Compound Detail

CHEMBL126274

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O=C(CCCCCCc1nc(-c2ccc(-c3ccccc3)cc2)cs1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL126274
Phase	Preclinical
Structure Type	MOL
InChI Key	VWBBPADKULAZAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

5.48

ALogP

HBA

HBD

62.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	8.88	7.38	1.3	2
Histone deacetylase CHEMBL2093865	IC50	7.96	7.96	11.0	1
Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429	IC50	7.96	7.96	11.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.71	5.71	1950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	1.32	nM	8.88	Inhibition of human HT1080 cells	18247554
Histone deacetylase (HDAC1 and HDAC2)	IC50	=	11.0	nM	7.96	Inhibitory activity against histone deacetylase (HDAC1 and HDAC2) isolated from ...	14552787
Histone deacetylase	IC50	=	11.0	nM	7.96	Inhibition of HDAC from human K562 cells	18247554
HT-1080	IC50	=	1320.0	nM	5.88	Antiproliferative activity against human HT1080 fibrosarcoma cell line	14552787
NON-PROTEIN TARGET	IC50	=	1950.0	nM	5.71	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