Compound Detail

CHEMBL4649487

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CCc1nc(N)nc(N)c1-c1ccc(-c2cn(CCCCCC(=O)NO)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4649487
Phase	Preclinical
Structure Type	MOL
InChI Key	QCVCOCOMJLADHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.5

MW (Da)

2.19

ALogP

HBA

HBD

157.9

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.34	7.34	46.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.58	6.58	260.0	1
Histone deacetylase 8 CHEMBL3192	IC50	5.55	5.55	2800.0	1
MDA-MB-231 CHEMBL400	IC50	4.42	4.42	38380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	46.0	nM	7.34	Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 preincu...	32061484
Histone deacetylase 1	IC50	=	260.0	nM	6.58	Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate preincuba...	32061484
Histone deacetylase 8	IC50	=	2800.0	nM	5.55	Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate class 2A ...	32061484
MDA-MB-231	IC50	=	38380.0	nM	4.42	Antiproliferative activity in human MDA-MB-231 cells assessed as inhibition of c...	32061484

PubMed	DOI	Target Context	# Activities
32061484	10.1016/j.bmc.2020.115345	Histone deacetylase 1	1
32061484	10.1016/j.bmc.2020.115345	Histone deacetylase 6	1
32061484	10.1016/j.bmc.2020.115345	Histone deacetylase 8	1
32061484	10.1016/j.bmc.2020.115345	A549	1
32061484	10.1016/j.bmc.2020.115345	MCF7	1
32061484	10.1016/j.bmc.2020.115345	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine