Compound Detail

CHEMBL5574499

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COc1ncc(-c2cc(OCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5574499
Phase	Preclinical
Structure Type	MOL
InChI Key	JXGUFPHFHYMLBE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.5

MW (Da)

4.92

ALogP

HBA

HBD

112.2

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.28	7.28	53.0	1
Histone deacetylase 1 CHEMBL325	IC50	5.28	5.28	5260.0	1
MV4-11 CHEMBL613835	IC50	4.9	4.9	12700.0	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	=	53.0	nM	7.28	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1...	38048697
Histone deacetylase 1	IC50	=	5260.0	nM	5.28	Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 resi...	38048697
MV4-11	IC50	=	12700.0	nM	4.9	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