Compound Detail

CHEMBL5562535

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5562535
Phase	Preclinical
Structure Type	MOL
InChI Key	GDEUGPAXISTNCP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

4.39

ALogP

HBA

HBD

112.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.04	7.04	90.5	1
Histone deacetylase 1 CHEMBL325	IC50	5.38	5.38	4118.0	1
MV4-11 CHEMBL613835	IC50	5.19	5.19	6400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	90.5	nM	7.04	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1...	38048697
Histone deacetylase 1	IC50	=	4118.0	nM	5.38	Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 resi...	38048697
MV4-11	IC50	=	6400.0	nM	5.19	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