Compound Detail

CHEMBL5618084

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O=C(NO)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3[nH]1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5618084
Phase	Preclinical
Structure Type	MOL
InChI Key	CSPSXNPSWROICV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.2

MW (Da)

3.79

ALogP

HBA

HBD

85.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	9.7	9.7	0.2	1
MCF7 CHEMBL387	IC50	5.51	5.51	3110.0	1
U-87 MG CHEMBL614247	IC50	5.51	5.51	3110.0	1
SCC-25 CHEMBL614901	IC50	5.51	5.51	3110.0	1
HEK-293T CHEMBL3706568	IC50	4.25	4.25	56860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	0.2	nM	9.7	Inhibition of HDAC6 (unknown origin)	37875056
MCF7	IC50	=	3110.0	nM	5.51	Antiproliferative activity against human MCF7 cells	37875056
U-87 MG	IC50	=	3110.0	nM	5.51	Antiproliferative activity against human U-87 MG cells	37875056
SCC-25	IC50	=	3110.0	nM	5.51	Antiproliferative activity against human SCC-25 cells	37875056
HEK-293T	IC50	=	56860.0	nM	4.25	Cytotoxicity against HEK293T cells	37875056

PubMed	DOI	Target Context	# Activities
37875056	10.1016/j.ejmech.2023.115879	Histone deacetylase 6	1
37875056	10.1016/j.ejmech.2023.115879	MCF7	1
37875056	10.1016/j.ejmech.2023.115879	U-87 MG	1
37875056	10.1016/j.ejmech.2023.115879	SCC-25	1
37875056	10.1016/j.ejmech.2023.115879	HEK-293T	1

Data from ChEMBL 36 via Core Engine