Compound Detail

CHEMBL5752411

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CN(Cc1ccc(/C=C/C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5752411
Phase	Preclinical
Structure Type	MOL
InChI Key	JJVJGQDLQUPOQJ-HWKANZROSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.5

MW (Da)

3.99

ALogP

HBA

HBD

52.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 9.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 3 CHEMBL1829	IC50	9.12	8.38	0.8	2
Histone deacetylase 1 CHEMBL325	IC50	9.11	8.44	0.8	2
Histone deacetylase 2 CHEMBL1937	IC50	8.15	7.645	7.0	2
Histone deacetylase 6 CHEMBL1865	IC50	7.93	7.34	11.7	2
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	7.48	7.48	33.0	1
Histone deacetylase 5 CHEMBL2563	IC50	5.32	5.32	4747.0	1
Histone deacetylase 4 CHEMBL3524	IC50	4.69	4.69	20312.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 3	IC50	=	0.76	nM	9.12	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-
Histone deacetylase 1	IC50	=	0.78	nM	9.11	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-
Histone deacetylase 2	IC50	=	7.0	nM	8.15	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-
Histone deacetylase 6	IC50	=	11.7	nM	7.93	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-
Histone deacetylase 1	IC50	=	17.0	nM	7.77	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 3	IC50	=	23.0	nM	7.64	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Polyamine deacetylase HDAC10	IC50	=	33.0	nM	7.48	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 2	IC50	=	73.0	nM	7.14	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 6	IC50	=	180.0	nM	6.75	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 5	IC50	=	4747.0	nM	5.32	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-
Histone deacetylase 4	IC50	=	20312.0	nM	4.69	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-

Data from ChEMBL 36 via Core Engine