Compound Detail

CHEMBL5571672

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COc1ccc(-c2cc(OCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5571672
Phase	Preclinical
Structure Type	MOL
InChI Key	DVVQBESAECVRJN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.6

MW (Da)

6.34

ALogP

HBA

HBD

112.2

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	6.75	6.75	177.5	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.43	6.43	369.0	1
MV4-11 CHEMBL613835	IC50	6.38	6.38	420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	177.5	nM	6.75	Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 resi...	38048697
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	369.0	nM	6.43	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1...	38048697
MV4-11	IC50	=	420.0	nM	6.38	Antiproliferative activity against human MV4-11 cells assessed as reduction in c...	38048697

PubMed	DOI	Target Context	# Activities
38048697	10.1016/j.ejmech.2023.116015	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
38048697	10.1016/j.ejmech.2023.116015	Histone deacetylase 1	1
38048697	10.1016/j.ejmech.2023.116015	MV4-11	1

Data from ChEMBL 36 via Core Engine