Compound Detail

CHEMBL455735

Enter ChEMBL ID:

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

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL455735
Phase	Preclinical
Structure Type	MOL
InChI Key	DRLFGGSHPHJCRP-NUOIGXOXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1034.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C53H87N5O15
MW	1034.30

Activity Summary

IC50 5 meas. best 8.39

EC50 3 meas. best 5.95

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429	IC50	8.39	8.39	4.1	2
Histone deacetylase 6 CHEMBL1865	IC50	7.05	7.05	89.3	1
DU-145 CHEMBL613508	EC50	5.95	5.95	1120.0	1
SK-MES-1 CHEMBL614923	EC50	5.88	5.88	1330.0	1
NCI-H69 CHEMBL614805	EC50	5.84	5.84	1450.0	1
Histone deacetylase 8 CHEMBL3192	IC50	5.72	5.72	1890.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase (HDAC1 and HDAC2)	IC50	=	4.1	nM	8.39	Inhibition of HDAC1/2 from human HeLa cells nuclear extract by cell free fluorim...	19093884
Histone deacetylase (HDAC1 and HDAC2)	IC50	=	4.1	nM	8.39	Inhibition of HDAC1/2 (unknown origin)	31499358
Histone deacetylase 6	IC50	=	89.3	nM	7.05	Inhibition of HDAC6 from human HeLa cells nuclear extract by cell free fluorimet...	19093884
DU-145	EC50	=	1120.0	nM	5.95	Cytotoxicity against human DU145 cells after 72 hrs by trypan blue exclusion ass...	19093884
SK-MES-1	EC50	=	1330.0	nM	5.88	Cytotoxicity against human SKMES1 cells after 72 hrs by trypan blue exclusion as...	19093884
NCI-H69	EC50	=	1450.0	nM	5.84	Cytotoxicity against human NCI-H69 cells after 72 hrs by trypan blue exclusion a...	19093884
Histone deacetylase 8	IC50	=	1890.0	nM	5.72	Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimet...	19093884
Histone deacetylase 8	IC50	=	1890.0	nM	5.72	Inhibition of HDAC8 (unknown origin)	31499358

Literature References

PubMed	DOI	Target Context	# Activities
19093884	10.1021/jm801128g	Unchecked	2
19093884	10.1021/jm801128g	Histone deacetylase (HDAC1 and HDAC2)	1
19093884	10.1021/jm801128g	Histone deacetylase 8	1
19093884	10.1021/jm801128g	Histone deacetylase 6	1
19093884	10.1021/jm801128g	SK-MES-1	1
19093884	10.1021/jm801128g	NCI-H69	1
19093884	10.1021/jm801128g	DU-145	1
19093884	10.1021/jm801128g	ADMET	1
19093884	10.1021/jm801128g	HMEC	1
31499358	10.1016/j.ejmech.2019.111662	Histone deacetylase (HDAC1 and HDAC2)	1
31499358	10.1016/j.ejmech.2019.111662	Histone deacetylase 8	1
31499358	10.1016/j.ejmech.2019.111662	Unchecked	1

Data from ChEMBL 36 via Core Engine