Compound Detail

CHEMBL5206969

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O=C(NO)c1ccc(Cn2cc(-c3cccc(CO)c3)nc(N3CCOCC3)c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5206969
Phase	Preclinical
Structure Type	MOL
InChI Key	CXQPFENVZRMURL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.5

MW (Da)

1.41

ALogP

HBA

HBD

116.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.85	7.85	14.0	1
MV4-11 CHEMBL613835	IC50	7.16	7.16	70.0	1
HL-60 CHEMBL383	IC50	6.24	6.24	580.0	1
K562 CHEMBL385	IC50	6.23	6.23	590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	14.0	nM	7.85	Inhibition of HDAC6 (unknown origin)	36272186
MV4-11	IC50	=	70.0	nM	7.16	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	36272186
HL-60	IC50	=	580.0	nM	6.24	Antiproliferative activity against human HL-60 cells assessed as inhibition of c...	36272186
K562	IC50	=	590.0	nM	6.23	Antiproliferative activity against human K562 cells assessed as inhibition of ce...	36272186

PubMed	DOI	Target Context	# Activities
36272186	10.1016/j.bmc.2022.117067	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
36272186	10.1016/j.bmc.2022.117067	Histone deacetylase 6	2
36272186	10.1016/j.bmc.2022.117067	MV4-11	1
36272186	10.1016/j.bmc.2022.117067	HL-60	1
36272186	10.1016/j.bmc.2022.117067	K562	1

Data from ChEMBL 36 via Core Engine