Compound Detail

CHEMBL5092694

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COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCC(=O)NO)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5092694
Phase	Preclinical
Structure Type	MOL
InChI Key	BQWOADPHKHJFSX-XYOKQWHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.6

MW (Da)

3.16

ALogP

HBA

HBD

153.2

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.24

EC50 1 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.24	7.24	57.0	2
Histone deacetylase 3 CHEMBL1829	IC50	6.92	6.92	120.2	2
No relevant target CHEMBL2362975	EC50	4.72	4.72	19100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	57.0	nM	7.24	Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su...	33769811
Histone deacetylase 6	IC50	=	57.54	nM	7.24	Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su...	33769811
Histone deacetylase 3	IC50	=	121.0	nM	6.92	Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su...	33769811
Histone deacetylase 3	IC50	=	120.23	nM	6.92	Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su...	33769811
No relevant target	EC50	=	19100.0	nM	4.72	Antioxidant activity assessed as DPPH radical scavenging activity incubated for ...	33769811

PubMed	DOI	Target Context	# Activities
33769811	10.1021/acs.jmedchem.0c01940	Histone deacetylase 3	2
33769811	10.1021/acs.jmedchem.0c01940	Histone deacetylase 6	2
33769811	10.1021/acs.jmedchem.0c01940	No relevant target	2
33769811	10.1021/acs.jmedchem.0c01940	Unchecked	1

Data from ChEMBL 36 via Core Engine