Compound Detail

CHEMBL435415

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COc1cccc(OC)c1-c1csc(CCCCCCC(=O)NO)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL435415
Phase	Preclinical
Structure Type	MOL
InChI Key	ZEOTWNPXBDGMHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.5

MW (Da)

3.83

ALogP

HBA

HBD

80.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	8.7	7.2	2.0	2
Histone deacetylase CHEMBL2093865	IC50	8.37	8.37	4.3	1
Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429	IC50	8.37	8.37	4.3	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.54	5.54	2910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	2.0	nM	8.7	Inhibition of human HT1080 cells	18247554
Histone deacetylase (HDAC1 and HDAC2)	IC50	=	4.3	nM	8.37	Inhibitory activity against histone deacetylase (HDAC1 and HDAC2) isolated from ...	14552787
Histone deacetylase	IC50	=	4.3	nM	8.37	Inhibition of HDAC from human K562 cells	18247554
HT-1080	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human HT1080 fibrosarcoma cell line	14552787
NON-PROTEIN TARGET	IC50	=	2910.0	nM	5.54	Antiproliferative activity against human MDA-435 breast carcinoma cell line	14552787

PubMed	DOI	Target Context	# Activities
14552787	10.1016/j.bmcl.2003.07.012	Histone deacetylase (HDAC1 and HDAC2)	1
14552787	10.1016/j.bmcl.2003.07.012	HT-1080	1
14552787	10.1016/j.bmcl.2003.07.012	NON-PROTEIN TARGET	1
18247554	10.1021/jm7011408	Histone deacetylase	1
18247554	10.1021/jm7011408	HT-1080	1

Data from ChEMBL 36 via Core Engine