Compound Detail

CHEMBL5934316

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CN(c1ncc(C(=O)NO)cn1)C12CC3CC(CC(C3)C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5934316
Phase	Preclinical
Structure Type	MOL
InChI Key	IXDSXOZCSDIMHI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.4

MW (Da)

2.00

ALogP

HBA

HBD

78.3

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	7.7	7.7	20.0	1
Histone deacetylase 3 CHEMBL1829	IC50	7.62	7.62	24.0	1
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	7.6	7.6	25.0	1
Histone deacetylase 6 CHEMBL1865	IC50	7.48	7.48	33.0	1
Histone deacetylase 4 CHEMBL3524	IC50	7.47	7.47	34.0	1
Histone deacetylase 7 CHEMBL2716	IC50	7.44	7.44	36.0	1
Histone deacetylase 9 CHEMBL4145	IC50	7.28	7.28	52.0	1
Histone deacetylase 2 CHEMBL1937	IC50	7.19	7.19	65.0	1
Histone deacetylase 5 CHEMBL2563	IC50	6.92	6.92	121.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.44	6.44	364.0	1
Histone deacetylase 11 CHEMBL3310	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	20.0	nM	7.7	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 3	IC50	=	24.0	nM	7.62	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Polyamine deacetylase HDAC10	IC50	=	25.0	nM	7.6	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 6	IC50	=	33.0	nM	7.48	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 4	IC50	=	34.0	nM	7.47	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 7	IC50	=	36.0	nM	7.44	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 9	IC50	=	52.0	nM	7.28	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 2	IC50	=	65.0	nM	7.19	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 5	IC50	=	121.0	nM	6.92	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 8	IC50	=	364.0	nM	6.44	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-
Histone deacetylase 11	IC50	=	3600.0	nM	5.44	IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by ...	-

Data from ChEMBL 36 via Core Engine