Compound Detail

CHEMBL4439518

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O=C(CCCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2ccccc21)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4439518
Phase	Preclinical
Structure Type	MOL
InChI Key	YPISVXLJFVZZRI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.5

MW (Da)

3.93

ALogP

HBA

HBD

113.3

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase CHEMBL3832944	IC50	8.82	8.82	1.5	1
HCT-116 CHEMBL394	IC50	6.22	6.22	600.0	1
NCI-H460 CHEMBL396	IC50	6.22	6.22	600.0	1
U-251 CHEMBL615022	IC50	6.22	6.19	600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase	IC50	=	1.5	nM	8.82	Inhibition of mouse liver HDAC using Boc-Lys (Ac)-AMC as substrate preincubated ...	30583248
HCT-116	IC50	=	600.0	nM	6.22	Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ...	30660827
NCI-H460	IC50	=	600.0	nM	6.22	Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit...	30660827
U-251	IC50	=	600.0	nM	6.22	Cytotoxicity against human U251 cells assessed as reduction in cell viability by...	30660827
U-251	IC50	=	700.0	nM	6.16	Antiproliferative activity against human U251 cells after 24 hrs by SRB assay	30583248

PubMed	DOI	Target Context	# Activities
30583248	10.1016/j.ejmech.2018.12.033	U-251	1
30583248	10.1016/j.ejmech.2018.12.033	Histone deacetylase	1
30660827	10.1016/j.ejmech.2019.01.017	HCT-116	1
30660827	10.1016/j.ejmech.2019.01.017	NCI-H460	1
30660827	10.1016/j.ejmech.2019.01.017	U-251	1

Data from ChEMBL 36 via Core Engine