1
31526603	10.1016/j.bmcl.2019.126641	Ephrin type-A receptor 3	1
31526603	10.1016/j.bmcl.2019.126641	Serine/threonine-protein kinase Chk1	1
31526603	10.1016/j.bmcl.2019.126641	Myosin light chain kinase	1
31526603	10.1016/j.bmcl.2019.126641	MAP/microtubule affinity-regulating kinase 4	1
31526603	10.1016/j.bmcl.2019.126641	Serine/threonine-protein kinase MRCK gamma	1
31526603	10.1016/j.bmcl.2019.126641	Ephrin type-A receptor 4	1
31526603	10.1016/j.bmcl.2019.126641	Serine/threonine-protein kinase Chk2	1
31526603	10.1016/j.bmcl.2019.126641	Serine/threonine-protein kinase pim-3	1
31526603	10.1016/j.bmcl.2019.126641	Tyrosine-protein kinase JAK2	1
31526603	10.1016/j.bmcl.2019.126641	Tyrosine-protein kinase ABL1	1

Data from ChEMBL 36 via Core Engine