Compound Detail

CHEMBL5922741

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CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=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	CHEMBL5922741
Phase	Preclinical
Structure Type	MOL
InChI Key	SDZRYLPROGBZMB-UPVGTXGNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

837.9

MW (Da)

5.72

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	C47H52FN3O10
MW	837.94
Aromatic Rings	3
Heavy Atoms	61
NP-Likeness	0.73

Activity Summary

IC50 27 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transmembrane prolyl 4-hydroxylase CHEMBL3047	IC50	8.4	8.4	4.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.85	7.85	14.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.68	7.68	21.0	2
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	7.09	7.09	81.0	1
Unchecked CHEMBL612545	IC50	7.09	5.675	81.0	2
Nuclear factor NF-kappa-B p105 subunit CHEMBL3251	IC50	6.99	6.99	103.0	1
Protein kinase C delta type CHEMBL2996	IC50	6.85	6.85	142.0	2
Protein kinase C alpha type CHEMBL299	IC50	6.84	6.84	145.0	1
Protein kinase C eta type CHEMBL3616	IC50	6.84	6.84	145.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.91	5.91	1243.0	2
Protein kinase C epsilon type CHEMBL3582	IC50	5.8	5.8	1575.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	4.52	4.52	30082.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	4.4	4.4	40091.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	4.37	4.37	42354.0	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	=	4.0	nM	8.4	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Rho-associated protein kinase 2	IC50	=	14.0	nM	7.85	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 2	IC50	=	14.0	nM	7.85	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Rho-associated protein kinase 1	IC50	=	21.0	nM	7.68	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 1	IC50	=	21.0	nM	7.68	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	81.0	nM	7.09	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Unchecked	IC50	=	81.0	nM	7.09	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Nuclear factor NF-kappa-B p105 subunit	IC50	=	103.0	nM	6.99	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C delta type	IC50	=	142.0	nM	6.85	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C delta type	IC50	=	142.0	nM	6.85	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C alpha type	IC50	=	145.0	nM	6.84	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C eta type	IC50	=	145.0	nM	6.84	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	1243.0	nM	5.91	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	1243.0	nM	5.91	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	1575.0	nM	5.8	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	1575.0	nM	5.8	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK3	IC50	=	30082.0	nM	4.52	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Tyrosine-protein kinase JAK3	IC50	=	30082.0	nM	4.52	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	40091.0	nM	4.4	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	40091.0	nM	4.4	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-

Data from ChEMBL 36 via Core Engine