Compound Detail

CHEMBL3356940

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CC(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3356940
Phase	Preclinical
Structure Type	MOL
InChI Key	FNRKKVARQRBUKS-ROUUACIJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.6

MW (Da)

2.62

ALogP

HBA

HBD

104.4

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase CHEMBL2093865	IC50	7.0	7.0	100.0	2
NCI-H460 CHEMBL396	IC50	7.0	7.0	100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	100.0	nM	7.0	Cytotoxicity against human NCI-H460 cells after 24 hrs by SRB assay	25233084
Histone deacetylase	IC50	=	100.0	nM	7.0	Inhibition of HDAC-mediated tubulin deacetylation in human NCI-H460 cells after ...	25233084
Histone deacetylase	IC50	=	100.0	nM	7.0	Inhibition of HDAC-mediated histone H4 deacetylation in human NCI-H460 cells aft...	25233084
NON-PROTEIN TARGET	IC50	=	130.0	nM	6.89	Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay	25233084

PubMed	DOI	Target Context	# Activities
25233084	10.1021/jm5008209	Histone deacetylase	2
25233084	10.1021/jm5008209	NCI-H460	1
25233084	10.1021/jm5008209	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine