Compound Detail

CHEMBL3353925

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O=C1CC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3353925
Phase	Preclinical
Structure Type	MOL
InChI Key	YYSCXBPFYMVUDP-LSDHHAIUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.5

MW (Da)

1.88

ALogP

HBA

HBD

87.3

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	8.52	8.52	3.0	1
Histone deacetylase 3 CHEMBL1829	IC50	8.3	8.3	5.0	1
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	7.96	7.96	11.0	1
Histone deacetylase 1 CHEMBL325	IC50	7.89	7.89	13.0	1
Histone deacetylase 11 CHEMBL3310	IC50	7.85	7.85	14.0	1
Histone deacetylase 2 CHEMBL1937	IC50	7.11	7.11	78.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.55	6.55	281.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.49	5.49	3230.0	1
L6 CHEMBL614793	IC50	5.28	5.28	5250.0	1
Plasmodium falciparum CHEMBL364	IC50	5.01	5.01	9660.0	1
Giardia intestinalis CHEMBL612652	IC50	4.91	4.91	12300.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.59	4.59	25800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	3.0	nM	8.52	Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis	25563890
Histone deacetylase 3	IC50	=	5.0	nM	8.3	Inhibition of human HDAC3 using RHKK(Ac) as substrate by fluorimetric analysis	25563890
Polyamine deacetylase HDAC10	IC50	=	11.0	nM	7.96	Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis	25563890
Histone deacetylase 1	IC50	=	13.0	nM	7.89	Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis	25563890
Histone deacetylase 11	IC50	=	14.0	nM	7.85	Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis	25563890
Histone deacetylase 2	IC50	=	78.0	nM	7.11	Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis	25563890
Histone deacetylase 8	IC50	=	281.0	nM	6.55	Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analys...	25563890
Trypanosoma brucei rhodesiense	IC50	=	3230.0	nM	5.49	Antiprotozoan activity against Trypanosoma brucei rhodesiense STIB 900 trypomast...	25563890
L6	IC50	=	5250.0	nM	5.28	Cytotoxicity against rat L6 cells	25563890
Plasmodium falciparum	IC50	=	9660.0	nM	5.01	Antiprotozoan activity against Plasmodium falciparum NF54 IEF forms	25563890
Giardia intestinalis	IC50	=	12300.0	nM	4.91	Antiprotozoan activity against Giardia lamblia G1	25563890
Trypanosoma cruzi	IC50	=	25800.0	nM	4.59	Antiprotozoan activity against Trypanosoma cruzi Tulahuen C4 amastigotes	25563890

PubMed	DOI	Target Context	# Activities
25563890	10.1016/j.bmcl.2014.12.051	Histone deacetylase 1	1
25563890	10.1016/j.bmcl.2014.12.051	Histone deacetylase 2	1
25563890	10.1016/j.bmcl.2014.12.051	Histone deacetylase 3	1
25563890	10.1016/j.bmcl.2014.12.051	Histone deacetylase 6	1
25563890	10.1016/j.bmcl.2014.12.051	Histone deacetylase 8	1
25563890	10.1016/j.bmcl.2014.12.051	Polyamine deacetylase HDAC10	1
25563890	10.1016/j.bmcl.2014.12.051	Histone deacetylase 11	1
25563890	10.1016/j.bmcl.2014.12.051	Trypanosoma brucei rhodesiense	1
25563890	10.1016/j.bmcl.2014.12.051	Trypanosoma cruzi	1
25563890	10.1016/j.bmcl.2014.12.051	Leishmania donovani	1
25563890	10.1016/j.bmcl.2014.12.051	Plasmodium falciparum	1
25563890	10.1016/j.bmcl.2014.12.051	Giardia intestinalis	1
25563890	10.1016/j.bmcl.2014.12.051	L6	1

Data from ChEMBL 36 via Core Engine