Compound Detail

CHEMBL5796974

Enter ChEMBL ID:

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

CN(Cc1ccc(/C=C/C(=O)NO)cc1)CC12CC3CC(CC(C3)C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5796974
Phase	Preclinical
Structure Type	MOL
InChI Key	WNIDBXBLQFPAJA-VOTSOKGWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

354.5

MW (Da)

3.85

ALogP

HBA

HBD

52.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H30N2O2
MW	354.49
Aromatic Rings	1
Heavy Atoms	26
NP-Likeness	-0.40

Activity Summary

IC50 20 meas. best 9.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 3 CHEMBL1829	IC50	9.52	8.9633	0.3	3
Histone deacetylase 1 CHEMBL325	IC50	9.52	8.8833	0.3	3
Histone deacetylase 2 CHEMBL1937	IC50	9.1	8.3867	0.8	3
Histone deacetylase 6 CHEMBL1865	IC50	8.74	8.15	1.8	3
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	8.7	8.375	2.0	2
Histone deacetylase 5 CHEMBL2563	IC50	7.12	6.5267	75.0	3
Histone deacetylase 4 CHEMBL3524	IC50	6.62	6.165	240.0	2
Histone deacetylase 8 CHEMBL3192	IC50	6.12	6.12	750.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 3	IC50	=	0.3	nM	9.52	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 1	IC50	=	0.3	nM	9.52	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-
Histone deacetylase 3	IC50	=	0.6	nM	9.22	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-
Histone deacetylase 2	IC50	=	0.8	nM	9.1	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-
Histone deacetylase 1	IC50	=	1.2	nM	8.92	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 6	IC50	=	1.8	nM	8.74	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Polyamine deacetylase HDAC10	IC50	=	2.0	nM	8.7	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 2	IC50	=	4.0	nM	8.4	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 6	IC50	=	4.1	nM	8.39	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-
Histone deacetylase 1	IC50	=	6.2	nM	8.21	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 3	IC50	=	7.1	nM	8.15	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Polyamine deacetylase HDAC10	IC50	=	8.9	nM	8.05	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 2	IC50	=	22.0	nM	7.66	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 6	IC50	=	48.0	nM	7.32	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 5	IC50	=	75.0	nM	7.12	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 4	IC50	=	240.0	nM	6.62	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 5	IC50	=	352.0	nM	6.45	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-
Histone deacetylase 8	IC50	=	750.0	nM	6.12	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 5	IC50	=	980.0	nM	6.01	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 4	IC50	=	1970.0	nM	5.71	HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien...	-

Data from ChEMBL 36 via Core Engine