Compound Detail

CHEMBL2023841

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C=S(=O)(O)c1ccc2c(c1)C(C)(C)C1=[N+]2CCC2OC3CCN4C(=C3C=C12)C(C)(C)c1cc(CC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCNCCNS(=O)(=O)c2cccc3cnccc23)C(N)=O)ccc14

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2023841
Phase	Preclinical
Structure Type	MOL
InChI Key	LBELPXKBSWIZDQ-GRBGTUGSSA-O

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2268.9

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C105H168N37O16S2+
MW	2268.88

Activity Summary

Kd 9 meas. best 9.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	9.57	9.41	0.3	3
Rho-associated protein kinase 1 CHEMBL3231	Kd	8.89	8.89	1.3	1
cGMP-dependent protein kinase 1 CHEMBL4273	Kd	8.89	8.89	1.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Kd	8.15	8.15	7.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Kd	7.92	7.92	12.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Kd	7.8	7.8	16.0	1
Serine/threonine-protein kinase Sgk1 CHEMBL2343	Kd	7.55	7.55	28.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	0.27	nM	9.57	Binding affinity to His6-tagged recombinant human PKCeta S472D mutant by fluores...	22521647
Unchecked	Kd	=	0.42	nM	9.38	Binding affinity to His6-tagged recombinant human PKCdelta S472D mutant by fluor...	22521647
Unchecked	Kd	=	0.52	nM	9.28	Binding affinity to recombinant bovine PKAc by fluorescence anisotropy assay	22521647
cGMP-dependent protein kinase 1	Kd	=	1.3	nM	8.89	Binding affinity to His6-tagged recombinant human PKG1alpha by fluorescence anis...	22521647
Rho-associated protein kinase 1	Kd	=	1.3	nM	8.89	Binding affinity to His6-tagged recombinant human ROCK1 by fluorescence anisotro...	22521647
Ribosomal protein S6 kinase beta-1	Kd	=	7.0	nM	8.15	Binding affinity to His6-tagged recombinant human p70S6K by fluorescence anisotr...	22521647
Ribosomal protein S6 kinase alpha-5	Kd	=	12.0	nM	7.92	Binding affinity to His6-tagged recombinant human MSK1 by fluorescence anisotrop...	22521647
RAC-gamma serine/threonine-protein kinase	Kd	=	16.0	nM	7.8	Binding affinity to His6-tagged recombinant human AKT3 S472D mutant by fluoresce...	22521647
Serine/threonine-protein kinase Sgk1	Kd	=	28.0	nM	7.55	Binding affinity to SGK1 by fluorescence anisotropy assay	22521647

Literature References

PubMed	DOI	Target Context	# Activities
22521647	10.1016/j.bmcl.2012.03.101	Unchecked	3
22521647	10.1016/j.bmcl.2012.03.101	RAC-gamma serine/threonine-protein kinase	1
22521647	10.1016/j.bmcl.2012.03.101	Ribosomal protein S6 kinase alpha-5	1
22521647	10.1016/j.bmcl.2012.03.101	Ribosomal protein S6 kinase beta-1	1
22521647	10.1016/j.bmcl.2012.03.101	cGMP-dependent protein kinase 1	1
22521647	10.1016/j.bmcl.2012.03.101	Rho-associated protein kinase 1	1
22521647	10.1016/j.bmcl.2012.03.101	Rho-associated protein kinase 2	1
22521647	10.1016/j.bmcl.2012.03.101	Serine/threonine-protein kinase Sgk1	1

Data from ChEMBL 36 via Core Engine