Compound Detail

CHEMBL5569757

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COc1ncc(-c2cc(OCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5569757
Phase	Preclinical
Structure Type	MOL
InChI Key	XNINFUMIQUWFMO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

648.7

MW (Da)

5.86

ALogP

HBA

HBD

158.4

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	9.7	9.7	0.2	1
MV4-11 CHEMBL613835	IC50	7.7	7.7	20.0	1
Histone deacetylase 1 CHEMBL325	IC50	5.45	5.45	3557.0	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	=	0.2	nM	9.7	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1...	38048697
MV4-11	IC50	=	20.0	nM	7.7	Antiproliferative activity against human MV4-11 cells assessed as reduction in c...	38048697
Histone deacetylase 1	IC50	=	3557.0	nM	5.45	Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 resi...	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