Compound Detail

CHEMBL5278968

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COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ccc(C(=O)NO)cc4)cc3n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5278968
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPDSADGKXLOVPB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.6

MW (Da)

3.35

ALogP

HBA

HBD

112.9

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.77	8.77	1.7	1
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	8.55	8.55	2.8	1
Histone deacetylase 2 CHEMBL1937	IC50	8.3	8.3	5.0	1
Histone deacetylase 11 CHEMBL3310	IC50	8.27	8.27	5.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.72	7.72	19.0	1
Histone deacetylase 6 CHEMBL1865	IC50	7.57	7.57	27.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.41	7.41	39.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.27	7.27	54.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1.7	nM	8.77	Inhibition of human HDAC1 by fluorogenic assay	36503229
Polyamine deacetylase HDAC10	IC50	=	2.8	nM	8.55	Inhibition of human HDAC10 by fluorogenic assay	36503229
Histone deacetylase 2	IC50	=	5.0	nM	8.3	Inhibition of human HDAC2 by fluorogenic assay	36503229
Histone deacetylase 11	IC50	=	5.4	nM	8.27	Inhibition of human HDAC11 by fluorogenic assay	36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	19.0	nM	7.72	Inhibition of human PI3Kalpha by ADP-Glo luminescent kinase assay	36503229
Histone deacetylase 6	IC50	=	27.0	nM	7.57	Inhibition of human HDAC6 by fluorogenic assay	36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	39.0	nM	7.41	Inhibition of human PI3Kdelta by ADP-Glo luminescent kinase assay	36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	54.0	nM	7.27	Inhibition of human PI3Kbeta by ADP-Glo luminescent kinase assay	36503229

PubMed	DOI	Target Context	# Activities
36503229	10.1021/acs.jmedchem.2c01070	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
36503229	10.1021/acs.jmedchem.2c01070	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
36503229	10.1021/acs.jmedchem.2c01070	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
36503229	10.1021/acs.jmedchem.2c01070	Histone deacetylase 1	1
36503229	10.1021/acs.jmedchem.2c01070	Histone deacetylase 2	1
36503229	10.1021/acs.jmedchem.2c01070	Histone deacetylase 6	1
36503229	10.1021/acs.jmedchem.2c01070	Polyamine deacetylase HDAC10	1
36503229	10.1021/acs.jmedchem.2c01070	Histone deacetylase 11	1

Data from ChEMBL 36 via Core Engine