Compound Detail

CHEMBL211625

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COc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL211625
Phase	Preclinical
Structure Type	MOL
InChI Key	LMZMJYFRBVPBFO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

4.15

ALogP

HBA

HBD

85.6

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.4	6.4	400.0	2
Histone deacetylase 1 CHEMBL325	IC50	6.36	5.92	440.0	3
Histone deacetylase 2 CHEMBL1937	IC50	6.3	6.3	500.0	1
HMEC CHEMBL614734	IC50	4.82	4.82	15000.0	1

Parameter	Value	Units	Species
F	20.0	%	Rattus norvegicus
F	20.0	%	Rattus norvegicus
T1/2	0.7	hr	Rattus norvegicus
T1/2	0.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	400.0	nM	6.4	Antiproliferative activity against human HCT116 cells by MTT assay	16713259
HCT-116	IC50	=	400.0	nM	6.4	Inhibition of human HCT116 cells	18247554
Histone deacetylase 1	IC50	=	440.0	nM	6.36	Inhibition of human recombinant HDAC1	17941625
Histone deacetylase 2	IC50	=	500.0	nM	6.3	Inhibition of human recombinant HDAC2	17941625
Histone deacetylase 1	IC50	=	2000.0	nM	5.7	Inhibition of human recombinant HDAC1	16713259
Histone deacetylase 1	IC50	=	2000.0	nM	5.7	Inhibition of HDAC1	18247554
HMEC	IC50	=	15000.0	nM	4.82	Cytotoxicity against human HMEC cells	16713259

PubMed	DOI	Target Context	# Activities
16713259	10.1016/j.bmcl.2006.05.005	HCT-116	4
17941625	10.1021/jm701079h	Histone deacetylase 1	2
18247554	10.1021/jm7011408	HCT-116	2
18247554	10.1021/jm7011408	A549	2
18247554	10.1021/jm7011408	SW48	2
18247554	10.1021/jm7011408	Rattus norvegicus	2
17941625	10.1021/jm701079h	Histone deacetylase 2	2
16713259	10.1016/j.bmcl.2006.05.005	SW48	2
16713259	10.1016/j.bmcl.2006.05.005	Rattus norvegicus	2
16713259	10.1016/j.bmcl.2006.05.005	PANC-1	1
-	10.6019/CHEMBL3301361	No relevant target	1
16713259	10.1016/j.bmcl.2006.05.005	Histone deacetylase 1	1
16713259	10.1016/j.bmcl.2006.05.005	Mus musculus	1
17941625	10.1021/jm701079h	Histone deacetylase 3	1
17941625	10.1021/jm701079h	Histone deacetylase 8	1
17941625	10.1021/jm701079h	Histone deacetylase 4	1
17941625	10.1021/jm701079h	Histone deacetylase 5	1
17941625	10.1021/jm701079h	Histone deacetylase 7	1
16713259	10.1016/j.bmcl.2006.05.005	T-24	1
16713259	10.1016/j.bmcl.2006.05.005	Histone deacetylase	1

Data from ChEMBL 36 via Core Engine