Compound Detail

CHEMBL3621294

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O=C(CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3621294
Phase	Preclinical
Structure Type	MOL
InChI Key	BYONQPGKUFXDPQ-ATVHPVEESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

3.29

ALogP

HBA

HBD

123.3

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 9.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	9.49	9.49	0.3	1
Histone deacetylase 3 CHEMBL1829	IC50	9.18	9.18	0.7	1
Histone deacetylase 2 CHEMBL1937	IC50	8.96	8.96	1.1	1
Histone deacetylase 8 CHEMBL3192	IC50	7.22	7.22	60.2	1
Histone deacetylase CHEMBL2093865	IC50	6.93	6.93	117.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.73	6.73	185.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.62	6.62	237.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.44	6.44	364.5	1
Histone deacetylase 5 CHEMBL2563	IC50	6.07	6.07	850.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	5.93	5.93	1187.0	1
MDA-MB-231 CHEMBL400	IC50	4.54	4.54	29000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	0.323	nM	9.49	Inhibition of HDAC6 (unknown origin)	-
Histone deacetylase 3	IC50	=	0.669	nM	9.18	Inhibition of HDAC3 (unknown origin)	-
Histone deacetylase 2	IC50	=	1.11	nM	8.96	Inhibition of HDAC2 (unknown origin)	-
Histone deacetylase 8	IC50	=	60.2	nM	7.22	Inhibition of HDAC8 (unknown origin)	-
Histone deacetylase	IC50	=	117.0	nM	6.93	Inhibition of HDAC isolated from human HeLa cells by fluorimetric assay	-
Platelet-derived growth factor receptor beta	IC50	=	185.0	nM	6.73	Inhibition of PDGFRb (unknown origin)	-
Vascular endothelial growth factor receptor 2	IC50	=	237.0	nM	6.62	Inhibition of VEGFR2 (unknown origin)	-
Vascular endothelial growth factor receptor 1	IC50	=	364.5	nM	6.44	Inhibition of VEGFR1 (unknown origin)	-
Histone deacetylase 5	IC50	=	850.0	nM	6.07	Inhibition of HDAC5 (unknown origin)	-
Platelet-derived growth factor receptor alpha	IC50	=	1187.0	nM	5.93	Inhibition of PDGFRa (unknown origin)	-
MDA-MB-231	IC50	=	29000.0	nM	4.54	Cytotoxicity against human MDA-MB-231 cells assessed as reduction of cell viabil...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C4MD00211C	MDA-MB-231	3
-	10.1039/C4MD00211C	Xenopus laevis	3
-	10.1039/C4MD00211C	NON-PROTEIN TARGET	2
-	10.1039/C4MD00211C	Histone deacetylase	2
-	10.1039/C4MD00211C	Histone deacetylase 5	1
-	10.1039/C4MD00211C	MDA-MB-468	1
-	10.1039/C4MD00211C	CCRF-CEM	1
-	10.1039/C4MD00211C	Unchecked	1
-	10.1039/C4MD00211C	Histone deacetylase 9	1
-	10.1039/C4MD00211C	Histone deacetylase 8	1
-	10.1039/C4MD00211C	Histone deacetylase 7	1
-	10.1039/C4MD00211C	Histone deacetylase 6	1
-	10.1039/C4MD00211C	Histone deacetylase 4	1
-	10.1039/C4MD00211C	Mast/stem cell growth factor receptor Kit	1
-	10.1039/C4MD00211C	Vascular endothelial growth factor receptor 1	1
-	10.1039/C4MD00211C	Vascular endothelial growth factor receptor 2	1
-	10.1039/C4MD00211C	Platelet-derived growth factor receptor alpha	1
-	10.1039/C4MD00211C	Platelet-derived growth factor receptor beta	1
-	10.1039/C4MD00211C	Histone deacetylase 1	1
-	10.1039/C4MD00211C	Histone deacetylase 2	1

Data from ChEMBL 36 via Core Engine