Compound Detail

CHEMBL272401

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CC(=O)CCCCC[C@H](NC1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL272401
Phase	Preclinical
Structure Type	MOL
InChI Key	KQYOQEZNUIXORM-AIBWNMTMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.6

MW (Da)

4.69

ALogP

HBA

HBD

74.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 15 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.89	7.89	13.0	1
Histone deacetylase 3 CHEMBL1829	IC50	7.85	7.85	14.0	1
Histone deacetylase 1 CHEMBL325	IC50	7.26	6.9633	55.0	3
Histone deacetylase 2 CHEMBL1937	IC50	6.77	6.77	170.0	1
MCF7 CHEMBL387	IC50	6.64	6.64	230.0	1
G-401 CHEMBL613509	IC50	6.6	6.6	250.0	1
HeLa CHEMBL399	IC50	6.37	6.37	430.0	1
U-937 CHEMBL612794	IC50	6.35	6.35	450.0	1
HCT-116 CHEMBL394	IC50	6.17	6.17	670.0	1
A2780 CHEMBL614004	IC50	5.77	5.77	1700.0	1
Histone deacetylase 5 CHEMBL2563	IC50	5.72	5.72	1900.0	1
A549 CHEMBL392	IC50	5.7	5.7	2000.0	1
Histone deacetylase 8 CHEMBL3192	IC50	5.52	5.52	3000.0	1

Parameter	Value	Units	Species
CL	54.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	13.0	nM	7.89	Inhibition of HDAC6	18247554
Histone deacetylase 3	IC50	=	14.0	nM	7.85	Inhibition of HDAC3	18247554
Histone deacetylase 1	IC50	=	55.0	nM	7.26	Inhibition of HDAC1	18247554
Histone deacetylase 1	IC50	=	55.0	nM	7.26	Inhibition of human HDAC1	18247554
Histone deacetylase 2	IC50	=	170.0	nM	6.77	Inhibition of HDAC2	18247554
MCF7	IC50	=	230.0	nM	6.64	Inhibition of human MCF7 cells	18247554
G-401	IC50	=	250.0	nM	6.6	Inhibition of human G401 cells	18247554
Histone deacetylase 1	IC50	=	430.0	nM	6.37	Inhibition of HDAC1 from human HeLa cells	18247554
HeLa	IC50	=	430.0	nM	6.37	Inhibition of human HeLa cells	18247554
U-937	IC50	=	450.0	nM	6.35	Inhibition of human U937 cells	18247554
HCT-116	IC50	=	670.0	nM	6.17	Inhibition of human HCT116 cells	18247554
A2780	IC50	=	1700.0	nM	5.77	Inhibition of human A2780 cells	18247554
Histone deacetylase 5	IC50	=	1900.0	nM	5.72	Inhibition of HDAC5	18247554
A549	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human A549 cells	18247554
Histone deacetylase 8	IC50	=	3000.0	nM	5.52	Inhibition of HDAC8	18247554

PubMed	DOI	Target Context	# Activities
18247554	10.1021/jm7011408	Histone deacetylase 1	3
18247554	10.1021/jm7011408	Liver microsomes	1
18247554	10.1021/jm7011408	Histone deacetylase 5	1
18247554	10.1021/jm7011408	NON-PROTEIN TARGET	1
18247554	10.1021/jm7011408	MCF7	1
18247554	10.1021/jm7011408	G-401	1
18247554	10.1021/jm7011408	A2780	1
18247554	10.1021/jm7011408	U-937	1
18247554	10.1021/jm7011408	A549	1
18247554	10.1021/jm7011408	HCT-116	1
18247554	10.1021/jm7011408	HeLa	1
18247554	10.1021/jm7011408	Histone deacetylase 8	1
18247554	10.1021/jm7011408	Histone deacetylase 7	1
18247554	10.1021/jm7011408	Histone deacetylase 6	1
18247554	10.1021/jm7011408	Histone deacetylase 3	1
18247554	10.1021/jm7011408	Histone deacetylase 2	1
18247554	10.1021/jm7011408	Histone deacetylase 4	1

Data from ChEMBL 36 via Core Engine