Compound Detail

CHEMBL5218943

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CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CCCCCCCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5218943
Phase	Preclinical
Structure Type	MOL
InChI Key	JFLKCUMXGTXTHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

634.0

MW (Da)

6.00

ALogP

HBA

HBD

70.4

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 13 meas. best 5.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.63	5.63	2320.0	1
MCF7 CHEMBL387	IC50	5.63	5.63	2320.0	1
HCT-116 CHEMBL394	IC50	5.63	5.63	2320.0	1
Jurkat CHEMBL397	IC50	5.63	5.63	2320.0	1
HL60/ADR CHEMBL4296430	IC50	5.63	5.63	2320.0	1
Unchecked CHEMBL612545	IC50	5.63	5.63	2320.0	1
HEK293 CHEMBL614818	IC50	5.63	5.63	2320.0	1
Casein kinase 2 CHEMBL3832943	IC50	5.23	5.23	5890.0	2
Histone deacetylase 6 CHEMBL1865	IC50	5.05	5.05	8980.0	2
Histone deacetylase 1 CHEMBL325	IC50	4.86	4.86	13700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	2320.0	nM	5.63	Antiproliferative activity against human HCT-116 cells	37875056
Jurkat	IC50	=	2320.0	nM	5.63	Antiproliferative activity against human Jurkat cells	37875056
MCF7	IC50	=	2320.0	nM	5.63	Antiproliferative activity against human MCF7 cells	37875056
HL-60	IC50	=	2320.0	nM	5.63	Antiproliferative activity against human HL-60 cells	37875056
HEK293	IC50	=	2320.0	nM	5.63	Cytotoxicity against HEK293 cells	37875056
HL60/ADR	IC50	=	2320.0	nM	5.63	Antiproliferative activity against human HL-60/ADR cells	37875056
Unchecked	IC50	=	2320.0	nM	5.63	Antiproliferative activity against human HL-60/Vinc cells	37875056
Casein kinase 2	IC50	=	5890.0	nM	5.23	Inhibition of human recombinant GST-tagged CK-2 using RRRADDSDDDDD as substrate ...	33077264
Casein kinase 2	IC50	=	5890.0	nM	5.23	Inhibition of CK-2 (unknown origin)	37875056
Histone deacetylase 6	IC50	=	8980.0	nM	5.05	Inhibition of HDAC6 (unknown origin) using fluorogenic substrate incubated for 3...	33077264
Histone deacetylase 6	IC50	=	8980.0	nM	5.05	Inhibition of HDAC6 (unknown origin)	37875056
Histone deacetylase 1	IC50	=	13700.0	nM	4.86	Inhibition of HDAC1 (unknown origin) using fluorogenic substrate incubated for 3...	33077264
Histone deacetylase 1	IC50	=	13700.0	nM	4.86	Inhibition of HDAC1 (unknown origin)	37875056

PubMed	DOI	Target Context	# Activities
33077264	10.1016/j.ejmech.2020.112904	Histone deacetylase 6	1
33077264	10.1016/j.ejmech.2020.112904	Casein kinase 2	1
33077264	10.1016/j.ejmech.2020.112904	Histone deacetylase 1	1
37875056	10.1016/j.ejmech.2023.115879	HCT-116	1
37875056	10.1016/j.ejmech.2023.115879	Histone deacetylase 6	1
37875056	10.1016/j.ejmech.2023.115879	Jurkat	1
37875056	10.1016/j.ejmech.2023.115879	Histone deacetylase 1	1
37875056	10.1016/j.ejmech.2023.115879	MCF7	1
37875056	10.1016/j.ejmech.2023.115879	HL-60	1
37875056	10.1016/j.ejmech.2023.115879	HEK293	1
37875056	10.1016/j.ejmech.2023.115879	HL60/ADR	1
37875056	10.1016/j.ejmech.2023.115879	Unchecked	1
37875056	10.1016/j.ejmech.2023.115879	Casein kinase 2	1

Data from ChEMBL 36 via Core Engine