Compound Detail

CHEMBL5854473

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5854473
Phase	Preclinical
Structure Type	MOL
InChI Key	LYJKMVFAIXOQLE-KFTDLJQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

795.9

MW (Da)

5.20

ALogP

HBA

HBD

195.2

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H50FN3O9
MW	795.91
Aromatic Rings	3
Heavy Atoms	58
NP-Likeness	0.61

Activity Summary

IC50 27 meas. best 8.35

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transmembrane prolyl 4-hydroxylase CHEMBL3047	IC50	8.35	8.35	4.5	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.77	7.77	17.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.6	7.6	25.0	2
Nuclear factor NF-kappa-B p105 subunit CHEMBL3251	IC50	7.41	7.41	39.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	6.86	6.86	138.0	1
Unchecked CHEMBL612545	IC50	6.86	5.43	138.0	2
Protein kinase C alpha type CHEMBL299	IC50	6.76	6.76	173.0	1
Protein kinase C eta type CHEMBL3616	IC50	6.76	6.76	173.0	1
Protein kinase C delta type CHEMBL2996	IC50	6.65	6.65	225.0	2
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	6.02	6.02	955.0	2
Protein kinase C epsilon type CHEMBL3582	IC50	5.8	5.8	1578.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	4.67	4.67	21390.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	4.42	4.42	38496.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	4.39	4.39	40871.0	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	=	4.5	nM	8.35	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Rho-associated protein kinase 2	IC50	=	17.0	nM	7.77	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 2	IC50	=	17.0	nM	7.77	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Rho-associated protein kinase 1	IC50	=	25.0	nM	7.6	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 1	IC50	=	25.0	nM	7.6	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Nuclear factor NF-kappa-B p105 subunit	IC50	=	39.0	nM	7.41	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	138.0	nM	6.86	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Unchecked	IC50	=	138.0	nM	6.86	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C alpha type	IC50	=	173.0	nM	6.76	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C eta type	IC50	=	173.0	nM	6.76	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C delta type	IC50	=	225.0	nM	6.65	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C delta type	IC50	=	225.0	nM	6.65	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	955.0	nM	6.02	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	955.0	nM	6.02	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	1578.0	nM	5.8	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	1578.0	nM	5.8	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK3	IC50	=	21390.0	nM	4.67	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Tyrosine-protein kinase JAK3	IC50	=	21390.0	nM	4.67	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	38496.0	nM	4.42	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	38496.0	nM	4.42	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-

Data from ChEMBL 36 via Core Engine