Compound Detail

CHEMBL5814965

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CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5814965
Phase	Preclinical
Structure Type	MOL
InChI Key	QXQGSOMQKZFIRY-KUDXWLMMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

855.9

MW (Da)

5.67

ALogP

HBA

HBD

193.4

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C47H51F2N3O10
MW	855.93
Aromatic Rings	3
Heavy Atoms	62
NP-Likeness	0.64

Activity Summary

IC50 27 meas. best 7.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transmembrane prolyl 4-hydroxylase CHEMBL3047	IC50	7.96	7.96	11.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.89	7.89	13.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.72	7.72	19.0	2
Nuclear factor NF-kappa-B p105 subunit CHEMBL3251	IC50	7.55	7.55	28.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	7.15	7.15	71.0	1
Unchecked CHEMBL612545	IC50	7.15	5.575	71.0	2
Protein kinase C delta type CHEMBL2996	IC50	6.82	6.82	152.0	2
Protein kinase C alpha type CHEMBL299	IC50	6.72	6.72	190.0	1
Protein kinase C eta type CHEMBL3616	IC50	6.72	6.72	190.0	1
Protein kinase C epsilon type CHEMBL3582	IC50	6.61	6.61	244.0	2
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	6.28	6.28	523.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	4.75	4.75	17730.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	4.48	4.48	32886.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	4.42	4.42	38320.0	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	4.3	4.3	50000.0	2
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	4.3	4.3	50000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transmembrane prolyl 4-hydroxylase	IC50	=	11.0	nM	7.96	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Rho-associated protein kinase 2	IC50	=	13.0	nM	7.89	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 2	IC50	=	13.0	nM	7.89	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Rho-associated protein kinase 1	IC50	=	19.0	nM	7.72	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 1	IC50	=	19.0	nM	7.72	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Nuclear factor NF-kappa-B p105 subunit	IC50	=	28.0	nM	7.55	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	71.0	nM	7.15	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Unchecked	IC50	=	71.0	nM	7.15	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C delta type	IC50	=	152.0	nM	6.82	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C delta type	IC50	=	152.0	nM	6.82	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C alpha type	IC50	=	190.0	nM	6.72	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C eta type	IC50	=	190.0	nM	6.72	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C epsilon type	IC50	=	244.0	nM	6.61	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C epsilon type	IC50	=	244.0	nM	6.61	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
RAC-alpha serine/threonine-protein kinase	IC50	=	523.0	nM	6.28	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
RAC-alpha serine/threonine-protein kinase	IC50	=	523.0	nM	6.28	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK3	IC50	=	17730.0	nM	4.75	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Tyrosine-protein kinase JAK3	IC50	=	17730.0	nM	4.75	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	32886.0	nM	4.48	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	32886.0	nM	4.48	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-

Data from ChEMBL 36 via Core Engine