Compound Detail

CHEMBL5425559

Enter ChEMBL ID:

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

CC(C)C(C(=O)Nc1ccc(C(=O)NO)nc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5425559
Phase	Preclinical
Structure Type	MOL
InChI Key	DJUWADUNXSFHSV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.4

MW (Da)

2.58

ALogP

HBA

HBD

91.3

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 7.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.39	7.39	41.0	1
Histone deacetylase 3 CHEMBL1829	IC50	6.17	6.17	681.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.05	6.05	882.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.0	6.0	1010.0	1
K562 CHEMBL385	IC50	5.98	5.98	1040.0	1
HCT-116 CHEMBL394	IC50	5.88	5.88	1310.0	1
A549 CHEMBL392	IC50	5.43	5.43	3750.0	1
Histone deacetylase 4 CHEMBL3524	IC50	4.2	4.2	63200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	41.0	nM	7.39	Inhibition of human recombinant HDAC6 using fluorogenic p53 (379-382 residues) (...	36549114
Histone deacetylase 3	IC50	=	681.0	nM	6.17	Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (...	36549114
Histone deacetylase 8	IC50	=	882.0	nM	6.05	Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-38...	36549114
Histone deacetylase 1	IC50	=	1010.0	nM	6.0	Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (...	36549114
K562	IC50	=	1040.0	nM	5.98	Antiproliferative activity against human K562 cells incubated for 72 hrs by Cell...	36549114
HCT-116	IC50	=	1310.0	nM	5.88	Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C...	36549114
A549	IC50	=	3750.0	nM	5.43	Antiproliferative activity against human A549 cells incubated for 72 hrs by Cell...	36549114
Histone deacetylase 4	IC50	=	63200.0	nM	4.2	Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifl...	36549114

PubMed	DOI	Target Context	# Activities
36549114	10.1016/j.ejmech.2022.115022	Histone deacetylase 1	1
36549114	10.1016/j.ejmech.2022.115022	Histone deacetylase 3	1
36549114	10.1016/j.ejmech.2022.115022	Histone deacetylase 4	1
36549114	10.1016/j.ejmech.2022.115022	Histone deacetylase 6	1
36549114	10.1016/j.ejmech.2022.115022	Histone deacetylase 8	1
36549114	10.1016/j.ejmech.2022.115022	HCT-116	1
36549114	10.1016/j.ejmech.2022.115022	A549	1
36549114	10.1016/j.ejmech.2022.115022	K562	1

Data from ChEMBL 36 via Core Engine