Compound Detail

CHEMBL5992697

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C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)C1CC1C(=O)OCc1ccc([C@@H](CN)C(=O)Nc2ccc3cnccc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5992697
Phase	Preclinical
Structure Type	MOL
InChI Key	HSRYETVWRVWJQQ-RTDIISPTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

775.9

MW (Da)

4.72

ALogP

HBA

HBD

195.2

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H49N3O9
MW	775.90
Aromatic Rings	3
Heavy Atoms	57
NP-Likeness	0.72

Activity Summary

IC50 25 meas. best 7.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	IC50	7.57	7.57	27.0	2
Rho-associated protein kinase 1 CHEMBL3231	IC50	7.24	7.24	58.0	2
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	IC50	6.48	6.48	332.0	1
Unchecked CHEMBL612545	IC50	6.48	6.48	332.0	1
Protein kinase C alpha type CHEMBL299	IC50	6.36	6.36	436.0	1
Protein kinase C eta type CHEMBL3616	IC50	6.36	6.36	436.0	1
Protein kinase C delta type CHEMBL2996	IC50	6.23	6.23	589.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.59	5.59	2573.0	2
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.59	5.59	2540.0	2
Protein kinase C epsilon type CHEMBL3582	IC50	5.38	5.38	4163.0	2
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	5.02	5.02	9574.0	2
Nuclear factor NF-kappa-B p105 subunit CHEMBL3251	IC50	5.0	5.0	10000.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	4.86	4.86	13799.0	2
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	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
Rho-associated protein kinase 2	IC50	=	27.0	nM	7.57	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Rho-associated protein kinase 2	IC50	=	27.0	nM	7.57	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 1	IC50	=	58.0	nM	7.24	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Rho-associated protein kinase 1	IC50	=	58.0	nM	7.24	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
cAMP-dependent protein kinase catalytic subunit alpha	IC50	=	332.0	nM	6.48	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Unchecked	IC50	=	332.0	nM	6.48	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C alpha type	IC50	=	436.0	nM	6.36	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C eta type	IC50	=	436.0	nM	6.36	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Protein kinase C delta type	IC50	=	589.0	nM	6.23	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C delta type	IC50	=	589.0	nM	6.23	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK3	IC50	=	2573.0	nM	5.59	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	2540.0	nM	5.59	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
RAC-alpha serine/threonine-protein kinase	IC50	=	2540.0	nM	5.59	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Tyrosine-protein kinase JAK3	IC50	=	2573.0	nM	5.59	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	4163.0	nM	5.38	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Protein kinase C epsilon type	IC50	=	4163.0	nM	5.38	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK1	IC50	=	9574.0	nM	5.02	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-
Tyrosine-protein kinase JAK1	IC50	=	9574.0	nM	5.02	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Nuclear factor NF-kappa-B p105 subunit	IC50	=	10000.0	nM	5.0	In Vitro Kinase Activity Assay: Inhibition of various kinases was assayed.	-
Tyrosine-protein kinase JAK2	IC50	=	13799.0	nM	4.86	In Vitro Comparison of the Effect of Corticosteroids, a ROCK Kinase and Compound...	-

Data from ChEMBL 36 via Core Engine