Compound Detail

CHEMBL5867395

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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)C1CC1C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5867395
Phase	Preclinical
Structure Type	MOL
InChI Key	NZTPJNIILSLMRH-XGTQYUGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

807.9

MW (Da)

5.06

ALogP

HBA

HBD

195.2

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C46H50FN3O9
MW	807.92
Aromatic Rings	3
Heavy Atoms	59
NP-Likeness	0.58

Activity Summary

IC50 27 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transmembrane prolyl 4-hydroxylase CHEMBL3047	IC50	8.22	8.22	6.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.89	7.89	13.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.54	7.54	29.0	2
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	6.5	6.5	317.0	1
Unchecked CHEMBL612545	IC50	6.5	5.25	317.0	2
Protein kinase C alpha type CHEMBL299	IC50	6.48	6.48	331.0	1
Protein kinase C eta type CHEMBL3616	IC50	6.48	6.48	331.0	1
Protein kinase C delta type CHEMBL2996	IC50	6.29	6.29	509.0	2
Nuclear factor NF-kappa-B p105 subunit CHEMBL3251	IC50	5.75	5.75	1788.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.58	5.58	2641.0	2
Protein kinase C epsilon type CHEMBL3582	IC50	5.46	5.46	3455.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	4.93	4.93	11632.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	4.38	4.38	41673.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	4.33	4.33	46807.0	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	=	6.0	nM	8.22	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	=	29.0	nM	7.54	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 1	IC50	=	29.0	nM	7.54	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	317.0	nM	6.5	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Unchecked	IC50	=	317.0	nM	6.5	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C alpha type	IC50	=	331.0	nM	6.48	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C eta type	IC50	=	331.0	nM	6.48	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C delta type	IC50	=	509.0	nM	6.29	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C delta type	IC50	=	509.0	nM	6.29	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Nuclear factor NF-kappa-B p105 subunit	IC50	=	1788.0	nM	5.75	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	2641.0	nM	5.58	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	2641.0	nM	5.58	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	3455.0	nM	5.46	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	3455.0	nM	5.46	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK3	IC50	=	11632.0	nM	4.93	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Tyrosine-protein kinase JAK3	IC50	=	11632.0	nM	4.93	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK2	IC50	=	41673.0	nM	4.38	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Tyrosine-protein kinase JAK2	IC50	=	41673.0	nM	4.38	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-

Data from ChEMBL 36 via Core Engine