Compound Detail

CHEMBL5916377

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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)c1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5916377
Phase	Preclinical
Structure Type	MOL
InChI Key	BJLOBSMGZUMYOP-WDNLRGLVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

844.0

MW (Da)

6.35

ALogP

HBA

HBD

195.2

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C49H50FN3O9
MW	843.95
Aromatic Rings	4
Heavy Atoms	62
NP-Likeness	0.52

Activity Summary

IC50 27 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transmembrane prolyl 4-hydroxylase CHEMBL3047	IC50	7.82	7.82	15.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.58	7.58	26.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.44	7.44	36.0	2
Nuclear factor NF-kappa-B p105 subunit CHEMBL3251	IC50	7.26	7.26	55.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	6.93	6.93	117.0	1
Unchecked CHEMBL612545	IC50	6.93	5.465	117.0	2
Protein kinase C alpha type CHEMBL299	IC50	6.55	6.55	282.0	1
Protein kinase C eta type CHEMBL3616	IC50	6.55	6.55	282.0	1
Protein kinase C delta type CHEMBL2996	IC50	6.45	6.45	357.0	2
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.87	5.87	1358.0	2
Protein kinase C epsilon type CHEMBL3582	IC50	5.44	5.44	3614.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	4.44	4.44	36241.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	4.36	4.36	43246.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	4.3	4.3	50000.0	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	=	15.0	nM	7.82	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Rho-associated protein kinase 2	IC50	=	26.0	nM	7.58	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 2	IC50	=	26.0	nM	7.58	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Rho-associated protein kinase 1	IC50	=	36.0	nM	7.44	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 1	IC50	=	36.0	nM	7.44	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.	-
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	117.0	nM	6.93	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Unchecked	IC50	=	117.0	nM	6.93	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C alpha type	IC50	=	282.0	nM	6.55	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C eta type	IC50	=	282.0	nM	6.55	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C delta type	IC50	=	357.0	nM	6.45	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C delta type	IC50	=	357.0	nM	6.45	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	1358.0	nM	5.87	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	1358.0	nM	5.87	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	3614.0	nM	5.44	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	3614.0	nM	5.44	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK2	IC50	=	36241.0	nM	4.44	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Tyrosine-protein kinase JAK2	IC50	=	36241.0	nM	4.44	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK3	IC50	=	43246.0	nM	4.36	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Tyrosine-protein kinase JAK3	IC50	=	43246.0	nM	4.36	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-

Data from ChEMBL 36 via Core Engine