Compound Detail

CHEMBL5192518

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O=C(NO)c1ccc(/C=N/NC(=O)c2cc(N3CCOCC3)nc(-c3cccc(O)c3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5192518
Phase	Preclinical
Structure Type	MOL
InChI Key	QIXCKSONTDMMTH-ZVHZXABRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.5

MW (Da)

1.57

ALogP

HBA

HBD

149.3

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 10 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.82	7.82	15.3	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.33	7.33	46.3	3
Histone deacetylase 8 CHEMBL3192	IC50	7.17	7.17	67.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.14	7.14	72.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.14	7.14	72.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	15.3	nM	7.82	Inhibition of HDAC6 (unknown origin)	33143937
Histone deacetylase 6	IC50	=	15.3	nM	7.82	Inhibition of full-length HDAC6 (unknown origin) by Color-de-Lys assay	34894440
Histone deacetylase 6	IC50	=	15.3	nM	7.82	Inhibition of HDAC6 (unknown origin)	38857566
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	46.3	nM	7.33	Inhibition of PI3K-alpha (unknown origin)	33143937
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	46.3	nM	7.33	Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression sys...	34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	46.3	nM	7.33	Inhibition of PI3Kalpha (unknown origin)	38857566
Histone deacetylase 8	IC50	=	67.6	nM	7.17	Inhibition of HDAC8 (unknown origin)	38857566
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	72.8	nM	7.14	Inhibition of PI3Kbeta (unknown origin)	38857566
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	72.4	nM	7.14	Inhibition of PI3Kdelta (unknown origin)	38857566
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1300.0	nM	5.89	Inhibition of PI3Kgamma (unknown origin)	38857566

PubMed	DOI	Target Context	# Activities
33143937	10.1016/j.ejmech.2020.112844	Histone deacetylase 6	1
33143937	10.1016/j.ejmech.2020.112844	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34894440	10.1016/j.ejmech.2021.114039	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34894440	10.1016/j.ejmech.2021.114039	Histone deacetylase 6	1
38857566	10.1016/j.ejmech.2024.116571	Histone deacetylase 1	1
38857566	10.1016/j.ejmech.2024.116571	Histone deacetylase 4	1
38857566	10.1016/j.ejmech.2024.116571	Histone deacetylase 6	1
38857566	10.1016/j.ejmech.2024.116571	Histone deacetylase 8	1
38857566	10.1016/j.ejmech.2024.116571	Histone deacetylase 11	1
38857566	10.1016/j.ejmech.2024.116571	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
38857566	10.1016/j.ejmech.2024.116571	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
38857566	10.1016/j.ejmech.2024.116571	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
38857566	10.1016/j.ejmech.2024.116571	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine