Compound Detail

CHEMBL5842146

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C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C[C@H](N)C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5842146
Phase	Preclinical
Structure Type	MOL
InChI Key	NKWSAYGUIMPROA-PNSJQOAOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

810.9

MW (Da)

4.14

ALogP

HBA

HBD

221.2

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H51FN4O9
MW	810.92
Aromatic Rings	3
Heavy Atoms	59
NP-Likeness	0.67

Activity Summary

IC50 27 meas. best 8.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	8.05	8.05	9.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.96	7.96	11.0	2
Transmembrane prolyl 4-hydroxylase CHEMBL3047	IC50	7.6	7.6	25.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	7.54	7.54	29.0	1
Unchecked CHEMBL612545	IC50	7.54	5.77	29.0	2
Protein kinase C alpha type CHEMBL299	IC50	7.29	7.29	51.0	1
Protein kinase C eta type CHEMBL3616	IC50	7.29	7.29	51.0	1
Nuclear factor NF-kappa-B p105 subunit CHEMBL3251	IC50	7.26	7.26	55.0	1
Protein kinase C delta type CHEMBL2996	IC50	7.25	7.25	56.0	2
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	7.02	7.02	95.0	2
Protein kinase C epsilon type CHEMBL3582	IC50	6.81	6.81	154.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.11	5.11	7729.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	4.72	4.72	19151.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	4.66	4.66	22021.0	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	4.46	4.46	34675.0	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
Rho-associated protein kinase 2	IC50	=	9.0	nM	8.05	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Rho-associated protein kinase 2	IC50	=	9.0	nM	8.05	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 1	IC50	=	11.0	nM	7.96	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 1	IC50	=	11.0	nM	7.96	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Transmembrane prolyl 4-hydroxylase	IC50	=	25.0	nM	7.6	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	29.0	nM	7.54	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Unchecked	IC50	=	29.0	nM	7.54	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C alpha type	IC50	=	51.0	nM	7.29	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C eta type	IC50	=	51.0	nM	7.29	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Nuclear factor NF-kappa-B p105 subunit	IC50	=	55.0	nM	7.26	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C delta type	IC50	=	56.0	nM	7.25	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C delta type	IC50	=	56.0	nM	7.25	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	95.0	nM	7.02	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	95.0	nM	7.02	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	154.0	nM	6.81	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	154.0	nM	6.81	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK3	IC50	=	7729.0	nM	5.11	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Tyrosine-protein kinase JAK3	IC50	=	7729.0	nM	5.11	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	19151.0	nM	4.72	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	19151.0	nM	4.72	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-

Data from ChEMBL 36 via Core Engine