Compound Detail

CHEMBL126273

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL126273
Phase	Preclinical
Structure Type	MOL
InChI Key	AIBMQRSNQIFQAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.4

MW (Da)

4.83

ALogP

HBA

HBD

62.2

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	8.62	7.12	2.4	2
Histone deacetylase CHEMBL2093865	IC50	7.38	7.38	42.0	1
Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429	IC50	7.38	7.38	42.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.07	6.07	850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	2.39	nM	8.62	Inhibition of human HT1080 cells	18247554
Histone deacetylase (HDAC1 and HDAC2)	IC50	=	42.0	nM	7.38	Inhibitory activity against histone deacetylase (HDAC1 and HDAC2) isolated from ...	14552787
Histone deacetylase	IC50	=	42.0	nM	7.38	Inhibition of HDAC from human K562 cells	18247554
NON-PROTEIN TARGET	IC50	=	850.0	nM	6.07	Antiproliferative activity against human MDA-435 breast carcinoma cell line	14552787
HT-1080	IC50	=	2390.0	nM	5.62	Antiproliferative activity against human HT1080 fibrosarcoma 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